diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS
index b145a3178f7e32740c5c9fdf98e8bbfabda04fae..75b79443c396085d703b9afb970ea06fdaf7478c 100644
--- a/.github/CODEOWNERS
+++ b/.github/CODEOWNERS
@@ -16,6 +16,7 @@ src/COMPRESS/* @akohlmey
src/GPU/* @ndtrung81
src/KOKKOS/* @stanmoore1
src/KIM/* @ellio167
+src/LATTE/* @cnegre
src/USER-CGDNA/* @ohenrich
src/USER-CGSDK/* @akohlmey
src/USER-COLVARS/* @giacomofiorin
diff --git a/README b/README
index a258a335e934743df088d3e36cb1bc756377096b..784b1cb13ea9abfc852cf790b1ed40c579305619 100644
--- a/README
+++ b/README
@@ -25,7 +25,7 @@ The LAMMPS distribution includes the following files and directories:
README this file
LICENSE the GNU General Public License (GPL)
bench benchmark problems
-couple code coupling examples using LAMMPS as a library
+cmake CMake build system
doc documentation
examples simple test problems
lib libraries LAMMPS can be linked with
diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 7e4fd690e9a4a72494065df2fb5e6220333155f2..bf57398c71b851d45848e90a6b8e1b1dbe8a8dcd 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -6,11 +6,12 @@ cmake_minimum_required(VERSION 2.8.12)
project(lammps CXX)
set(SOVERSION 0)
-set(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src)
-set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib)
-set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib)
+get_filename_component(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src ABSOLUTE)
+get_filename_component(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib ABSOLUTE)
+get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE)
-#To not conflict with old Makefile build system, we build everything here
+
+# To avoid conflicts with the conventional Makefile build system, we build everything here
file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp)
file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES})
@@ -23,21 +24,23 @@ if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
-file(GLOB SRC_FILES ${LAMMPS_SOURCE_DIR}/*.cpp)
-list(SORT SRC_FILES)
-# check for files installed by make-based buildsystem
-# only run this time consuming check if there are new files
-if(NOT SRC_FILES STREQUAL SRC_FILES_CACHED)
- file(GLOB SRC_PKG_FILES ${LAMMPS_SOURCE_DIR}/*/*.cpp)
- message(STATUS "Running check for installed package (this might take a while)")
- foreach(_SRC SRC_PKG_FILES)
- get_filename_component(FILENAME "${_SRC}" NAME)
- if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME})
- message(FATAL_ERROR "Found packages installed by the make-based buildsystem, please run 'make -C ${LAMMPS_SOURCE_DIR} no-all purge'")
- endif()
- endforeach()
- set(SRC_FILES_CACHED "${SRC_FILES}" CACHE INTERNAL "List of file in LAMMPS_SOURCE_DIR" FORCE)
-endif()
+# check for files auto-generated by make-based buildsystem
+# this is fast, so check for it all the time
+message(STATUS "Running check for auto-generated files from make-based build system")
+file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/style_*.h)
+list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h)
+foreach(_SRC ${SRC_AUTOGEN_FILES})
+ get_filename_component(FILENAME "${_SRC}" NAME)
+ if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME})
+ message(FATAL_ERROR "\n########################################################################\n"
+ "Found header file(s) generated by the make-based build system\n"
+ "\n"
+ "Please run\n"
+ "make -C ${LAMMPS_SOURCE_DIR} purge\n"
+ "to remove\n"
+ "########################################################################")
+ endif()
+endforeach()
######################################################################
# compiler tests
@@ -49,18 +52,59 @@ if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel")
set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
endif()
-option(ENABLE_COVERAGE "Enable code coverage" OFF)
-if(ENABLE_COVERAGE)
- set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
+# GNU compiler features
+if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
+ option(ENABLE_COVERAGE "Enable code coverage" OFF)
+ mark_as_advanced(ENABLE_COVERAGE)
+ if(ENABLE_COVERAGE)
+ set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
+ endif()
+ option(ENABLE_SANITIZE_ADDRESS "Enable address sanitizer" OFF)
+ mark_as_advanced(ENABLE_SANITIZE_ADDRESS)
+ if(ENABLE_SANITIZE_ADDRESS)
+ set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=address")
+ endif()
+ option(ENABLE_SANITIZE_UNDEFINED "Enable undefined behavior sanitizer" OFF)
+ mark_as_advanced(ENABLE_SANITIZE_UNDEFINED)
+ if(ENABLE_SANITIZE_UNDEFINED)
+ set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=undefined")
+ endif()
+ option(ENABLE_SANITIZE_THREAD "Enable thread sanitizer" OFF)
+ mark_as_advanced(ENABLE_SANITIZE_THREAD)
+ if(ENABLE_SANITIZE_THREAD)
+ set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=thread")
+ endif()
endif()
########################################################################
# User input options #
########################################################################
-option(BUILD_SHARED_LIBS "Build shared libs" OFF)
-if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg
- set(CMAKE_POSITION_INDEPENDENT_CODE ON)
+option(BUILD_EXE "Build lmp binary" ON)
+if(BUILD_EXE)
+ set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically")
+ mark_as_advanced(LAMMPS_MACHINE)
+ if(LAMMPS_MACHINE)
+ set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}")
+ endif()
+endif()
+
+option(BUILD_LIB "Build LAMMPS library" OFF)
+if(BUILD_LIB)
+ option(BUILD_SHARED_LIBS "Build shared library" OFF)
+ if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg
+ set(CMAKE_POSITION_INDEPENDENT_CODE ON)
+ endif()
+ set(LIB_SUFFIX "" CACHE STRING "Suffix to append to liblammps and pkg-config file")
+ mark_as_advanced(LIB_SUFFIX)
+ if(LIB_SUFFIX)
+ set(LIB_SUFFIX "_${LIB_SUFFIX}")
+ endif()
+endif()
+
+if(NOT BUILD_EXE AND NOT BUILD_LIB)
+ message(FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE")
endif()
+
option(DEVELOPER_MODE "Enable developer mode" OFF)
mark_as_advanced(DEVELOPER_MODE)
option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)
@@ -102,12 +146,6 @@ if(LAMMPS_EXCEPTIONS)
set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS")
endif()
-set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary and liblammps (WON'T enable any features automatically")
-mark_as_advanced(LAMMPS_MACHINE)
-if(LAMMPS_MACHINE)
- set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}")
-endif()
-
option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)
option(ENABLE_TESTING "Enable testing" OFF)
@@ -115,19 +153,16 @@ if(ENABLE_TESTING)
enable_testing()
endif(ENABLE_TESTING)
-option(ENABLE_ALL "Build all default packages" OFF)
set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR
- KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ
- REAX REPLICA RIGID SHOCK SNAP SRD)
-set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE
- USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO
- USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
- USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC
+ KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ REAX REPLICA RIGID SHOCK SPIN SNAP
+ SRD KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD USER-BOCS
+ USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE
+ USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC
USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD
USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM)
set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
foreach(PKG ${DEFAULT_PACKAGES})
- option(PKG_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})
+ option(PKG_${PKG} "Build ${PKG} Package" OFF)
endforeach()
foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
option(PKG_${PKG} "Build ${PKG} Package" OFF)
@@ -213,7 +248,7 @@ if(PKG_PYTHON)
add_definitions(-DLMP_PYTHON)
include_directories(${PYTHON_INCLUDE_DIR})
list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})
- if(BUILD_SHARED_LIBS)
+ if(BUILD_LIB AND BUILD_SHARED_LIBS)
if(NOT PYTHON_INSTDIR)
execute_process(COMMAND ${PYTHON_EXECUTABLE}
-c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))"
@@ -445,6 +480,9 @@ endforeach(HEADER)
set(MATH_LIBRARIES "m" CACHE STRING "math library")
mark_as_advanced( MATH_LIBRARIES )
include(CheckLibraryExists)
+if (CMAKE_VERSION VERSION_LESS "3.4")
+ enable_language(C) # check_library_exists isn't supported without a c compiler before v3.4
+endif()
foreach(FUNC sin cos)
check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES})
if(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
@@ -462,23 +500,14 @@ RegisterStyles(${LAMMPS_SOURCE_DIR})
##############################################
# add sources of enabled packages
############################################
-foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES})
+foreach(PKG ${DEFAULT_PACKAGES})
set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
- # ignore PKG files which were manually installed in src folder
- # headers are ignored during RegisterStyles
file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)
file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/*.h)
- foreach(PKG_FILE in ${${PKG}_SOURCES})
- get_filename_component(FNAME ${PKG_FILE} NAME)
- list(REMOVE_ITEM LIB_SOURCES ${LAMMPS_SOURCE_DIR}/${FNAME})
- endforeach()
-
- foreach(PKG_FILE in ${${PKG}_HEADERS})
- get_filename_component(FNAME ${PKG_FILE} NAME)
- DetectAndRemovePackageHeader(${LAMMPS_SOURCE_DIR}/${FNAME})
- endforeach()
+ # check for package files in src directory due to old make system
+ DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})
if(PKG_${PKG})
# detects styles in package and adds them to global list
@@ -489,6 +518,17 @@ foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES})
endif()
endforeach()
+# dedicated check for entire contents of accelerator packages
+foreach(PKG ${ACCEL_PACKAGES})
+ set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
+
+ file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)
+ file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/*.h)
+
+ # check for package files in src directory due to old make system
+ DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})
+endforeach()
+
##############################################
# add lib sources of (simple) enabled packages
############################################
@@ -623,6 +663,10 @@ if(PKG_USER-INTEL)
message(FATAL_ERROR "USER-INTEL is needed at least 2016 intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
endif()
endif()
+ option(INJECT_KNL_FLAG "Inject flags for KNL build" OFF)
+ if(INJECT_KNL_FLAG)
+ set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xMIC-AVX512")
+ endif()
option(INJECT_INTEL_FLAG "Inject OMG fast flags for USER-INTEL" ON)
if(INJECT_INTEL_FLAG AND CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
@@ -687,8 +731,7 @@ if(PKG_GPU)
endif()
option(CUDPP_OPT "Enable CUDPP_OPT" ON)
- set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture")
- set_property(CACHE GPU_ARCH PROPERTY STRINGS sm_10 sm_20 sm_30 sm_60)
+ set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture (e.g. sm_60)")
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/*.cu)
list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
@@ -797,35 +840,64 @@ GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR})
include_directories(${LAMMPS_SOURCE_DIR})
include_directories(${LAMMPS_STYLE_HEADERS_DIR})
+######################################
+# Generate lmpinstalledpkgs.h
+######################################
+set(temp "#ifndef LMP_INSTALLED_PKGS_H\n#define LMP_INSTALLED_PKGS_H\n")
+set(temp "${temp}const char * LAMMPS_NS::LAMMPS::installed_packages[] = {\n")
+foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
+ if(PKG_${PKG})
+ set(temp "${temp} \"${PKG}\",\n")
+ endif()
+endforeach()
+set(temp "${temp} NULL\n};\n#endif\n\n")
+message(STATUS "Generating lmpinstalledpkgs.h...")
+file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${temp}" )
+execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h")
+
###########################################
# Actually add executable and lib to build
############################################
-add_library(lammps ${LIB_SOURCES})
get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES)
list (FIND LANGUAGES "Fortran" _index)
if (${_index} GREATER -1)
list(APPEND LAMMPS_LINK_LIBS ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
endif()
list(REMOVE_DUPLICATES LAMMPS_LINK_LIBS)
-target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
-if(LAMMPS_DEPS)
- add_dependencies(lammps ${LAMMPS_DEPS})
-endif()
-set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE})
-if(BUILD_SHARED_LIBS)
- set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
- install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
- install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
- configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY)
- install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
+if(BUILD_LIB)
+ add_library(lammps ${LIB_SOURCES})
+ target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
+ if(LAMMPS_DEPS)
+ add_dependencies(lammps ${LAMMPS_DEPS})
+ endif()
+ set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LIB_SUFFIX})
+ if(BUILD_SHARED_LIBS)
+ set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
+ install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+ install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
+ configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LIB_SUFFIX}.pc @ONLY)
+ install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
+ endif()
+else()
+ list(APPEND LMP_SOURCES ${LIB_SOURCES})
endif()
-add_executable(lmp ${LMP_SOURCES})
-target_link_libraries(lmp lammps)
-set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE})
-install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
-if(ENABLE_TESTING)
- add_test(ShowHelp lmp${LAMMPS_MACHINE} -help)
+if(BUILD_EXE)
+ add_executable(lmp ${LMP_SOURCES})
+ if(BUILD_LIB)
+ target_link_libraries(lmp lammps)
+ else()
+ target_link_libraries(lmp ${LAMMPS_LINK_LIBS})
+ if(LAMMPS_DEPS)
+ add_dependencies(lmp ${LAMMPS_DEPS})
+ endif()
+ endif()
+
+ set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE})
+ install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
+ if(ENABLE_TESTING)
+ add_test(ShowHelp lmp${LAMMPS_MACHINE} -help)
+ endif()
endif()
###############################################################################
@@ -860,7 +932,7 @@ endif()
###############################################################################
# Print package summary
###############################################################################
-foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES} ${ACCEL_PACKAGES})
+foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})
if(PKG_${PKG})
message(STATUS "Building package: ${PKG}")
endif()
@@ -869,7 +941,7 @@ endforeach()
string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS)
include(FeatureSummary)
-feature_summary(INCLUDE_QUIET_PACKAGES WHAT ALL)
+feature_summary(DESCRIPTION "The following packages have been found:" WHAT PACKAGES_FOUND)
message(STATUS "<<< Build configuration >>>
Build type ${CMAKE_BUILD_TYPE}
Install path ${CMAKE_INSTALL_PREFIX}
@@ -907,13 +979,17 @@ message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}")
if(BUILD_MPI)
message(STATUS "Using mpi with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}")
endif()
-if(ENABLED_GPU)
+if(PKG_GPU)
message(STATUS "GPU Api: ${GPU_API}")
if(GPU_API STREQUAL "CUDA")
message(STATUS "GPU Arch: ${GPU_ARCH}")
elseif(GPU_API STREQUAL "OpenCL")
message(STATUS "OCL Tune: ${OCL_TUNE}")
endif()
+ message(STATUS "GPU Precision: ${GPU_PREC}")
+endif()
+if(PKG_KOKKOS)
+ message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")
endif()
if(PKG_KSPACE)
message(STATUS "Using ${FFT} as FFT")
diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake
index c6f580f4632d92fabc4fe6d2b95464b18a5c9487..29ea3725972ce2e1166ef70297c3d6067e90c769 100644
--- a/cmake/Modules/StyleHeaderUtils.cmake
+++ b/cmake/Modules/StyleHeaderUtils.cmake
@@ -45,14 +45,10 @@ function(FindStyleHeadersExt path style_class extension headers sources)
endfunction(FindStyleHeadersExt)
function(CreateStyleHeader path filename)
- math(EXPR N "${ARGC}-2")
-
set(temp "")
- if(N GREATER 0)
- math(EXPR ARG_END "${ARGC}-1")
-
- foreach(IDX RANGE 2 ${ARG_END})
- list(GET ARGV ${IDX} FNAME)
+ if(ARGC GREATER 2)
+ list(REMOVE_AT ARGV 0 1)
+ foreach(FNAME ${ARGV})
get_filename_component(FNAME ${FNAME} NAME)
set(temp "${temp}#include \"${FNAME}\"\n")
endforeach()
@@ -107,35 +103,6 @@ function(RegisterStyles search_path)
FindStyleHeaders(${search_path} REGION_CLASS region_ REGION ) # region ) # domain
endfunction(RegisterStyles)
-function(RemovePackageHeader headers pkg_header)
- get_property(hlist GLOBAL PROPERTY ${headers})
- list(REMOVE_ITEM hlist ${pkg_header})
- set_property(GLOBAL PROPERTY ${headers} "${hlist}")
-endfunction(RemovePackageHeader)
-
-function(DetectAndRemovePackageHeader fname)
- RemovePackageHeader(ANGLE ${fname})
- RemovePackageHeader(ATOM_VEC ${fname})
- RemovePackageHeader(BODY ${fname})
- RemovePackageHeader(BOND ${fname})
- RemovePackageHeader(COMMAND ${fname})
- RemovePackageHeader(COMPUTE ${fname})
- RemovePackageHeader(DIHEDRAL ${fname})
- RemovePackageHeader(DUMP ${fname})
- RemovePackageHeader(FIX ${fname})
- RemovePackageHeader(IMPROPER ${fname})
- RemovePackageHeader(INTEGRATE ${fname})
- RemovePackageHeader(KSPACE ${fname})
- RemovePackageHeader(MINIMIZE ${fname})
- RemovePackageHeader(NBIN ${fname})
- RemovePackageHeader(NPAIR ${fname})
- RemovePackageHeader(NSTENCIL ${fname})
- RemovePackageHeader(NTOPO ${fname})
- RemovePackageHeader(PAIR ${fname})
- RemovePackageHeader(READER ${fname})
- RemovePackageHeader(REGION ${fname})
-endfunction(DetectAndRemovePackageHeader)
-
function(RegisterStylesExt search_path extension sources)
FindStyleHeadersExt(${search_path} ANGLE_CLASS ${extension} ANGLE ${sources})
FindStyleHeadersExt(${search_path} ATOM_CLASS ${extension} ATOM_VEC ${sources})
@@ -181,3 +148,21 @@ function(GenerateStyleHeaders output_path)
GenerateStyleHeader(${output_path} READER reader ) # read_dump
GenerateStyleHeader(${output_path} REGION region ) # domain
endfunction(GenerateStyleHeaders)
+
+function(DetectBuildSystemConflict lammps_src_dir)
+ if(ARGC GREATER 1)
+ list(REMOVE_AT ARGV 0)
+ foreach(SRC_FILE ${ARGV})
+ get_filename_component(FILENAME ${SRC_FILE} NAME)
+ if(EXISTS ${lammps_src_dir}/${FILENAME})
+ message(FATAL_ERROR "\n########################################################################\n"
+ "Found package(s) installed by the make-based build system\n"
+ "\n"
+ "Please run\n"
+ "make -C ${lammps_src_dir} no-all purge\n"
+ "to uninstall\n"
+ "########################################################################")
+ endif()
+ endforeach()
+ endif()
+endfunction(DetectBuildSystemConflict)
diff --git a/cmake/README.md b/cmake/README.md
index 8a582d82d95f04b33247dfb8ff982842489274e2..bafd440a64b1a30e376d704d788ddacf446aeaaa 100644
--- a/cmake/README.md
+++ b/cmake/README.md
@@ -22,6 +22,7 @@ tasks, act as a reference and provide examples of typical use cases.
* [Building LAMMPS using cmake](#building-lammps-using-cmake-1)
* [Prerequisites](#prerequisites)
* [Build directory vs. Source Directory](#build-directory-vs-source-directory)
+ * [Defining and using presets](#defining-and-using-presets)
* [Reference](#reference)
* [Common CMAKE Configuration Options](#common-cmake-configuration-options)
* [LAMMPS Configuration Options](#lammps-configuration-options)
@@ -150,6 +151,31 @@ build directory.
```
make
```
+# Defining and using presets
+
+The CMake build exposes a lot of different options. In the old build system
+some of the package selections were possible by using special make target like
+`make yes-std` or `make no-lib`. Achieving the same result with cmake requires
+specifying all options manually. This can quickly become a very long command
+line that is hard to handle. While these could be stored in a simple script
+file, there is another way of defining "presets" to compile LAMMPS in a certain
+way.
+
+A preset is a regular CMake script file that can use constructs such as
+variables, lists and for-loops to manipulate configuration options and create
+an [*initial cache*](https://cmake.org/cmake/help/v3.12/manual/cmake.1.html).
+Options must be set with the `CACHE` and `FORCE` flag to ensure they are
+considered even during a second cmake run.
+
+Such a file can then be passed to cmake via the `-C` flag. Several examples of
+presets can be found in the `cmake/presets` folder.
+
+```bash
+# build LAMMPS with all "standard" packages which don't use libraries and enable GPU package
+mkdir build
+cd build
+cmake -C ../cmake/presets/std_nolib.cmake ../cmake -DPKG_GPU=on
+```
# Reference
@@ -374,16 +400,6 @@ make
</tr>
</thead>
<tbody>
-<tr>
- <td><code>ENABLE_ALL</code></td>
- <td>Enable all default packages</td>
- <td>
- <dl>
- <dt><code>off</code> (default)</dt>
- <dt><code>on</code></dt>
- </dl>
- </td>
-</tr>
<tr>
<td><code>PKG_ASPHERE</code></td>
<td>Computes, time-integration fixes, and pair styles for aspherical particle models including ellipsoids, 2d lines, and 3d triangles.</td>
@@ -1405,11 +1421,11 @@ target API.
<td>CUDA SM architecture targeted by GPU package</td>
<td>
<dl>
- <dt><code>sm20</code> (Fermi)</dt>
- <dt><code>sm30</code> (Kepler)</dt>
- <dt><code>sm50</code> (Maxwell)</dt>
- <dt><code>sm60</code> (Pascal)</dt>
- <dt><code>sm70</code> (Volta)</dt>
+ <dt><code>sm_20</code> (Fermi)</dt>
+ <dt><code>sm_30</code> (Kepler)</dt>
+ <dt><code>sm_50</code> (Maxwell)</dt>
+ <dt><code>sm_60</code> (Pascal)</dt>
+ <dt><code>sm_70</code> (Volta)</dt>
</dl>
</td>
</tr>
diff --git a/cmake/pkgconfig/liblammps.pc.in b/cmake/pkgconfig/liblammps.pc.in
index c5e17017825c01bb59ec02597dd5a43957a69bba..400b7593cff4034539df766111dd53d6fbbeaac9 100644
--- a/cmake/pkgconfig/liblammps.pc.in
+++ b/cmake/pkgconfig/liblammps.pc.in
@@ -13,6 +13,6 @@ Description: Large-scale Atomic/Molecular Massively Parallel Simulator Library
URL: http://lammps.sandia.gov
Version:
Requires:
-Libs: -L${libdir} -llammps@LAMMPS_MACHINE@
+Libs: -L${libdir} -llammps@LIB_SUFFIX@@
Libs.private: -lm
Cflags: -I${includedir} @LAMMPS_API_DEFINES@
diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..f7e90ddbb44153f12af59cf4f51f64afe0c3317a
--- /dev/null
+++ b/cmake/presets/all_off.cmake
@@ -0,0 +1,22 @@
+set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
+ GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC
+ MOLECULE MPIIO MSCG OPT PERI POEMS
+ PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI)
+
+set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS
+ USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD
+ USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO
+ USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
+ USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB
+ USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY
+ USER-UEF USER-VTK)
+
+set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI
+ USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE
+ USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK)
+
+set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES})
+
+foreach(PKG ${ALL_PACKAGES})
+ set(PKG_${PKG} OFF CACHE BOOL "" FORCE)
+endforeach()
diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..2c6f67904e6d50ff785ccb67664a4136fb737470
--- /dev/null
+++ b/cmake/presets/all_on.cmake
@@ -0,0 +1,22 @@
+set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
+ GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC
+ MOLECULE MPIIO MSCG OPT PERI POEMS
+ PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI)
+
+set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS
+ USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD
+ USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO
+ USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
+ USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB
+ USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY
+ USER-UEF USER-VTK)
+
+set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI
+ USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE
+ USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK)
+
+set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES})
+
+foreach(PKG ${ALL_PACKAGES})
+ set(PKG_${PKG} ON CACHE BOOL "" FORCE)
+endforeach()
diff --git a/cmake/presets/manual_selection.cmake b/cmake/presets/manual_selection.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..6c03d983f6e9989e50883d974973fd08323acb8e
--- /dev/null
+++ b/cmake/presets/manual_selection.cmake
@@ -0,0 +1,69 @@
+set(PKG_ASPHERE OFF CACHE BOOL "" FORCE)
+set(PKG_BODY OFF CACHE BOOL "" FORCE)
+set(PKG_CLASS2 OFF CACHE BOOL "" FORCE)
+set(PKG_COLLOID OFF CACHE BOOL "" FORCE)
+set(PKG_COMPRESS OFF CACHE BOOL "" FORCE)
+set(PKG_CORESHELL OFF CACHE BOOL "" FORCE)
+set(PKG_DIPOLE OFF CACHE BOOL "" FORCE)
+set(PKG_GPU OFF CACHE BOOL "" FORCE)
+set(PKG_GRANULAR OFF CACHE BOOL "" FORCE)
+set(PKG_KIM OFF CACHE BOOL "" FORCE)
+set(PKG_KOKKOS OFF CACHE BOOL "" FORCE)
+set(PKG_KSPACE OFF CACHE BOOL "" FORCE)
+set(PKG_LATTE OFF CACHE BOOL "" FORCE)
+set(PKG_LIB OFF CACHE BOOL "" FORCE)
+set(PKG_MANYBODY OFF CACHE BOOL "" FORCE)
+set(PKG_MC OFF CACHE BOOL "" FORCE)
+set(PKG_MEAM OFF CACHE BOOL "" FORCE)
+set(PKG_MISC OFF CACHE BOOL "" FORCE)
+set(PKG_MOLECULE OFF CACHE BOOL "" FORCE)
+set(PKG_MPIIO OFF CACHE BOOL "" FORCE)
+set(PKG_MSCG OFF CACHE BOOL "" FORCE)
+set(PKG_OPT OFF CACHE BOOL "" FORCE)
+set(PKG_PERI OFF CACHE BOOL "" FORCE)
+set(PKG_POEMS OFF CACHE BOOL "" FORCE)
+set(PKG_PYTHOFF OFF CACHE BOOL "" FORCE)
+set(PKG_QEQ OFF CACHE BOOL "" FORCE)
+set(PKG_REAX OFF CACHE BOOL "" FORCE)
+set(PKG_REPLICA OFF CACHE BOOL "" FORCE)
+set(PKG_RIGID OFF CACHE BOOL "" FORCE)
+set(PKG_SHOCK OFF CACHE BOOL "" FORCE)
+set(PKG_SNAP OFF CACHE BOOL "" FORCE)
+set(PKG_SRD OFF CACHE BOOL "" FORCE)
+set(PKG_VOROFFOI OFF CACHE BOOL "" FORCE)
+
+set(PKG_USER OFF CACHE BOOL "" FORCE)
+set(PKG_USER-ATC OFF CACHE BOOL "" FORCE)
+set(PKG_USER-AWPMD OFF CACHE BOOL "" FORCE)
+set(PKG_USER-BOCS OFF CACHE BOOL "" FORCE)
+set(PKG_USER-CGDNA OFF CACHE BOOL "" FORCE)
+set(PKG_USER-CGSDK OFF CACHE BOOL "" FORCE)
+set(PKG_USER-COLVARS OFF CACHE BOOL "" FORCE)
+set(PKG_USER-DIFFRACTIOFF OFF CACHE BOOL "" FORCE)
+set(PKG_USER-DPD OFF CACHE BOOL "" FORCE)
+set(PKG_USER-DRUDE OFF CACHE BOOL "" FORCE)
+set(PKG_USER-EFF OFF CACHE BOOL "" FORCE)
+set(PKG_USER-FEP OFF CACHE BOOL "" FORCE)
+set(PKG_USER-H5MD OFF CACHE BOOL "" FORCE)
+set(PKG_USER-INTEL OFF CACHE BOOL "" FORCE)
+set(PKG_USER-LB OFF CACHE BOOL "" FORCE)
+set(PKG_USER-MANIFOLD OFF CACHE BOOL "" FORCE)
+set(PKG_USER-MEAMC OFF CACHE BOOL "" FORCE)
+set(PKG_USER-MESO OFF CACHE BOOL "" FORCE)
+set(PKG_USER-MGPT OFF CACHE BOOL "" FORCE)
+set(PKG_USER-MISC OFF CACHE BOOL "" FORCE)
+set(PKG_USER-MOFFF OFF CACHE BOOL "" FORCE)
+set(PKG_USER-MOLFILE OFF CACHE BOOL "" FORCE)
+set(PKG_USER-NETCDF OFF CACHE BOOL "" FORCE)
+set(PKG_USER-OMP OFF CACHE BOOL "" FORCE)
+set(PKG_USER-PHOFFOFF OFF CACHE BOOL "" FORCE)
+set(PKG_USER-QMMM OFF CACHE BOOL "" FORCE)
+set(PKG_USER-QTB OFF CACHE BOOL "" FORCE)
+set(PKG_USER-QUIP OFF CACHE BOOL "" FORCE)
+set(PKG_USER-REAXC OFF CACHE BOOL "" FORCE)
+set(PKG_USER-SMD OFF CACHE BOOL "" FORCE)
+set(PKG_USER-SMTBQ OFF CACHE BOOL "" FORCE)
+set(PKG_USER-SPH OFF CACHE BOOL "" FORCE)
+set(PKG_USER-TALLY OFF CACHE BOOL "" FORCE)
+set(PKG_USER-UEF OFF CACHE BOOL "" FORCE)
+set(PKG_USER-VTK OFF CACHE BOOL "" FORCE)
diff --git a/cmake/presets/nolib.cmake b/cmake/presets/nolib.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..cd603aa80450f29a6da3906188d711f8ae755404
--- /dev/null
+++ b/cmake/presets/nolib.cmake
@@ -0,0 +1,22 @@
+set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
+ GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC
+ MOLECULE MPIIO MSCG OPT PERI POEMS
+ PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI)
+
+set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS
+ USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD
+ USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO
+ USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
+ USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB
+ USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY
+ USER-UEF USER-VTK)
+
+set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI
+ USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE
+ USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK)
+
+set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES})
+
+foreach(PKG ${PACKAGES_WITH_LIB})
+ set(PKG_${PKG} OFF CACHE BOOL "" FORCE)
+endforeach()
diff --git a/cmake/presets/std.cmake b/cmake/presets/std.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..36da89795756de1890c2a7b19e39cab56ea2daea
--- /dev/null
+++ b/cmake/presets/std.cmake
@@ -0,0 +1,22 @@
+set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
+ GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC
+ MOLECULE MPIIO MSCG OPT PERI POEMS
+ PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI)
+
+set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS
+ USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD
+ USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO
+ USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
+ USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB
+ USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY
+ USER-UEF USER-VTK)
+
+set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI
+ USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE
+ USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK)
+
+set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES})
+
+foreach(PKG ${STANDARD_PACKAGES})
+ set(PKG_${PKG} ON CACHE BOOL "" FORCE)
+endforeach()
diff --git a/cmake/presets/std_nolib.cmake b/cmake/presets/std_nolib.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..9bffefcbe00f205aa5aaa3d3724f958147fda38d
--- /dev/null
+++ b/cmake/presets/std_nolib.cmake
@@ -0,0 +1,26 @@
+set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
+ GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC
+ MOLECULE MPIIO MSCG OPT PERI POEMS
+ PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI)
+
+set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS
+ USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD
+ USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO
+ USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
+ USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB
+ USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY
+ USER-UEF USER-VTK)
+
+set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI
+ USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE
+ USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK)
+
+set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES})
+
+foreach(PKG ${STANDARD_PACKAGES})
+ set(PKG_${PKG} ON CACHE BOOL "" FORCE)
+endforeach()
+
+foreach(PKG ${PACKAGES_WITH_LIB})
+ set(PKG_${PKG} OFF CACHE BOOL "" FORCE)
+endforeach()
diff --git a/cmake/presets/user.cmake b/cmake/presets/user.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..cb81b6755836871025e5438c978e0eb8b673d8c4
--- /dev/null
+++ b/cmake/presets/user.cmake
@@ -0,0 +1,22 @@
+set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
+ GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC
+ MOLECULE MPIIO MSCG OPT PERI POEMS
+ PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI)
+
+set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS
+ USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD
+ USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO
+ USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
+ USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB
+ USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY
+ USER-UEF USER-VTK)
+
+set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI
+ USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE
+ USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK)
+
+set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES})
+
+foreach(PKG ${USER_PACKAGES})
+ set(PKG_${PKG} ON CACHE BOOL "" FORCE)
+endforeach()
diff --git a/doc/src/Developer/developer.tex b/doc/src/Developer/developer.tex
index 9d9a93a53d7cd83aa6518e6d7fcce6da0c7880f5..8852f441680eb4921a010fe5399f21b865e29585 100644
--- a/doc/src/Developer/developer.tex
+++ b/doc/src/Developer/developer.tex
@@ -476,7 +476,7 @@ is the name of the class. This code allows LAMMPS to find your fix
when it parses input script. In addition, your fix header must be
included in the file "style\_fix.h". In case if you use LAMMPS make,
this file is generated automatically - all files starting with prefix
-fix\_ are included, so call your header the same way. Otherwise, donÕt
+fix\_ are included, so call your header the same way. Otherwise, don't
forget to add your include into "style\_fix.h".
Let's write a simple fix which will print average velocity at the end
diff --git a/doc/src/Eqs/fix_integration_spin_stdecomposition.jpg b/doc/src/Eqs/fix_integration_spin_stdecomposition.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..9cd8214b4c2be66334502ddb3fa8d2cc607b02c9
Binary files /dev/null and b/doc/src/Eqs/fix_integration_spin_stdecomposition.jpg differ
diff --git a/doc/src/Eqs/fix_integration_spin_stdecomposition.tex b/doc/src/Eqs/fix_integration_spin_stdecomposition.tex
new file mode 100644
index 0000000000000000000000000000000000000000..8c7baf296d1773a8e5371133c5a35a92615424da
--- /dev/null
+++ b/doc/src/Eqs/fix_integration_spin_stdecomposition.tex
@@ -0,0 +1,40 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,amsthm,bm,tikz}
+\usetikzlibrary{automata,arrows,shapes,snakes}
+\begin{document}
+\begin{varwidth}{50in}
+\begin{tikzpicture}
+
+%Global
+\node (v1) at (0,6.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{v} \leftarrow \bm{v}+L_v.\Delta t/2$ };
+\node (s1) at (0,4.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{s} \leftarrow \bm{s}+L_s.\Delta t/2$ };
+\node (r) at (0,3.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{r} \leftarrow \bm{r}+L_r.\Delta t$ };
+\node (s2) at (0,1.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{s} \leftarrow \bm{s}+L_s.\Delta t/2$ };
+\node (v2) at (0,0.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{v} \leftarrow \bm{v}+L_v.\Delta t/2$ };
+
+\draw[line width=2pt, ->] (v1) -- (s1);
+\draw[line width=2pt, ->] (s1) -- (r);
+\draw[line width=2pt, ->] (r) -- (s2);
+\draw[line width=2pt, ->] (s2) -- (v2);
+
+%Spin
+\node (s01) at (6,6.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_0 \leftarrow \bm{s}_0+L_{s_0}.\Delta t/4$ };
+\node (sN1) at (6,4.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N-1}\leftarrow\bm{s}_{\rm N-1}+L_{s_{\rm N-1}}.\Delta t/4$};
+\node (sN) at (6,3.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N} \leftarrow \bm{s}_{\rm N}+L_{s_{\rm N}}.\Delta t/2$ };
+\node (sN2) at (6,1.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N-1}\leftarrow\bm{s}_{\rm N-1}+L_{s_{\rm N-1}}.\Delta t/4$};
+\node (s02) at (6,0.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_0 \leftarrow \bm{s}_0+L_{s_0}.\Delta t/4$ };
+
+\draw[line width=2pt,dashed, ->] (s01) -- (sN1);
+\draw[line width=2pt, ->] (sN1) -- (sN);
+\draw[line width=2pt, ->] (sN) -- (sN2);
+\draw[line width=2pt,dashed, ->] (sN2) -- (s02);
+
+%from Global to Spin
+\draw[line width=2pt, dashed, ->] (s1) -- (s01.west);
+\draw[line width=2pt, dashed, ->] (s1) -- (s02.west);
+
+\end{tikzpicture}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/fix_langevin_spin_sLLG.jpg b/doc/src/Eqs/fix_langevin_spin_sLLG.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..f83aadd9eb1f61a70f34ab91ca89bfb32a9d7930
Binary files /dev/null and b/doc/src/Eqs/fix_langevin_spin_sLLG.jpg differ
diff --git a/doc/src/Eqs/fix_langevin_spin_sLLG.tex b/doc/src/Eqs/fix_langevin_spin_sLLG.tex
new file mode 100644
index 0000000000000000000000000000000000000000..346dde9cec587b7d409ac42fb062d253b04e9b99
--- /dev/null
+++ b/doc/src/Eqs/fix_langevin_spin_sLLG.tex
@@ -0,0 +1,14 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath, amssymb, graphics, setspace}
+
+\begin{document}
+\begin{varwidth}{50in}
+ \begin{equation}
+ \frac{d \vec{s}_{i}}{dt} = \frac{1}{\left(1+\lambda^2 \right)} \left( \left(
+ \vec{\omega}_{i} +\vec{\eta} \right) \times \vec{s}_{i} + \lambda\, \vec{s}_{i}
+ \times\left( \vec{\omega}_{i} \times\vec{s}_{i} \right) \right), \nonumber
+ \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/force_spin_aniso.jpg b/doc/src/Eqs/force_spin_aniso.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..8bc9d7421c23853dcce1601df6b8ffc459a37605
Binary files /dev/null and b/doc/src/Eqs/force_spin_aniso.jpg differ
diff --git a/doc/src/Eqs/force_spin_aniso.tex b/doc/src/Eqs/force_spin_aniso.tex
new file mode 100644
index 0000000000000000000000000000000000000000..d6abfd580d1d848dad55515ad037ac32cb5b4ce0
--- /dev/null
+++ b/doc/src/Eqs/force_spin_aniso.tex
@@ -0,0 +1,11 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,amsthm,bm}
+\begin{document}
+\begin{varwidth}{50in}
+ \begin{equation}
+ \bm{H}_{aniso} = -\sum_{{ i}=1}^{N} K_{an}(\bm{r}_{i})\, \left( \vec{s}_{i} \cdot \vec{n}_{i} \right)^2, \nonumber
+ \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/force_spin_zeeman.jpg b/doc/src/Eqs/force_spin_zeeman.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..14fb5500cf3328480bd30dc352de699575201bf8
Binary files /dev/null and b/doc/src/Eqs/force_spin_zeeman.jpg differ
diff --git a/doc/src/Eqs/force_spin_zeeman.tex b/doc/src/Eqs/force_spin_zeeman.tex
new file mode 100644
index 0000000000000000000000000000000000000000..d623ef85ae32cbb4dab12d51c2370ca41820e335
--- /dev/null
+++ b/doc/src/Eqs/force_spin_zeeman.tex
@@ -0,0 +1,11 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,amsthm,bm}
+\begin{document}
+\begin{varwidth}{50in}
+ \begin{equation}
+ \bm{H}_{zeeman} = -\mu_{B}\mu_0\sum_{i=0}^{N}g_{i} \vec{s}_{i} \cdot \vec{H}_{ext} \nonumber
+ \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/pair_entropy.jpg b/doc/src/Eqs/pair_entropy.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..44161e6aa0e74a05544f8f29aab3ca942ef305a5
Binary files /dev/null and b/doc/src/Eqs/pair_entropy.jpg differ
diff --git a/doc/src/Eqs/pair_entropy.tex b/doc/src/Eqs/pair_entropy.tex
new file mode 100644
index 0000000000000000000000000000000000000000..304c9d6138500061a55df40a6d8fb9b7863b45d7
--- /dev/null
+++ b/doc/src/Eqs/pair_entropy.tex
@@ -0,0 +1,10 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+\thispagestyle{empty}
+
+$$
+ s_S^i=-2\pi\rho k_B \int\limits_0^{r_m} \left [ g(r) \ln g(r) - g(r) + 1 \right ] r^2 dr ,
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/pair_entropy2.jpg b/doc/src/Eqs/pair_entropy2.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..db3dcb0ca75f444a6640e704c61326d7c8c598a9
Binary files /dev/null and b/doc/src/Eqs/pair_entropy2.jpg differ
diff --git a/doc/src/Eqs/pair_entropy2.tex b/doc/src/Eqs/pair_entropy2.tex
new file mode 100644
index 0000000000000000000000000000000000000000..c91004840fee1a3998702a2ce61cd14c85048b71
--- /dev/null
+++ b/doc/src/Eqs/pair_entropy2.tex
@@ -0,0 +1,10 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+\thispagestyle{empty}
+
+$$
+ g_m^i(r) = \frac{1}{4 \pi \rho r^2} \sum\limits_{j} \frac{1}{\sqrt{2 \pi \sigma^2}} e^{-(r-r_{ij})^2/(2\sigma^2)} ,
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/pair_entropy3.jpg b/doc/src/Eqs/pair_entropy3.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..0d5e0025b7200f9ca4255c48bd2bbabb291553a2
Binary files /dev/null and b/doc/src/Eqs/pair_entropy3.jpg differ
diff --git a/doc/src/Eqs/pair_entropy3.tex b/doc/src/Eqs/pair_entropy3.tex
new file mode 100644
index 0000000000000000000000000000000000000000..b0b3c763585dc98de3a66cde754a2bcd90db91f3
--- /dev/null
+++ b/doc/src/Eqs/pair_entropy3.tex
@@ -0,0 +1,10 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+\thispagestyle{empty}
+
+$$
+ \bar{s}_S^i = \frac{\sum_j s_S^j + s_S^i}{N + 1} ,
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/pair_spin_dmi_interaction.jpg b/doc/src/Eqs/pair_spin_dmi_interaction.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..1d15b2199add75eefecb424f75ea2dbd363a1afe
Binary files /dev/null and b/doc/src/Eqs/pair_spin_dmi_interaction.jpg differ
diff --git a/doc/src/Eqs/pair_spin_dmi_interaction.tex b/doc/src/Eqs/pair_spin_dmi_interaction.tex
new file mode 100644
index 0000000000000000000000000000000000000000..5a5a776f030088efe17fcbe5e131e4686e8de2a3
--- /dev/null
+++ b/doc/src/Eqs/pair_spin_dmi_interaction.tex
@@ -0,0 +1,16 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,amsthm,bm}
+\begin{document}
+\begin{varwidth}{50in}
+ \begin{equation}
+ \bm{H}_{dm} = -\sum_{{ i,j}=1,i\neq j}^{N}
+ \left( \vec{e}_{ij} \times \vec{D} \right)
+ \cdot\left(\vec{s}_{i}\times \vec{s}_{j}\right),
+ \nonumber
+ \end{equation}
+\end{varwidth}
+\end{document}
+ \vec{D}\left(r_{ij}\right)
+ {\rm ~and~} \vec{D}\left(r_{ij}\right) = \vec{e}_{ij} \times \vec{D}
diff --git a/doc/src/Eqs/pair_spin_exchange_forces.jpg b/doc/src/Eqs/pair_spin_exchange_forces.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..2b0469bf4db84885fd8b81679cdd9571ba9e3574
Binary files /dev/null and b/doc/src/Eqs/pair_spin_exchange_forces.jpg differ
diff --git a/doc/src/Eqs/pair_spin_exchange_forces.tex b/doc/src/Eqs/pair_spin_exchange_forces.tex
new file mode 100644
index 0000000000000000000000000000000000000000..088696d5efbc8f44b7b9c5f87ca8984984927f2f
--- /dev/null
+++ b/doc/src/Eqs/pair_spin_exchange_forces.tex
@@ -0,0 +1,14 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,amsthm,bm}
+\begin{document}
+\begin{varwidth}{50in}
+ \begin{equation}
+ \vec{F}^{i} = \sum_{j}^{Neighbor} \frac{\partial {J} \left(r_{ij} \right)}{
+ \partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{r}_{ij}
+ ~~{\rm and}~~ \vec{\omega}^{i} = \frac{1}{\hbar} \sum_{j}^{Neighbor} {J}
+ \left(r_{ij} \right)\,\vec{s}_{j} \nonumber
+ \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/pair_spin_exchange_function.jpg b/doc/src/Eqs/pair_spin_exchange_function.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..d9a7ed3ce0ba64ef054f9ca7c2115ab971d003e5
Binary files /dev/null and b/doc/src/Eqs/pair_spin_exchange_function.jpg differ
diff --git a/doc/src/Eqs/pair_spin_exchange_function.tex b/doc/src/Eqs/pair_spin_exchange_function.tex
new file mode 100644
index 0000000000000000000000000000000000000000..054c6992f0136c814dbdafdd88cb2934681ece21
--- /dev/null
+++ b/doc/src/Eqs/pair_spin_exchange_function.tex
@@ -0,0 +1,13 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath, amssymb, graphics, setspace}
+
+\begin{document}
+\begin{varwidth}{50in}
+ \begin{equation}
+ {J}\left( r_{ij} \right) = 4 a \left( \frac{r_{ij}}{d} \right)^2 \left( 1 - b \left( \frac{r_{ij}}{d} \right)^2 \right) e^{-\left( \frac{r_{ij}}{d}
+ \right)^2 }\Theta (R_c - r_{ij}) \nonumber
+ \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/pair_spin_exchange_interaction.jpg b/doc/src/Eqs/pair_spin_exchange_interaction.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..d51524d27ca413ec4ded189107c2219b061f7d7e
Binary files /dev/null and b/doc/src/Eqs/pair_spin_exchange_interaction.jpg differ
diff --git a/doc/src/Eqs/pair_spin_exchange_interaction.tex b/doc/src/Eqs/pair_spin_exchange_interaction.tex
new file mode 100644
index 0000000000000000000000000000000000000000..6e598f75ac04b4318c8d5679c032a75c5e82aeec
--- /dev/null
+++ b/doc/src/Eqs/pair_spin_exchange_interaction.tex
@@ -0,0 +1,11 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,amsthm,bm}
+\begin{document}
+\begin{varwidth}{50in}
+ \begin{equation}
+ \bm{H}_{exchange} ~=~ -\sum_{i,j,i\neq j}^{N} {J} \left(r_{ij} \right)\, \vec{s}_{i}\cdot \vec{s}_{j} \nonumber
+ \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/pair_spin_me_forces.jpg b/doc/src/Eqs/pair_spin_me_forces.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..d9ae440fb577c5f33d23029ff187175ba7163ac4
Binary files /dev/null and b/doc/src/Eqs/pair_spin_me_forces.jpg differ
diff --git a/doc/src/Eqs/pair_spin_me_forces.tex b/doc/src/Eqs/pair_spin_me_forces.tex
new file mode 100644
index 0000000000000000000000000000000000000000..f9462fc3d50480294787f063048b9a7acba118b8
--- /dev/null
+++ b/doc/src/Eqs/pair_spin_me_forces.tex
@@ -0,0 +1,13 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,amsthm,bm}
+\begin{document}
+\begin{varwidth}{50in}
+ \begin{equation}
+ \vec{F}^{i} = -\sum_{j}^{Neighbor} \left( \vec{s}_{i}\times \vec{s}_{j} \right)
+ \times \vec{E} ~~{\rm and}~~ \vec{\omega}^{i} = -\frac{1}{\hbar}
+ \sum_{j}^{Neighbor} \vec{s}_j \times \left(\vec{E}\times r_{ij} \right),\nonumber
+ \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/pair_spin_me_interaction.jpg b/doc/src/Eqs/pair_spin_me_interaction.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..8ecddc959226c0e94fa533f36ad84f3afced6ba6
Binary files /dev/null and b/doc/src/Eqs/pair_spin_me_interaction.jpg differ
diff --git a/doc/src/Eqs/pair_spin_me_interaction.tex b/doc/src/Eqs/pair_spin_me_interaction.tex
new file mode 100644
index 0000000000000000000000000000000000000000..64501e9c2fa44243c2859c7ca096003d0b22653b
--- /dev/null
+++ b/doc/src/Eqs/pair_spin_me_interaction.tex
@@ -0,0 +1,12 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,amsthm,bm}
+\begin{document}
+\begin{varwidth}{50in}
+ \begin{equation}
+ \vec{\omega}_i = -\frac{1}{\hbar} \sum_{j}^{Neighb} \vec{s}_{j}\times\vec{D}(r_{ij}) ~~{\rm and}~~
+ \vec{F}_i = -\sum_{j}^{Neighb} \frac{\partial D(r_{ij})}{\partial r_{ij}} \left(\vec{s}_{i}\times \vec{s}_{j} \right) \cdot \vec{r}_{ij}, \nonumber
+ \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/pair_spin_neel_functions.jpg b/doc/src/Eqs/pair_spin_neel_functions.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..57023634bf9de762613994e44174702f83c630d0
Binary files /dev/null and b/doc/src/Eqs/pair_spin_neel_functions.jpg differ
diff --git a/doc/src/Eqs/pair_spin_neel_functions.tex b/doc/src/Eqs/pair_spin_neel_functions.tex
new file mode 100644
index 0000000000000000000000000000000000000000..ead5a2b87a2fc879c1b3739b627f74b90f05dddf
--- /dev/null
+++ b/doc/src/Eqs/pair_spin_neel_functions.tex
@@ -0,0 +1,13 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,amsthm,bm}
+\begin{document}
+\begin{varwidth}{50in}
+ \begin{eqnarray}
+ g_1(r_{ij}) &=& g(r_{ij}) + \frac{12}{35} q(r_{ij}) \nonumber \\
+ q_1(r_{ij}) &=& \frac{9}{5} q(r_{ij}) \nonumber \\
+ q_2(r_{ij}) &=& - \frac{2}{5} q(r_{ij}) \nonumber
+ \end{eqnarray}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/pair_spin_neel_interaction.jpg b/doc/src/Eqs/pair_spin_neel_interaction.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..c30600d840e56bd04d994a0d16d73c80ddf760dd
Binary files /dev/null and b/doc/src/Eqs/pair_spin_neel_interaction.jpg differ
diff --git a/doc/src/Eqs/pair_spin_neel_interaction.tex b/doc/src/Eqs/pair_spin_neel_interaction.tex
new file mode 100644
index 0000000000000000000000000000000000000000..8b4ac33e732cccf30e83e56269617dac780e7cac
--- /dev/null
+++ b/doc/src/Eqs/pair_spin_neel_interaction.tex
@@ -0,0 +1,16 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,amsthm,bm}
+\begin{document}
+\begin{varwidth}{50in}
+ \begin{equation}
+ \mathcal{H}_{N\acute{e}el}=-\sum_{{ i,j=1,i\neq j}}^N g_1(r_{ij})\left(({\bm e}_{ij}\cdot {\bm s}_{i})({\bm e}_{ij}
+ \cdot {\bm s}_{j})-\frac{{\bm s}_{i}\cdot{\bm s}_{j}}{3} \right)
+ +q_1(r_{ij})\left( ({\bm e}_{ij}\cdot {\bm s}_{i})^2 -\frac{{\bm s}_{i}\cdot{\bm s}_{j}}{3}\right)
+ \left( ({\bm e}_{ij}\cdot {\bm s}_{i})^2 -\frac{{\bm s}_{i}\cdot{\bm s}_{j}}{3} \right)
+ + q_2(r_{ij}) \Big( ({\bm e}_{ij}\cdot {\bm s}_{i}) ({\bm e}_{ij}\cdot {\bm s}_{j})^3 + ({\bm e}_{ij}\cdot
+ {\bm s}_{j}) ({\bm e}_{ij}\cdot {\bm s}_{i})^3\Big) \nonumber
+ \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index e302b061e3c2ad6d67661e1e9fe6feec712520f1..e69797d9ec09551cc6592a7a791c8ea7459825fa 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
<!-- HTML_ONLY -->
<HEAD>
<TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="22 Jun 2018 version">
+<META NAME="docnumber" CONTENT="16 Jul 2018 version">
<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
</HEAD>
@@ -19,7 +19,7 @@
:line
LAMMPS Documentation :c,h1
-22 Jun 2018 version :c,h2
+16 Jul 2018 version :c,h2
Version info: :h3
diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt
index 891abc24280b7ee5d46b74be0a2cda5a48189976..fa844b81cac9acfab6ce60d39cd7ca28ef7af398 100644
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@@ -582,7 +582,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
"dt/reset"_fix_dt_reset.html,
"efield"_fix_efield.html,
"ehex"_fix_ehex.html,
-"enforce2d"_fix_enforce2d.html,
+"enforce2d (k)"_fix_enforce2d.html,
"evaporate"_fix_evaporate.html,
"external"_fix_external.html,
"freeze"_fix_freeze.html,
@@ -594,6 +594,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
"indent"_fix_indent.html,
"latte"_fix_latte.html,
"langevin (k)"_fix_langevin.html,
+"langevin/spin"_fix_langevin_spin.hmtl,
"lineforce"_fix_lineforce.html,
"momentum (k)"_fix_momentum.html,
"move"_fix_move.html,
@@ -617,6 +618,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
"nve/line"_fix_nve_line.html,
"nve/noforce"_fix_nve_noforce.html,
"nve/sphere (o)"_fix_nve_sphere.html,
+"nve/spin"_fix_nve_spin.html,
"nve/tri"_fix_nve_tri.html,
"nvt (iko)"_fix_nh.html,
"nvt/asphere (o)"_fix_nvt_asphere.html,
@@ -629,6 +631,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
"planeforce"_fix_planeforce.html,
"poems"_fix_poems.html,
"pour"_fix_pour.html,
+"precession/spin"_fix_precession_spin.html,
"press/berendsen"_fix_press_berendsen.html,
"print"_fix_print.html,
"property/atom (k)"_fix_property_atom.html,
@@ -835,6 +838,7 @@ KOKKOS, o = USER-OMP, t = OPT.
"sna/atom"_compute_sna_atom.html,
"snad/atom"_compute_sna_atom.html,
"snav/atom"_compute_sna_atom.html,
+"spin"_compute_spin.html,
"stress/atom"_compute_stress_atom.html,
"temp (k)"_compute_temp.html,
"temp/asphere"_compute_temp_asphere.html,
@@ -863,6 +867,7 @@ package"_Section_start.html#start_3.
"dpd"_compute_dpd.html,
"dpd/atom"_compute_dpd_atom.html,
"edpd/temp/atom"_compute_edpd_temp_atom.html,
+"entropy/atom"_compute_entropy_atom.html,
"fep"_compute_fep.html,
"force/tally"_compute_tally.html,
"heat/flux/tally"_compute_tally.html,
@@ -1028,6 +1033,10 @@ KOKKOS, o = USER-OMP, t = OPT.
"snap (k)"_pair_snap.html,
"soft (go)"_pair_soft.html,
"sw (giko)"_pair_sw.html,
+"spin/dmi"_pair_spin_dmi.html,
+"spin/exchange"_pair_spin_exchange.html,
+"spin/magelec"_pair_spin_magelec.html,
+"spin/neel"_pair_spin_neel.html,
"table (gko)"_pair_table.html,
"tersoff (giko)"_pair_tersoff.html,
"tersoff/mod (gko)"_pair_tersoff_mod.html,
diff --git a/doc/src/Section_howto.txt b/doc/src/Section_howto.txt
index e852e0abd452b707fc0eb25f0783cfb14bf85507..2784858f020dc3db8fccea6c4f04d4dc020b6080 100644
--- a/doc/src/Section_howto.txt
+++ b/doc/src/Section_howto.txt
@@ -36,7 +36,8 @@ This section describes how to perform common tasks using LAMMPS.
6.24 "Setting parameters for the kspace_style pppm/disp command"_#howto_24
6.25 "Polarizable models"_#howto_25
6.26 "Adiabatic core/shell model"_#howto_26
-6.27 "Drude induced dipoles"_#howto_27 :all(b)
+6.27 "Drude induced dipoles"_#howto_27
+6.28 "Magnetic spins"_#howto_28 :all(b)
The example input scripts included in the LAMMPS distribution and
highlighted in "Section 7"_Section_example.html also show how to
@@ -2906,6 +2907,54 @@ with a Coulomb pair style. It may be useful to use {coul/long/cs} or
similar from the CORESHELL package if the core and Drude particle come
too close, which can cause numerical issues.
+:line
+
+6.28 Magnetic spins :link(howto_28),h4
+
+Classical magnetic spin simualtions can be performed via the SPIN
+package. The algrorithmic and implementation details are described in
+"Tranchida"_#Tranchida7.
+
+The model representents the simulation of atomic magnetic spins
+coupled to lattice vibrations. The dynamics of those magnetic spins
+can be used to simulate a broad range a phenomena related to
+magneto-elasticity, or or to study the influence of defects on the
+magnetic properties of materials.
+
+The magnetic spins are interacting with each others and with the
+lattice via pair interactions. Typically, the magnetic exchange
+interaction can be defined using the
+"pair/spin/exchange"_pair_spin_exchange.html command. This exchange
+applies a magnetic torque to a given spin, considering the orientation
+of its neighboring spins and their relative distances.
+It also applies a force on the atoms as a function of the spin
+orientations and their associated inter-atomic distances.
+
+The command "fix precession/spin"_fix_precession_spin.html allows to
+apply a constant magnetic torque on all the spins in the system. This
+torque can be an external magnetic field (Zeeman interaction), or an
+uniaxial magnetic anisotropy.
+
+A Langevin thermostat can be applied to those magnetic spins using
+"fix langevin/spin"_fix_langevin_spin.html. Typically, this thermostat
+can be coupled to another Langevin thermostat applied to the atoms
+using "fix langevin"_fix_langevin.html in order to simulate
+thermostated spin-lattice system.
+
+The magnetic Gilbert damping can also be applied using "fix
+langevin/spin"_fix_langevin_spin.html. It allows to either dissipate
+the thermal energy of the Langevin thermostat, or to perform a
+relaxation of the magnetic configuration toward an equilibrium state.
+
+All the computed magnetic properties can be outputed by two main
+commands. The first one is "compute spin"_compute_spin.html, that
+enables to evaluate magnetic averaged quantities, such as the total
+magnetization of the system along x, y, or z, the spin temperature, or
+the magnetic energy. The second command is "compute
+property/atom"_compute_property_atom.html. It enables to output all the
+per atom magnetic quantities. Typically, the orientation of a given
+magnetic spin, or the magnetic force acting on this spin.
+
:line
:line
@@ -2957,3 +3006,7 @@ Phys, 79, 926 (1983).
:link(howto-Lamoureux)
[(Lamoureux and Roux)] G. Lamoureux, B. Roux, J. Chem. Phys 119, 3025 (2003)
+
+:link(Tranchida7)
+[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
+arXiv preprint arXiv:1801.10233, (2018).
diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt
index e9387fe35fb41758089081bed202e832029c25df..218866e2715b88794c6c0bb46b1fea7658230538 100644
--- a/doc/src/Section_packages.txt
+++ b/doc/src/Section_packages.txt
@@ -114,6 +114,7 @@ Package, Description, Doc page, Example, Library
"RIGID"_#RIGID, rigid bodies and constraints, "fix rigid"_fix_rigid.html, rigid, -
"SHOCK"_#SHOCK, shock loading methods, "fix msst"_fix_msst.html, -, -
"SNAP"_#SNAP, quantum-fitted potential, "pair_style snap"_pair_snap.html, snap, -
+"SPIN"_#SPIN, magnetic atomic spin dynamics, "Section 6.6.28"_Section_howto.html#howto_28, SPIN, -
"SRD"_#SRD, stochastic rotation dynamics, "fix srd"_fix_srd.html, srd, -
"VORONOI"_#VORONOI, Voronoi tesselation, "compute voronoi/atom"_compute_voronoi_atom.html, -, ext :tb(ea=c,ca1=l)
@@ -1415,6 +1416,38 @@ examples/snap :ul
:line
+SPIN package :link(SPIN),h4
+
+[Contents:]
+
+Model atomic magnetic spins classically, coupled to atoms moving in
+the usual manner via MD. Various pair, fix, and compute styles.
+
+[Author:] Julian Tranchida (Sandia).
+
+[Install or un-install:]
+
+make yes-spin
+make machine :pre
+
+make no-spin
+make machine :pre
+
+[Supporting info:]
+
+src/SPIN: filenames -> commands
+"Section 6.28"_Section_howto.html#howto_28
+"pair_style spin/dmi"_pair_spin_dmi.html
+"pair_style spin/exchange"_pair_spin_exchange.html
+"pair_style spin/magelec"_pair_spin_magelec.html
+"pair_style spin/neel"_pair_spin_neel.html
+"fix nve/spin"_fix_nve_spin.html
+"fix precession/spin"_fix_precession_spin.html
+"compute spin"_compute_spin.html
+examples/SPIN :ul
+
+:line
+
SRD package :link(SRD),h4
[Contents:]
diff --git a/doc/src/angle_dipole.txt b/doc/src/angle_dipole.txt
index d91f260d51b5d208c8a2d3a182c6fb17fbc0545c..34cc8c153cf8037bde166eba3158e13dcea4654e 100644
--- a/doc/src/angle_dipole.txt
+++ b/doc/src/angle_dipole.txt
@@ -96,16 +96,17 @@ USER-MISC package. See the "Making LAMMPS"_Section_start.html#start_2_3
section for more info on packages.
NOTE: In the "Angles" section of the data file, the atom ID 'j'
-corresponding to the dipole to restrain must come before the atom ID
-of the reference atom 'i'. A third atom ID 'k' must also be provided,
-although 'k' is just a 'dummy' atom which can be any atom; it may be
-useful to choose a convention (e.g., 'k'='i') and adhere to it. For
-example, if ID=1 for the dipolar atom to restrain, and ID=2 for the
-reference atom, the corresponding line in the "Angles" section of the
-data file would read: X X 1 2 2
+defining the direction of the dipole vector to restrain must come
+before the atom ID of the reference atom 'i'. A third atom ID 'k' must
+also be provided to comply with the requirement of a valid angle
+definition. This atom ID k should be chosen to be that of an atom
+bonded to atom 'i' to avoid errors with "lost angle atoms" when running
+in parallel. Since the LAMMPS code checks for valid angle definitions,
+cannot use the same atom ID of either 'i' or 'j' (this was allowed
+and recommended with older LAMMPS versions).
The "newton" command for intramolecular interactions must be "on"
-(which is the default).
+(which is the default except when using some accelerator packages).
This angle style should not be used with SHAKE.
diff --git a/doc/src/atom_style.txt b/doc/src/atom_style.txt
index 49d9dde79119dee8b7b4ab7efa43519ac9910744..5421e467aaf968be0c9d172a06702f5020059fde 100644
--- a/doc/src/atom_style.txt
+++ b/doc/src/atom_style.txt
@@ -15,7 +15,7 @@ atom_style style args :pre
style = {angle} or {atomic} or {body} or {bond} or {charge} or {dipole} or \
{dpd} or {edpd} or {mdpd} or {tdpd} or {electron} or {ellipsoid} or \
{full} or {line} or {meso} or {molecular} or {peri} or {smd} or \
- {sphere} or {tri} or {template} or {hybrid} :ulb,l
+ {sphere} or {spin} or {tri} or {template} or {hybrid} :ulb,l
args = none for any style except the following
{body} args = bstyle bstyle-args
bstyle = style of body particles
@@ -38,6 +38,7 @@ atom_style full
atom_style body nparticle 2 10
atom_style hybrid charge bond
atom_style hybrid charge body nparticle 2 5
+atom_style spin
atom_style template myMols
atom_style tdpd 2 :pre
@@ -89,6 +90,7 @@ quantities.
{peri} | mass, volume | mesocopic Peridynamic models |
{smd} | volume, kernel diameter, contact radius, mass | solid and fluid SPH particles |
{sphere} | diameter, mass, angular velocity | granular models |
+{spin} | magnetic moment | system with magnetic particles |
{template} | template index, template atom | small molecules with fixed topology |
{tri} | corner points, angular momentum | rigid bodies |
{wavepacket} | charge, spin, eradius, etag, cs_re, cs_im | AWPMD :tb(c=3,s=|)
@@ -175,6 +177,9 @@ used for calculating the field variables (e.g. stress and deformation)
and a contact radius for calculating repulsive forces which prevent
individual physical bodies from penetrating each other.
+For the {spin} style, a magnetic spin is associated to each atom.
+Those spins have a norm (their magnetic moment) and a direction.
+
The {wavepacket} style is similar to {electron}, but the electrons may
consist of several Gaussian wave packets, summed up with coefficients
cs= (cs_re,cs_im). Each of the wave packets is treated as a separate
@@ -312,6 +317,8 @@ The {meso} style is part of the USER-SPH package for smoothed particle
hydrodynamics (SPH). See "this PDF
guide"_USER/sph/SPH_LAMMPS_userguide.pdf to using SPH in LAMMPS.
+The {spin} style is part of the SPIN package.
+
The {wavepacket} style is part of the USER-AWPMD package for the
"antisymmetrized wave packet MD method"_pair_awpmd.html.
diff --git a/doc/src/compute_entropy_atom.txt b/doc/src/compute_entropy_atom.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f7e7b8a66764427cd117c4305920d457efbd7e2b
--- /dev/null
+++ b/doc/src/compute_entropy_atom.txt
@@ -0,0 +1,130 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute entropy/atom command :h3
+
+[Syntax:]
+
+compute ID group-ID entropy/atom sigma cutoff keyword value ... :pre
+
+ID, group-ID are documented in "compute"_compute.html command :l
+entropy/atom = style name of this compute command :l
+sigma = width of gaussians used in the g(r) smoothening :l
+cutoff = cutoff for the g(r) calculation :l
+one or more keyword/value pairs may be appended :l
+keyword = {avg} or {local}
+ {avg} values = {yes} or {no} cutoff2
+ {yes} = average the pair entropy over neighbors
+ {no} = do not average the pair entropy over neighbors
+ cutoff2 = cutoff for the averaging over neighbors
+ {local} values = {yes} or {no} = use the local density around each atom to normalize the g(r) :pre
+:ule
+
+[Examples:]
+
+compute 1 all entropy/atom 0.25 5.
+compute 1 all entropy/atom 0.25 5. avg yes 5.
+compute 1 all entropy/atom 0.125 7.3 avg yes 5.1 local yes :pre
+
+[Description:]
+
+Define a computation that calculates the pair entropy fingerprint for
+each atom in the group. The fingerprint is useful to distinguish between
+ordered and disordered environments, for instance liquid and solid-like
+environments, or glassy and crystalline-like environments. Some
+applications could be the identification of grain boundaries, a
+melt-solid interface, or a solid cluster emerging from the melt.
+The advantage of this parameter over others is that no a priori
+information about the solid structure is required.
+
+This parameter for atom i is computed using the following formula from
+"(Piaggi)"_#Piaggi and "(Nettleton)"_#Nettleton ,
+
+:c,image(Eqs/pair_entropy.jpg)
+
+where r is a distance, g(r) is the radial distribution function of atom
+i and rho is the density of the system. The g(r) computed for each
+atom i can be noisy and therefore it is smoothened using:
+
+:c,image(Eqs/pair_entropy2.jpg)
+
+where the sum in j goes through the neighbors of atom i, and sigma is a
+parameter to control the smoothening.
+
+The input parameters are {sigma} the smoothening parameter, and the
+{cutoff} for the calculation of g(r).
+
+If the keyword {avg} has the setting {yes}, then this compute also
+averages the parameter over the neighbors of atom i according to:
+
+:c,image(Eqs/pair_entropy3.jpg)
+
+where the sum j goes over the neighbors of atom i and N is the number
+of neighbors. This procedure provides a sharper distinction between
+order and disorder environments. In this case the input parameter
+{cutoff2} is the cutoff for the averaging over the neighbors and
+must also be specified.
+
+If the {avg yes} option is used, the effective cutoff of the neighbor
+list should be {cutoff}+{cutoff2} and therefore it might be necessary
+to increase the skin of the neighbor list with:
+
+neighbor skin bin :pre
+
+See "neighbor"_neighbor.html for details.
+
+If the {local yes} option is used, the g(r) is normalized by the
+local density around each atom, that is to say the density around each
+atom is the number of neighbors within the neighbor list cutoff divided
+by the corresponding volume. This option can be useful when dealing with
+inhomogeneus systems such as those that have surfaces.
+
+Here are typical input parameters for fcc aluminum (lattice
+constant 4.05 Angstroms),
+
+compute 1 all entropy/atom 0.25 5.7 avg yes 3.7 :pre
+
+and for bcc sodium (lattice constant 4.23 Angstroms),
+
+compute 1 all entropy/atom 0.25 7.3 avg yes 5.1 :pre
+
+
+[Output info:]
+
+By default, this compute calculates the pair entropy value for each
+atom as a per-atom vector, which can be accessed by any command that
+uses per-atom values from a compute as input. See "Section
+6.15"_Section_howto.html#howto_15 for an overview of LAMMPS output
+options.
+
+The pair entropy values have units of the Boltzmann constant. They are
+always negative, and lower values (lower entropy) correspond to more
+ordered environments.
+
+[Restrictions:]
+
+This compute is part of the USER-MISC package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"compute cna/atom"_compute_cna_atom.html
+"compute centro/atom"_compute_centro_atom.html
+
+[Default:]
+
+The default values for the optional keywords are avg = no and local = no.
+
+:line
+
+:link(Piaggi)
+[(Piaggi)] Piaggi and Parrinello, J Chem Phys, 147, 114112 (2017).
+
+:link(Nettleton)
+[(Nettleton)] Nettleton and Green, J Chem Phys, 29, 6 (1958).
diff --git a/doc/src/compute_property_atom.txt b/doc/src/compute_property_atom.txt
index bac19918ba7ccefedb982449b91db8cd086edae7..c0970d5121cca49705fa5eb5eb02407f490a04e5 100644
--- a/doc/src/compute_property_atom.txt
+++ b/doc/src/compute_property_atom.txt
@@ -19,6 +19,7 @@ input = one or more atom attributes :l
x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
vx, vy, vz, fx, fy, fz,
q, mux, muy, muz, mu,
+ sp, spx, spy, spz, fmx, fmy, fmz,
radius, diameter, omegax, omegay, omegaz,
angmomx, angmomy, angmomz,
shapex,shapey, shapez,
@@ -46,6 +47,9 @@ input = one or more atom attributes :l
q = atom charge
mux,muy,muz = orientation of dipole moment of atom
mu = magnitude of dipole moment of atom
+ sp = atomic magnetic spin moment
+ spx, spy, spz = direction of the atomic magnetic spin
+ fmx, fmy, fmz = magnetic force
radius,diameter = radius,diameter of spherical particle
omegax,omegay,omegaz = angular velocity of spherical particle
angmomx,angmomy,angmomz = angular momentum of aspherical particle
@@ -82,7 +86,8 @@ input = one or more atom attributes :l
compute 1 all property/atom xs vx fx mux
compute 2 all property/atom type
-compute 1 all property/atom ix iy iz :pre
+compute 1 all property/atom ix iy iz
+compute 3 all property/atom sp spx spy spz :pre
[Description:]
@@ -152,6 +157,10 @@ The vector or array values will be in whatever "units"_units.html the
corresponding attribute is in, e.g. velocity units for vx, charge
units for q, etc.
+For the spin quantities, sp is in the units of the Bohr magneton, spx,
+spy, and spz are adimentional quantities, and fmx, fmy and fmz are
+given in rad.THz.
+
[Restrictions:] none
[Related commands:]
diff --git a/doc/src/compute_spin.txt b/doc/src/compute_spin.txt
new file mode 100644
index 0000000000000000000000000000000000000000..fcc764c14cb0f7cc88869655bf8d2df1f745c777
--- /dev/null
+++ b/doc/src/compute_spin.txt
@@ -0,0 +1,78 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute spin command :h3
+
+[Syntax:]
+
+compute ID group-ID compute/spin :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+compute/spin = style name of this compute command :ul
+
+[Examples:]
+
+compute out_mag all compute/spin :pre
+
+[Description:]
+
+Define a computation that calculates magnetic quantities for a system
+of atoms having spins.
+
+This compute calculates 6 magnetic quantities.
+
+The three first quantities are the x,y and z coordinates of the total magnetization.
+
+The fourth quantity is the norm of the total magnetization.
+
+The fifth quantity is the magnetic energy.
+
+The sixth one is referred to as the spin temperature, according
+to the work of "(Nurdin)"_#Nurdin1.
+
+The simplest way to output the results of the compute spin calculation
+is to define some of the quantities as variables, and to use the thermo and
+thermo_style commands, for example:
+
+compute out_mag all compute/spin :pre
+
+variable mag_z equal c_out_mag\[3\]
+variable mag_norm equal c_out_mag\[4\]
+variable temp_mag equal c_out_mag\[6\] :pre
+
+thermo 10
+thermo_style custom step v_mag_z v_mag_norm v_temp_mag :pre
+
+This serie of commands evaluates the total magnetization along z, the norm of
+the total magnetization, and the magnetic temperature. Three variables are
+assigned to those quantities. The thermo and thermo_style commands print them
+every 10 timesteps.
+
+
+[Output info:]
+
+The array values are "intensive". The array values will be in
+metal units ("units"_units.html).
+
+[Restrictions:]
+
+The {spin} compute is part of the SPIN package.
+This compute is only enabled if LAMMPS was built with this package.
+See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
+The atom_style has to be "spin" for this compute to be valid.
+
+[Related commands:] none
+
+
+[Default:] none
+
+:line
+
+:link(Nurdin1)
+[(Nurdin)] Nurdin and Schotte Phys Rev E, 61(4), 3579 (2000)
+
diff --git a/doc/src/computes.txt b/doc/src/computes.txt
index 1b64e2e5b46393313fc74099ef9bbf04da946b74..46dd30f7570f7a87d9874367f67f1d4af85a2fca 100644
--- a/doc/src/computes.txt
+++ b/doc/src/computes.txt
@@ -31,6 +31,7 @@ Computes :h1
compute_dpd
compute_dpd_atom
compute_edpd_temp_atom
+ compute_entropy_atom
compute_erotate_asphere
compute_erotate_rigid
compute_erotate_sphere
@@ -95,6 +96,7 @@ Computes :h1
compute_smd_ulsph_stress
compute_smd_vol
compute_sna_atom
+ compute_spin
compute_stress_atom
compute_tally
compute_tdpd_cc_atom
diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt
index 3230507dc3eaebc8bce634acf6a7ac2e3c2c7707..5365610d640ab7598a11554d6c20bb47de8cf442 100644
--- a/doc/src/dump_modify.txt
+++ b/doc/src/dump_modify.txt
@@ -486,7 +486,7 @@ to respond to the call from the dump command, and update the
appropriate reference positions. This is done be defining an
"atom-style variable"_variable.html, {check} in this example, which
calculates a Boolean value (0 or 1) for each atom, based on the same
-criterion used by dump_modify thresh.
+criterion used by dump_modify thresh.
See the "compute displace/atom"_compute_displace_atom.html command for
more details, including an example of how to produce output that
@@ -600,13 +600,13 @@ included.)
region foo sphere 10 20 10 15
variable inregion atom rmask(foo)
-dump_modify ... thresh v_inregion |^ LAST
+dump_modify ... thresh v_inregion |^ LAST :pre
This will dump atoms which crossed the boundary of the spherical
region since the last dump.
variable charge atom "(q > 0.5) || (q < -0.5)"
-dump_modify ... thresh v_charge |^ LAST
+dump_modify ... thresh v_charge |^ LAST :pre
This will dump atoms whose charge has changed from an absolute value
less than 1/2 to greater than 1/2 (or vice versa) since the last dump.
diff --git a/doc/src/fix_enforce2d.txt b/doc/src/fix_enforce2d.txt
index 5d04e96677f2adc27c9622b84d97810b23748d7a..4bbf41d25d13122c15f3da14ad8764e85d8346d9 100644
--- a/doc/src/fix_enforce2d.txt
+++ b/doc/src/fix_enforce2d.txt
@@ -7,6 +7,7 @@
:line
fix enforce2d command :h3
+fix enforce2d/kk command :h3
[Syntax:]
@@ -27,12 +28,13 @@ not move from their initial z coordinate.
:line
-Styles with a suffix are functionally the same as the corresponding
-style without the suffix. They have been optimized to run faster,
-depending on your available hardware, as discussed in
-"Section 5"_Section_accelerate.html of the manual. The
-accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
+Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
+functionally the same as the corresponding style without the suffix.
+They have been optimized to run faster, depending on your available
+hardware, as discussed in "Section 5"_Section_accelerate.html
+of the manual. The accelerated styles take the same arguments and
+should produce the same results, except for round-off and precision
+issues.
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
USER-OMP and OPT packages, respectively. They are only enabled if
diff --git a/doc/src/fix_langevin_spin.txt b/doc/src/fix_langevin_spin.txt
new file mode 100644
index 0000000000000000000000000000000000000000..b089cd7f58148c74a805080cccde0ac2cb600143
--- /dev/null
+++ b/doc/src/fix_langevin_spin.txt
@@ -0,0 +1,102 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix langevin/spin command :h3
+
+[Syntax:]
+
+fix ID group-ID langevin/spin T Tdamp seed :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+langevin/spin = style name of this fix command :l
+T = desired temperature of the bath (temperature units, K in metal units) :l
+Tdamp = transverse magnetic damping parameter (adim) :l
+seed = random number seed to use for white noise (positive integer) :l
+:ule
+
+[Examples:]
+
+fix 2 all langevin/spin 300.0 0.01 21 :pre
+
+[Description:]
+
+Apply a Langevin thermostat as described in "(Mayergoyz)"_#Mayergoyz1 to the
+magnetic spins associated to the atoms.
+Used with "fix nve/spin"_fix_nve_spin.html, this command performs
+Brownian dynamics (BD).
+A random torque and a transverse dissipation are applied to each spin i according to
+the following stochastic differential equation:
+
+:c,image(Eqs/fix_langevin_spin_sLLG.jpg)
+
+with lambda the transverse damping, and eta a random verctor.
+This equation is referred to as the stochastic Landau-Lifshitz-Gilbert (sLLG)
+equation.
+
+The components of eta are drawn from a Gaussian probability law. Their amplitude
+is defined as a proportion of the temperature of the external thermostat T (in K
+in metal units).
+
+More details about this implementation are reported in "(Tranchida)"_#Tranchida2.
+
+Note: due to the form of the sLLG equation, this fix has to be defined just
+before the nve/spin fix (and after all other magnetic fixes).
+As an example:
+
+fix 1 all precession/spin zeeman 0.01 0.0 0.0 1.0
+fix 2 all langevin/spin 300.0 0.01 21
+fix 3 all nve/spin lattice yes :pre
+
+is correct, but defining a force/spin command after the langevin/spin command
+would give an error message.
+
+Note: The random # {seed} must be a positive integer. A Marsaglia random
+number generator is used. Each processor uses the input seed to
+generate its own unique seed and its own stream of random numbers.
+Thus the dynamics of the system will not be identical on two runs on
+different numbers of processors.
+
+:line
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+No information about this fix is written to "binary restart
+files"_restart.html. Because the state of the random number generator
+is not saved in restart files, this means you cannot do "exact"
+restarts with this fix, where the simulation continues on the same as
+if no restart had taken place. However, in a statistical sense, a
+restarted simulation should produce the same behavior.
+
+This fix is not invoked during "energy minimization"_minimize.html.
+
+[Restrictions:]
+
+The {langevin/spin} fix is part of the SPIN package.
+This style is only enabled if LAMMPS was built with this package.
+See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
+
+The numerical integration has to be performed with {fix nve/spin}
+when {fix langevin/spin} is enabled.
+
+This fix has to be the last defined magnetic fix before the time
+integration fix (e.g. {fix nve/spin}).
+
+[Related commands:]
+
+"fix nve/spin"_fix_nve_spin.html, "fix precession/spin"_fix_precession_spin.html
+
+[Default:] none
+
+:line
+
+:link(Mayergoyz1)
+[(Mayergoyz)] I.D. Mayergoyz, G. Bertotti, C. Serpico (2009). Elsevier (2009)
+
+:link(Tranchida2)
+[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
+Journal of Computational Physics, (2018).
diff --git a/doc/src/fix_nve_spin.txt b/doc/src/fix_nve_spin.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f4b38c270bc4b40b73c570ce590f39fc282bad1f
--- /dev/null
+++ b/doc/src/fix_nve_spin.txt
@@ -0,0 +1,76 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix nve/spin command :h3
+
+[Syntax:]
+
+fix ID group-ID nve/spin keyword values :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+nve/spin = style name of this fix command :l
+keyword = {lattice} :l
+ {lattice} value = {no} or {yes} :pre
+:ule
+
+[Examples:]
+
+fix 3 all nve/spin lattice yes
+fix 1 all nve/spin lattice no :pre
+
+[Description:]
+
+Perform a symplectic integration for the spin or spin-lattice system.
+
+The {lattice} keyword defines if the spins are integrated on a lattice
+of fixed atoms (lattice = no), or if atoms are moving (lattice = yes).
+
+By default (lattice = yes), a spin-lattice integration is performed.
+
+The {nve/spin} fix applies a Suzuki-Trotter decomposition to
+the equations of motion of the spin lattice system, following the scheme:
+
+:c,image(Eqs/fix_integration_spin_stdecomposition.jpg)
+
+according to the implementation reported in "(Omelyan)"_#Omelyan1.
+
+A sectoring method enables this scheme for parallel calculations.
+The implementation of this sectoring algorithm is reported
+in "(Tranchida)"_#Tranchida1.
+
+:line
+
+[Restrictions:]
+
+This fix style can only be used if LAMMPS was built with the
+SPIN package. See the "Making LAMMPS"_Section_start.html#start_3
+section for more info on packages.
+
+To use the spin algorithm, it is necessary to define a map with
+the atom_modify command. Typically, by adding the command:
+
+atom_modify map array :pre
+
+before you create the simulation box. Note that the keyword "hash"
+instead of "array" is also valid.
+
+[Related commands:]
+
+"atom_style spin"_atom_style.html, "fix nve"_fix_nve.html
+
+[Default:] none
+
+:line
+
+:link(Omelyan1)
+[(Omelyan)] Omelyan, Mryglod, and Folk. Phys. Rev. Lett.
+86(5), 898. (2001).
+
+:link(Tranchida1)
+[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
+Journal of Computational Physics, (2018).
diff --git a/doc/src/fix_precession_spin.txt b/doc/src/fix_precession_spin.txt
new file mode 100644
index 0000000000000000000000000000000000000000..4133d7dd57f42993ad8454d4d3e90973eccad34b
--- /dev/null
+++ b/doc/src/fix_precession_spin.txt
@@ -0,0 +1,87 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix precession/spin command :h3
+
+[Syntax:]
+
+fix ID group precession/spin style args :pre
+
+ID, group are documented in "fix"_fix.html command :ulb,l
+precession/spin = style name of this fix command :l
+style = {zeeman} or {anisotropy} :l
+ {zeeman} args = H x y z
+ H = intensity of the magnetic field (in Tesla)
+ x y z = vector direction of the field
+ {anisotropy} args = K x y z
+ K = intensity of the magnetic anisotropy (in eV)
+ x y z = vector direction of the anisotropy :pre
+:ule
+
+[Examples:]
+
+fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0
+fix 1 all precession/spin anisotropy 0.001 0.0 0.0 1.0
+fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0 anisotropy 0.001 0.0 0.0 1.0 :pre
+
+[Description:]
+
+Impose a force torque to each magnetic spin in the group.
+
+Style {zeeman} is used for the simulation of the interaction
+between the magnetic spins in the defined group and an external
+magnetic field:
+
+:c,image(Eqs/force_spin_zeeman.jpg)
+
+with mu0 the vacuum permeability, muB the Bohr magneton (muB = 5.788 eV/T
+in metal units).
+
+Style {anisotropy} is used to simulate an easy axis or an easy plane
+for the magnetic spins in the defined group:
+
+:c,image(Eqs/force_spin_aniso.jpg)
+
+with n defining the direction of the anisotropy, and K (in eV) its intensity.
+If K>0, an easy axis is defined, and if K<0, an easy plane is defined.
+
+In both cases, the choice of (x y z) imposes the vector direction for the force.
+Only the direction of the vector is important; it's length is ignored.
+
+Both styles can be combined within one single command line.
+
+:line
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+By default, the energy associated to this fix is not added to the potential
+energy of the system.
+The "fix_modify"_fix_modify.html {energy} option is supported by this fix
+to add this magnetic potential energy to the potential energy of the system,
+
+fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix_modify 1 energy yes :pre
+
+This fix computes a global scalar which can be accessed by various
+"output commands"_Section_howto.html#howto_15.
+
+No information about this fix is written to "binary restart
+files"_restart.html.
+
+[Restrictions:]
+
+The {precession/spin} style is part of the SPIN package.
+This style is only enabled if LAMMPS was built with this package, and
+if the atom_style "spin" was declared.
+See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"atom_style spin"_atom_style.html
+
+[Default:] none
diff --git a/doc/src/fix_rigid.txt b/doc/src/fix_rigid.txt
index ec7ed4f2b1e16374b0dd318a75cf31b3618711ce..8d803ac6dacfcb4483fb4d66a204e8f3cba6989e 100644
--- a/doc/src/fix_rigid.txt
+++ b/doc/src/fix_rigid.txt
@@ -241,19 +241,17 @@ molecule ID = 0) surrounding rigid bodies, this may not be what you
want. Thus you should be careful to use a fix group that only
includes atoms you want to be part of rigid bodies.
-Bodystyle {custom} is similar to bodystyle {molecule}, however some
-custom properties are used to group atoms into rigid bodies. The
-special case for molecule/body ID = 0 is not available. Possible
-custom properties are an integer property associated with atoms through
-"fix property/atom"_fix_property_atom.html or an atom style variable
-or an atomfile style variable. For the latter two, the variable value
-will be rounded to an integer and then rigid bodies defined from
-those values.
-
-For bodystyle {group}, each of the listed groups is treated as a
-separate rigid body. Only atoms that are also in the fix group are
-included in each rigid body. This option is only allowed for the
-{rigid} styles.
+Bodystyle {custom} is similar to bodystyle {molecule} except that it
+is more flexible in using other per-atom properties to define the sets
+of atoms that form rigid bodies. An integer vector defined by the
+"fix property/atom"_fix_property_atom.txt command can be used. Or an
+"atom-style or atomfile-style variable"_variable.html can be used; the
+floating-point value produced by the variable is rounded to an
+integer. As with bondstyle {molecule}, each set of atoms in the fix
+groups with the same integer value is treated as a different rigid
+body. Since fix property/atom vectors and atom-style variables
+produce values for all atoms, you should be careful to use a fix group
+that only includes atoms you want to be part of rigid bodies.
NOTE: To compute the initial center-of-mass position and other
properties of each rigid body, the image flags for each atom in the
diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt
index 79c2f75b8ba46f2924c2e34ed98c81edd6fe71b8..9510217d029b79849ad03fc8092090472936e4fe 100644
--- a/doc/src/fixes.txt
+++ b/doc/src/fixes.txt
@@ -61,6 +61,7 @@ Fixes :h1
fix_langevin
fix_langevin_drude
fix_langevin_eff
+ fix_langevin_spin
fix_latte
fix_lb_fluid
fix_lb_momentum
@@ -99,6 +100,7 @@ Fixes :h1
fix_nve_manifold_rattle
fix_nve_noforce
fix_nve_sphere
+ fix_nve_spin
fix_nve_tri
fix_nvk
fix_nvt_asphere
@@ -114,6 +116,7 @@ Fixes :h1
fix_planeforce
fix_poems
fix_pour
+ fix_precession_spin
fix_press_berendsen
fix_print
fix_property_atom
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 0764c593f7e56cc251588d800a53d06a11e232b4..1f181a1bd35bb6e104127e15f66d0c82fa008e70 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -176,6 +176,7 @@ fix_ipi.html
fix_langevin.html
fix_langevin_drude.html
fix_langevin_eff.html
+fix_langevin_spin.html
fix_latte.html
fix_lb_fluid.html
fix_lb_momentum.html
@@ -213,6 +214,7 @@ fix_nve_line.html
fix_nve_manifold_rattle.html
fix_nve_noforce.html
fix_nve_sphere.html
+fix_nve_spin.html
fix_nve_tri.html
fix_nvk.html
fix_nvt_asphere.html
@@ -229,6 +231,7 @@ fix_pimd.html
fix_planeforce.html
fix_poems.html
fix_pour.html
+fix_precession_spin.html
fix_press_berendsen.html
fix_print.html
fix_property_atom.html
@@ -317,6 +320,7 @@ compute_displace_atom.html
compute_dpd.html
compute_dpd_atom.html
compute_edpd_temp_atom.html
+compute_entropy_atom.html
compute_erotate_asphere.html
compute_erotate_rigid.html
compute_erotate_sphere.html
@@ -381,6 +385,7 @@ compute_smd_ulsph_strain_rate.html
compute_smd_ulsph_stress.html
compute_smd_vol.html
compute_sna_atom.html
+compute_spin.html
compute_stress_atom.html
compute_tally.html
compute_tdpd_cc_atom.html
@@ -506,6 +511,10 @@ pair_sph_lj.html
pair_sph_rhosum.html
pair_sph_taitwater.html
pair_sph_taitwater_morris.html
+pair_spin_dmi.html
+pair_spin_exchange.html
+pair_spin_magelec.html
+pair_spin_neel.html
pair_srp.html
pair_sw.html
pair_table.html
diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt
index 32fe002a306d508de4f3ad7b048df32218e7d856..dbc9c458e2997d372b58b7aae7a87cca389c2168 100644
--- a/doc/src/pair_ilp_graphene_hbn.txt
+++ b/doc/src/pair_ilp_graphene_hbn.txt
@@ -23,15 +23,15 @@ pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre
pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
pair_coeff * * rebo CH.airebo NULL NULL C
pair_coeff * * tersoff BNC.tersoff B N NULL
-pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre
+pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C
pair_coeff 1 1 coul/shield 0.70
pair_coeff 1 2 coul/shield 0.69498201415576216335
-pair_coeff 2 2 coul/shield 0.69
+pair_coeff 2 2 coul/shield 0.69 :pre
[Description:]
The {ilp/graphene/hbn} style computes the registry-dependent interlayer
-potential (RDILP) potential as described in "(Leven)"_#Leven and
+potential (ILP) potential as described in "(Leven)"_#Leven and
"(Maaravi)"_#Maaravi2. The normals are calculated in the way as described
in "(Kolmogorov)"_#Kolmogorov2.
@@ -61,13 +61,13 @@ NOTE: The parameters presented in the parameter file (e.g. BNCH.ILP),
are fitted with taper function by setting the cutoff equal to 16.0
Angstrom. Using different cutoff or taper function should be careful.
-NOTE: Two parameter files (BNCH.ILP and BNCH-old.ILP) are presented,
-BNCH-old.ILP contains the parameters published in "(Leven)"_#Leven and
-"(Maaravi)"_#Maaravi2, which is only suitable for long-range
-interaction. The parameters in BNCH.ILP provides a good description both
-for short- and long-range interaction. This is useful for simulations in
-the high pressure (small interlayer distances) regime. The comparison of
-two sets of parameters can be found in "(Ouyang)"_#Ouyang.
+NOTE: Two new sets of parameters of ILP for two-dimensional hexagonal Materials
+are presented in "(Ouyang)"_#Ouyang1. These parameters provide a good description
+in both short- and long-range interaction regime, while the old ILP parameters
+published in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi2 are only suitable for
+long-range interaction regime. This feature is essential for simulations in
+high-pressure regime (i.e., the interlayer distance smaller than the equilibrium distance).
+The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang1.
This potential must be used in combination with hybrid/overlay.
Other interactions can be set to zero using pair_style {none}.
@@ -101,12 +101,12 @@ units, if your simulation does not use {metal} units.
[Related commands:]
-"pair_coeff"_pair_coeff.html
-"pair_none"_pair_none.html
-"pair_style hybrid/overlay"_pair_hybrid.html
-"pair_style pair_kolmogorov_crespi_z"_pair_kolmogorov_crespi_z.html
-"pair_style pair_kolmogorov_crespi_full"_pair_kolmogorov_crespi_full.html
-"pair_style pair_coul_shield"_pair_coul_shield.html
+"pair_coeff"_pair_coeff.html,
+"pair_none"_pair_none.html,
+"pair_style hybrid/overlay"_pair_hybrid.html,
+"pair_style pair_kolmogorov_crespi_z"_pair_kolmogorov_crespi_z.html,
+"pair_style pair_kolmogorov_crespi_full"_pair_kolmogorov_crespi_full.html,
+"pair_style pair_coul_shield"_pair_coul_shield.html.
[Default:] tap_flag = 1
@@ -121,5 +121,5 @@ units, if your simulation does not use {metal} units.
:link(Kolmogorov2)
[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
-:link(Ouyang)
-[(Ouyang)] W. Ouyang, D. Mandelli, O. Hod, M. Urbakh, In preparation.
+:link(Ouyang1)
+[(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh, O. Hod, arXiv:1806.09555 (2018).
diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt
index 7df1b4d02d364eeadfdb1eefc2d32ae2aac45c9c..a16d123b89abc938fe172a3a73d123c896687588 100644
--- a/doc/src/pair_kolmogorov_crespi_full.txt
+++ b/doc/src/pair_kolmogorov_crespi_full.txt
@@ -27,7 +27,7 @@ pair_coeff * * kolmogorov/crespi/full CC.KC C C :pre
[Description:]
-The {kolmogorov/crespi/full} style computes the Kolmogorov-Crespi
+The {kolmogorov/crespi/full} style computes the Kolmogorov-Crespi (KC)
interaction potential as described in "(Kolmogorov)"_#Kolmogorov1.
No simplification is made,
@@ -51,6 +51,15 @@ and {rcut} are included in the parameter file. {S} is designed to
facilitate scaling of energies. {rcut} is designed to build the neighbor
list for calculating the normals for each atom pair.
+NOTE: A new set of parameters of KC potential for hydrocarbons (CH.KC)
+is presented in "(Ouyang)"_#Ouyang2. The parameters in CH.KC provides
+a good description in both short- and long-range interaction regime,
+while the original parameters (CC.KC) published in "(Kolmogorov)"_#Kolmogorov1
+are only suitable for long-range interaction regime.
+This feature is essential for simulations in high-pressure regime
+(i.e., the interlayer distance smaller than the equilibrium distance).
+The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang2.
+
This potential must be used in combination with hybrid/overlay.
Other interactions can be set to zero using pair_style {none}.
@@ -83,11 +92,11 @@ units.
[Related commands:]
-"pair_coeff"_pair_coeff.html
-"pair_none"_pair_none.html
-"pair_style hybrid/overlay"_pair_hybrid.html
-"pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html
-"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html
+"pair_coeff"_pair_coeff.html,
+"pair_none"_pair_none.html,
+"pair_style hybrid/overlay"_pair_hybrid.html,
+"pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
+"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html.
[Default:] tap_flag = 0
@@ -95,3 +104,6 @@ units.
:link(Kolmogorov1)
[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
+
+:link(Ouyang2)
+[(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh, O. Hod, arXiv:1806.09555 (2018).
diff --git a/doc/src/pair_spin_dmi.txt b/doc/src/pair_spin_dmi.txt
new file mode 100644
index 0000000000000000000000000000000000000000..24877906f3de032b60b88db2cdc11ca3d7140f49
--- /dev/null
+++ b/doc/src/pair_spin_dmi.txt
@@ -0,0 +1,66 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+pair_style spin/dmi command :h3
+
+[Syntax:]
+
+pair_style spin/dmi cutoff :pre
+
+cutoff = global cutoff pair (distance in metal units) :ulb,l
+
+:ule
+
+[Examples:]
+
+pair_style spin/dmi 4.0
+pair_coeff * * dmi 2.6 0.001 1.0 0.0 0.0
+pair_coeff 1 2 dmi 4.0 0.00109 0.0 0.0 1.0 :pre
+
+[Description:]
+
+Style {spin/dmi} computes the Dzyaloshinskii-Moriya (DM) interaction
+between pairs of magnetic spins:
+
+:c,image(Eqs/pair_spin_dmi_interaction.jpg)
+
+where si and sj are two neighboring magnetic spins of two particles,
+eij = (ri - rj)/|ri-rj| is the normalized separation vector between the
+two particles, and D is the DM vector defining the intensity and the
+sign of the interaction.
+
+Examples and more explanations about this interaction and its parametrization are
+reported in "(Tranchida)"_#Tranchida5.
+
+From this DM interaction, each spin i will be submitted to a magnetic torque
+omega and its associated atom to a force F (for spin-lattice calculations only).
+
+More details about the derivation of these torques/forces are reported in
+"(Tranchida)"_#Tranchida5.
+
+:line
+
+[Restrictions:]
+
+All the {pair/spin} styles are part of the SPIN package.
+These styles are only enabled if LAMMPS was built with this package, and
+if the atom_style "spin" was declared.
+See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html,
+"pair_eam"_pair_eam.html,
+
+[Default:] none
+
+:line
+
+:link(Tranchida5)
+[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
+Journal of Computational Physics, (2018).
diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ad3357cb5eebcfab4c12567752fbf95711ecb6a1
--- /dev/null
+++ b/doc/src/pair_spin_exchange.txt
@@ -0,0 +1,82 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+pair_style spin/exchange command :h3
+
+[Syntax:]
+
+pair_style spin/exchange cutoff :pre
+
+cutoff = global cutoff pair (distance in metal units) :ulb,l
+
+:ule
+
+[Examples:]
+
+pair_style spin/exchange 4.0
+pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885
+pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965 :pre
+
+[Description:]
+
+Style {spin/exchange} computes the exchange interaction between
+pairs of magnetic spins:
+
+:c,image(Eqs/pair_spin_exchange_interaction.jpg)
+
+where si and sj are two neighboring magnetic spins of two particles,
+rij = ri - rj is the inter-atomic distance between the two particles,
+and J(rij) is a function defining the intensity and the sign of the exchange
+interaction.
+
+This function is defined as:
+
+:c,image(Eqs/pair_spin_exchange_function.jpg)
+
+where a, b and d are the three constant coefficients defined in the associated
+"pair_coeff" command.
+
+The coefficients a, b, and d need to be fitted so that the function above matches with
+the value of the exchange interaction for the N neighbor shells taken into account.
+
+Examples and more explanations about this function and its parametrization are reported
+in "(Tranchida)"_#Tranchida3.
+
+From this exchange interaction, each spin i will be submitted
+to a magnetic torque omega, and its associated atom can be submitted to a
+force F for spin-lattice calculations (see "fix_nve_spin"_fix_nve_spin.html),
+such as:
+
+:c,image(Eqs/pair_spin_exchange_forces.jpg)
+
+with h the Planck constant (in metal units).
+
+More details about the derivation of these torques/forces are reported in
+"(Tranchida)"_#Tranchida3.
+
+:line
+
+[Restrictions:]
+
+All the {pair/spin} styles are part of the SPIN package.
+These styles are only enabled if LAMMPS was built with this package, and
+if the atom_style "spin" was declared.
+See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html,
+"pair_eam"_pair_eam.html,
+
+[Default:] none
+
+:line
+
+:link(Tranchida3)
+[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
+Journal of Computational Physics, (2018).
diff --git a/doc/src/pair_spin_magelec.txt b/doc/src/pair_spin_magelec.txt
new file mode 100644
index 0000000000000000000000000000000000000000..8ba24c46af2b98102e872b16f4c423336410338a
--- /dev/null
+++ b/doc/src/pair_spin_magelec.txt
@@ -0,0 +1,73 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+pair_style spin/me command :h3
+
+[Syntax:]
+
+pair_style spin/me cutoff :pre
+
+cutoff = global cutoff pair (distance in metal units) :ulb,l
+
+:ule
+
+[Examples:]
+
+pair_style spin/me 4.5
+pair_coeff * * me 4.5 0.00109 1.0 1.0 1.0 :pre
+
+[Description:]
+
+Style {spin/me} computes a magneto-electric interaction between
+pairs of magnetic spins. According to the derivation reported in
+"(Katsura)"_#Katsura1, this interaction is defined as:
+
+:c,image(Eqs/pair_spin_me_interaction.jpg)
+
+where si and sj are neighboring magnetic spins of two particles,
+eij = (ri - rj)/|ri-rj| is the normalized separation vector between the
+two particles, and E is an electric polarization vector.
+The norm and direction of E are giving the intensity and the
+direction of a screened dielectric atomic polarization (in eV).
+
+From this magneto-electric interaction, each spin i will be submitted
+to a magnetic torque omega, and its associated atom can be submitted to a
+force F for spin-lattice calculations (see "fix_nve_spin"_fix_nve_spin.html),
+such as:
+
+:c,image(Eqs/pair_spin_me_forces.jpg)
+
+with h the Planck constant (in metal units).
+
+More details about the derivation of these torques/forces are reported in
+"(Tranchida)"_#Tranchida4.
+
+:line
+
+[Restrictions:]
+
+All the {pair/spin} styles are part of the SPIN package.
+These styles are only enabled if LAMMPS was built with this package, and
+if the atom_style "spin" was declared.
+See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html,
+"pair_spin_exchange"_pair_spin_exchange.html, "pair_eam"_pair_eam.html,
+
+[Default:] none
+
+:line
+
+:link(Katsura1)
+[(Katsura)] H. Katsura, N. Nagaosa, A.V. Balatsky. Phys. Rev. Lett., 95(5), 057205. (2005)
+
+:link(Tranchida4)
+[(Tranchida)] Tranchida, Plimpton, Thibaudeau, and Thompson,
+Journal of Computational Physics, (2018).
diff --git a/doc/src/pair_spin_neel.txt b/doc/src/pair_spin_neel.txt
new file mode 100644
index 0000000000000000000000000000000000000000..8551f8d63650f50fd355903028cefd64eb96ed4c
--- /dev/null
+++ b/doc/src/pair_spin_neel.txt
@@ -0,0 +1,81 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+pair_style spin/neel command :h3
+
+[Syntax:]
+
+pair_style spin/neel cutoff :pre
+
+cutoff = global cutoff pair (distance in metal units) :ulb,l
+
+:ule
+
+[Examples:]
+
+pair_style spin/neel 4.0
+pair_coeff * * neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
+pair_coeff 1 2 neel 4.0 0.0048 0.234 1.168 0.0 0.0 1.0 :pre
+
+[Description:]
+
+Style {spin/neel} computes the Neel pair anisotropy model
+between pairs of magnetic spins:
+
+:c,image(Eqs/pair_spin_neel_interaction.jpg)
+
+where si and sj are two neighboring magnetic spins of two particles,
+rij = ri - rj is the inter-atomic distance between the two particles,
+eij = (ri - rj)/|ri-rj| is their normalized separation vector
+and g1, q1 and q2 are three functions defining the intensity of the
+dipolar and quadrupolar contributions, with:
+
+:c,image(Eqs/pair_spin_neel_functions.jpg)
+
+With the functions g(rij) and q(rij) defined and fitted according to the same
+Bethe-Slater function used to fit the exchange interaction:
+
+:c,image(Eqs/pair_spin_exchange_function.jpg)
+
+where a, b and d are the three constant coefficients defined in the associated
+"pair_coeff" command.
+
+The coefficients a, b, and d need to be fitted so that the function above matches with
+the values of the magneto-elastic constant of the materials at stake.
+
+Examples and more explanations about this function and its parametrization are reported
+in "(Tranchida)"_#Tranchida6. More examples of parametrization will be provided in
+future work.
+
+From this DM interaction, each spin i will be submitted to a magnetic torque
+omega and its associated atom to a force F (for spin-lattice calculations only).
+
+More details about the derivation of these torques/forces are reported in
+"(Tranchida)"_#Tranchida6.
+
+:line
+
+[Restrictions:]
+
+All the {pair/spin} styles are part of the SPIN package.
+These styles are only enabled if LAMMPS was built with this package, and
+if the atom_style "spin" was declared.
+See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html,
+"pair_eam"_pair_eam.html,
+
+[Default:] none
+
+:line
+
+:link(Tranchida6)
+[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
+Journal of Computational Physics, (2018).
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index 202aaa9c0f8354ebadf7a2f24156e3fb19b02fd2..1a5e98a10964f63e7c2c3cfbf8a4faaef3967271 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -97,6 +97,10 @@ Pair Styles :h1
pair_sph_rhosum
pair_sph_taitwater
pair_sph_taitwater_morris
+ pair_spin_dmi
+ pair_spin_exchange
+ pair_spin_magelec
+ pair_spin_neel
pair_srp
pair_sw
pair_table
diff --git a/doc/src/run_style.txt b/doc/src/run_style.txt
index ba836a07dd1510b48e48ad5c8f2714bd5c6252b9..7717ede86f085b3433234ee3b9f0c95596fd5b8d 100644
--- a/doc/src/run_style.txt
+++ b/doc/src/run_style.txt
@@ -138,13 +138,19 @@ iterations of level 1 for a single iteration of level 2, N2 is the
iterations of level 2 per iteration of level 3, etc. N-1 looping
parameters must be specified.
-The "timestep"_timestep.html command sets the timestep for the
-outermost rRESPA level. Thus if the example command above for a
-4-level rRESPA had an outer timestep of 4.0 fmsec, the inner timestep
-would be 8x smaller or 0.5 fmsec. All other LAMMPS commands that
-specify number of timesteps (e.g. "neigh_modify"_neigh_modify.html
-parameters, "dump"_dump.html every N timesteps, etc) refer to the
-outermost timesteps.
+Thus with a 4-level respa setting of "2 2 2" for the 3 loop factors,
+you could choose to have bond interactions computed 8x per large
+timestep, angle interactions computed 4x, pair interactions computed
+2x, and long-range interactions once per large timestep.
+
+The "timestep"_timestep.html command sets the large timestep for the
+outermost rRESPA level. Thus if the 3 loop factors are "2 2 2" for
+4-level rRESPA, and the outer timestep is set to 4.0 fmsec, then the
+inner timestep would be 8x smaller or 0.5 fmsec. All other LAMMPS
+commands that specify number of timesteps (e.g. "thermo"_thermo.html
+for thermo output every N steps, "neigh_modify
+delay/every"_neigh_modify.html parameters, "dump"_dump.html every N
+steps, etc) refer to the outermost timesteps.
The rRESPA keywords enable you to specify at what level of the
hierarchy various forces will be computed. If not specified, the
@@ -167,11 +173,17 @@ have their force go ramped to 0.0 so the overlap with the next regime
compute forces for all pairs from 5.0 outward, with those from 5.0 to
6.0 having their value ramped in an inverse manner.
-Only some pair potentials support the use of the {inner} and {middle}
-and {outer} keywords. If not, only the {pair} keyword can be used
-with that pair style, meaning all pairwise forces are computed at the
-same rRESPA level. See the doc pages for individual pair styles for
-details.i
+Note that you can use {inner} and {outer} without using {middle} to
+split the pairwise computations into two portions instead of three.
+Unless you are using a very long pairwise cutoff, a 2-way split is
+often faster than a 3-way split, since it avoids too much duplicate
+computation of pairwise interactions near the intermediate cutoffs.
+
+Also note that only a few pair potentials support the use of the
+{inner} and {middle} and {outer} keywords. If not, only the {pair}
+keyword can be used with that pair style, meaning all pairwise forces
+are computed at the same rRESPA level. See the doc pages for
+individual pair styles for details.
Another option for using pair potentials with rRESPA is with the
{hybrid} keyword, which requires the use of the "pair_style hybrid or
@@ -238,12 +250,24 @@ roughly a 1.5 fold speedup over the {verlet} style with SHAKE and a
For non-biomolecular simulations, the {respa} style can be
advantageous if there is a clear separation of time scales - fast and
-slow modes in the simulation. Even a LJ system can benefit from
-rRESPA if the interactions are divided by the inner, middle and outer
-keywords. A 2-fold or more speedup can be obtained while maintaining
-good energy conservation. In real units, for a pure LJ fluid at
-liquid density, with a sigma of 3.0 angstroms, and epsilon of 0.1
-Kcal/mol, the following settings seem to work well:
+slow modes in the simulation. For example, a system of slowly-moving
+charged polymer chains could be setup as follows:
+
+timestep 4.0
+run_style respa 2 8 :pre
+
+This is two-level rRESPA with an 8x difference between the short and
+long timesteps. The bonds, angles, dihedrals will be computed every
+0.5 fs (assuming real units), while the pair and kspace interactions
+will be computed once every 4 fs. These are the default settings for
+each kind of interaction, so no additional keywords are necessary.
+
+Even a LJ system can benefit from rRESPA if the interactions are
+divided by the inner, middle and outer keywords. A 2-fold or more
+speedup can be obtained while maintaining good energy conservation.
+In real units, for a pure LJ fluid at liquid density, with a sigma of
+3.0 angstroms, and epsilon of 0.1 Kcal/mol, the following settings
+seem to work well:
timestep 36.0
run_style respa 3 3 4 inner 1 3.0 4.0 middle 2 6.0 7.0 outer 3 :pre
@@ -271,9 +295,9 @@ more instructions on how to use the accelerated styles effectively.
[Restrictions:]
The {verlet/split} style can only be used if LAMMPS was built with the
-REPLICA package. Correspondingly the {respa/omp} style is available only
-if the USER-OMP package was included. See the "Making LAMMPS"_Section_start.html#start_3
-section for more info on packages.
+REPLICA package. Correspondingly the {respa/omp} style is available
+only if the USER-OMP package was included. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info on packages.
Whenever using rRESPA, the user should experiment with trade-offs in
speed and accuracy for their system, and verify that they are
@@ -287,6 +311,17 @@ conserving energy to adequate precision.
run_style verlet :pre
+For run_style respa, the default assignment of interactions
+to rRESPA levels is as follows:
+
+bond forces = level 1 (innermost loop)
+angle forces = same level as bond forces
+dihedral forces = same level as angle forces
+improper forces = same level as dihedral forces
+pair forces = leven N (outermost level)
+kspace forces = same level as pair forces
+inner, middle, outer forces = no default :ul
+
:line
:link(Tuckerman3)
diff --git a/doc/src/set.txt b/doc/src/set.txt
index 4757d1c5758f9ed027a9932c07452ddcc2567f95..d2235d5c32bc03426c8f7c584c10c5fc2b6a7f1c 100644
--- a/doc/src/set.txt
+++ b/doc/src/set.txt
@@ -17,6 +17,7 @@ ID = atom ID range or type range or mol ID range or group ID or region ID :l
one or more keyword/value pairs may be appended :l
keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \
{charge} or {dipole} or {dipole/random} or {quat} or \
+ {spin} or {spin/random} or {quat} or \
{quat/random} or {diameter} or {shape} or \
{length} or {tri} or {theta} or {theta/random} or \
{angmom} or {omega} or \
@@ -35,6 +36,8 @@ keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \
value can be an atom-style variable (see below)
{x},{y},{z} value = atom coordinate (distance units)
value can be an atom-style variable (see below)
+ {vx},{vy},{vz} value = atom velocity (velocity units)
+ value can be an atom-style variable (see below)
{charge} value = atomic charge (charge units)
value can be an atom-style variable (see below)
{dipole} values = x y z
@@ -43,6 +46,13 @@ keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \
{dipole/random} value = seed Dlen
seed = random # seed (positive integer) for dipole moment orientations
Dlen = magnitude of dipole moment (dipole units)
+ {spin} values = g x y z
+ g = magnitude of magnetic spin vector (in Bohr magneton's unit)
+ x,y,z = orientation of magnetic spin vector
+ any of x,y,z can be an atom-style variable (see below)
+ {spin/random} value = seed Dlen
+ seed = random # seed (positive integer) for magnetic spin orientations
+ Dlen = magnitude of magnetic spin vector (in Bohr magneton's unit)
{quat} values = a b c theta
a,b,c = unit vector to rotate particle around via right-hand rule
theta = rotation angle (degrees)
@@ -119,6 +129,7 @@ set type 3 charge 0.5
set type 1*3 charge 0.5
set atom * charge v_atomfile
set atom 100*200 x 0.5 y 1.0
+set atom 100 vx 0.0 vy 0.0 vz -1.0
set atom 1492 type 3 :pre
[Description:]
@@ -217,7 +228,8 @@ IDs.
Keywords {x}, {y}, {z}, and {charge} set the coordinates or charge of
all selected atoms. For {charge}, the "atom style"_atom_style.html
-being used must support the use of atomic charge.
+being used must support the use of atomic charge. Keywords {vx}, {vy},
+and {vz} set the velocities of all selected atoms.
Keyword {dipole} uses the specified x,y,z values as components of a
vector to set as the orientation of the dipole moment vectors of the
@@ -232,6 +244,15 @@ the orientation of a particular atom is the same, regardless of how
many processors are being used. This keyword does not allow use of an
atom-style variable.
+Keyword {spin} uses the specified g value to set the magnitude of the
+magnetic spin vectors, and the x,y,z values as components of a vector
+to set as the orientation of the magnetic spin vectors of the selected
+atoms.
+
+Keyword {spin/random} randomizes the orientation of the magnetic spin
+vectors for the selected atoms and sets the magnitude of each to the
+specified {Dlen} value.
+
Keyword {quat} uses the specified values to create a quaternion
(4-vector) that represents the orientation of the selected atoms. The
particles must define a quaternion for their orientation
diff --git a/doc/utils/txt2html/txt2html b/doc/utils/txt2html/txt2html
new file mode 100755
index 0000000000000000000000000000000000000000..023631eac1b472cdcaf4e8c4757c72c386446ecf
Binary files /dev/null and b/doc/utils/txt2html/txt2html differ
diff --git a/examples/SPIN/README b/examples/SPIN/README
new file mode 100644
index 0000000000000000000000000000000000000000..5ad252e7f2c71ee1d0232ec1f67f4ee39a91f612
--- /dev/null
+++ b/examples/SPIN/README
@@ -0,0 +1,20 @@
+This directory contains examples and applications of the SPIN package
+=====================================================================
+
+- the iron, cobalt_hcp, cobalt_fcc and nickel directories provide
+examples of spin-lattice calculations.
+
+- the bfo repository provides an example of spin dynamics calculation
+performed on a fixed lattice, and applied to the multiferroic
+material bismuth-oxide.
+
+- the read_restart directory provides examples allowing to write or
+read data files, and restart magneto-mechanical simulations.
+
+- vizualization of the dump files can be achieved using Ovito or
+VMD. See the vmd repository for help vizualizing results with VMD.
+
+** Note, the aim of this repository is mainly to provide users with
+examples. Better values and tuning of the magnetic and mechanical
+interactions can be achieved for more accurate materials
+simulations. **
diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo
new file mode 100644
index 0000000000000000000000000000000000000000..2442b12b72294d2b138831565a868a65c5395af5
--- /dev/null
+++ b/examples/SPIN/bfo/in.spin.bfo
@@ -0,0 +1,53 @@
+# layer sc iron atoms (in the [001] plane) in bismuth oxide
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p f
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice sc 3.96
+region box block 0.0 34.0 0.0 34.0 0.0 5.0
+create_box 1 box
+create_atoms 1 box
+
+# setting mass, mag. moments, and interactions for bfo
+
+mass 1 1.0
+
+set group all spin/random 11 2.50
+
+pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
+pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
+pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.1 21
+fix 3 all nve/spin lattice no
+
+timestep 0.0002
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_emag temp etotal
+thermo 50
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 5000
diff --git a/examples/SPIN/bfo/log.11May18.spin.bfo.g++.1 b/examples/SPIN/bfo/log.11May18.spin.bfo.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..8e9eb82d1fe23962eb6110ea22c17319f406792e
--- /dev/null
+++ b/examples/SPIN/bfo/log.11May18.spin.bfo.g++.1
@@ -0,0 +1,212 @@
+LAMMPS (11 May 2018)
+# layer sc iron atoms (in the [001] plane) in bismuth oxide
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p f
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice sc 3.96
+Lattice spacing in x,y,z = 3.96 3.96 3.96
+region box block 0.0 34.0 0.0 34.0 0.0 5.0
+create_box 1 box
+Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
+ 1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 5780 atoms
+ Time spent = 0.0013566 secs
+
+# setting mass, mag. moments, and interactions for bfo
+
+mass 1 1.0
+
+set group all spin/random 11 2.50
+ 5780 settings made for spin/random
+
+pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
+pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
+pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.1 21
+fix 3 all nve/spin lattice no
+
+timestep 0.0002
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_emag temp etotal
+thermo 50
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 5000
+Neighbor list info ...
+ update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 6.1
+ ghost atom cutoff = 6.1
+ binsize = 3.05, bins = 45 45 7
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+ (2) pair spin/magelec, perpetual, copy from (1)
+ attributes: full, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.272 | 7.272 | 7.272 Mbytes
+Step Time v_magnorm v_emag Temp TotEng
+ 0 0 0.010071723 -0.13298298 0 -0.12034311
+ 50 0.01 0.0098643821 -1.3898985 0 -1.3772103
+ 100 0.02 0.0096526211 -2.6381677 0 -2.6254222
+ 150 0.03 0.0094342235 -3.8784006 0 -3.8656019
+ 200 0.04 0.0092074832 -5.111441 0 -5.0986001
+ 250 0.05 0.0089713115 -6.3380611 0 -6.3251904
+ 300 0.06 0.0087256081 -7.5587787 0 -7.5458894
+ 350 0.07 0.0084715548 -8.7738491 0 -8.7609521
+ 400 0.08 0.008211486 -9.9833855 0 -9.9704932
+ 450 0.09 0.0079483243 -11.18751 0 -11.174637
+ 500 0.1 0.0076849713 -12.386462 0 -12.37362
+ 550 0.11 0.007424064 -13.580633 0 -13.567832
+ 600 0.12 0.0071680699 -14.770519 0 -14.757759
+ 650 0.13 0.0069192726 -15.956579 0 -15.943853
+ 700 0.14 0.0066793495 -17.139049 0 -17.126343
+ 750 0.15 0.0064488038 -18.317803 0 -18.305099
+ 800 0.16 0.0062267571 -19.492336 0 -19.479616
+ 850 0.17 0.0060112235 -20.661925 0 -20.649176
+ 900 0.18 0.0057995251 -21.825931 0 -21.813141
+ 950 0.19 0.0055886511 -22.98413 0 -22.971297
+ 1000 0.2 0.0053757923 -24.136967 0 -24.124095
+ 1050 0.21 0.0051592263 -25.285621 0 -25.272717
+ 1100 0.22 0.0049391661 -26.431928 0 -26.419004
+ 1150 0.23 0.0047179149 -27.578212 0 -27.565281
+ 1200 0.24 0.0044991004 -28.727051 0 -28.714128
+ 1250 0.25 0.0042864034 -29.880967 0 -29.868062
+ 1300 0.26 0.0040824475 -31.042054 0 -31.029173
+ 1350 0.27 0.0038883007 -32.21165 0 -32.198795
+ 1400 0.28 0.0037036595 -33.390159 0 -33.377326
+ 1450 0.29 0.0035274815 -34.577121 0 -34.564302
+ 1500 0.3 0.0033587207 -35.771483 0 -35.758672
+ 1550 0.31 0.0031969501 -36.971996 0 -36.95919
+ 1600 0.32 0.0030429081 -38.177601 0 -38.164801
+ 1650 0.33 0.0028989804 -39.387757 0 -39.374962
+ 1700 0.34 0.0027692024 -40.602665 0 -40.589873
+ 1750 0.35 0.0026581403 -41.823341 0 -41.81054
+ 1800 0.36 0.0025686991 -43.05145 0 -43.038628
+ 1850 0.37 0.002500124 -44.288966 0 -44.276111
+ 1900 0.38 0.0024477804 -45.537752 0 -45.52486
+ 1950 0.39 0.0024050049 -46.799255 0 -46.786336
+ 2000 0.4 0.0023657031 -48.074388 0 -48.061466
+ 2050 0.41 0.0023260844 -49.363587 0 -49.350695
+ 2100 0.42 0.0022848329 -50.666866 0 -50.654039
+ 2150 0.43 0.0022419759 -51.983781 0 -51.971055
+ 2200 0.44 0.0021972506 -53.31336 0 -53.300764
+ 2250 0.45 0.0021488322 -54.654121 0 -54.641676
+ 2300 0.46 0.0020929483 -56.004207 0 -55.991918
+ 2350 0.47 0.0020244601 -57.361586 0 -57.349442
+ 2400 0.48 0.001938225 -58.72428 0 -58.712247
+ 2450 0.49 0.0018309419 -60.09064 0 -60.078671
+ 2500 0.5 0.0017030436 -61.459658 0 -61.447705
+ 2550 0.51 0.0015599449 -62.831213 0 -62.819237
+ 2600 0.52 0.0014117554 -64.206088 0 -64.194074
+ 2650 0.53 0.0012709942 -65.585701 0 -65.573657
+ 2700 0.54 0.0011490452 -66.971565 0 -66.959515
+ 2750 0.55 0.001053009 -68.364663 0 -68.352635
+ 2800 0.56 0.00098415327 -69.765002 0 -69.753017
+ 2850 0.57 0.00093809306 -71.171532 0 -71.159598
+ 2900 0.58 0.00090656933 -72.58234 0 -72.570459
+ 2950 0.59 0.00088069677 -73.994931 0 -73.983099
+ 3000 0.6 0.00085472643 -75.406507 0 -75.39472
+ 3050 0.61 0.00082842902 -76.814319 0 -76.802575
+ 3100 0.62 0.00080642618 -78.216074 0 -78.204373
+ 3150 0.63 0.00079463972 -79.610246 0 -79.598589
+ 3200 0.64 0.0007962304 -80.996103 0 -80.984494
+ 3250 0.65 0.00080980411 -82.37346 0 -82.361903
+ 3300 0.66 0.00083070982 -83.742356 0 -83.730855
+ 3350 0.67 0.00085389185 -85.102808 0 -85.091374
+ 3400 0.68 0.00087624091 -86.454619 0 -86.443259
+ 3450 0.69 0.00089741986 -87.797089 0 -87.785814
+ 3500 0.7 0.00091910796 -89.12875 0 -89.117567
+ 3550 0.71 0.00094318459 -90.447312 0 -90.436232
+ 3600 0.72 0.00096989367 -91.750008 0 -91.739046
+ 3650 0.73 0.00099713096 -93.034224 0 -93.023402
+ 3700 0.74 0.0010212995 -94.298186 0 -94.287529
+ 3750 0.75 0.0010391164 -95.5414 0 -95.530926
+ 3800 0.76 0.0010491462 -96.764626 0 -96.754338
+ 3850 0.77 0.0010521238 -97.969346 0 -97.95923
+ 3900 0.78 0.0010500324 -99.156875 0 -99.146899
+ 3950 0.79 0.0010447043 -100.32743 0 -100.31756
+ 4000 0.8 0.0010368986 -101.4796 0 -101.46978
+ 4050 0.81 0.0010263632 -102.61044 0 -102.60064
+ 4100 0.82 0.0010126933 -103.71619 0 -103.70639
+ 4150 0.83 0.00099631895 -104.79338 0 -104.78358
+ 4200 0.84 0.0009789075 -105.8398 0 -105.82998
+ 4250 0.85 0.00096287608 -106.85496 0 -106.84515
+ 4300 0.86 0.00095034023 -107.84011 0 -107.83029
+ 4350 0.87 0.00094219078 -108.7976 0 -108.78778
+ 4400 0.88 0.00093779428 -109.73016 0 -109.72031
+ 4450 0.89 0.0009354459 -110.63996 0 -110.63008
+ 4500 0.9 0.00093342614 -111.52805 0 -111.51812
+ 4550 0.91 0.0009311077 -112.39417 0 -112.38416
+ 4600 0.92 0.00092926689 -113.23706 0 -113.22697
+ 4650 0.93 0.00092921566 -114.05512 0 -114.04495
+ 4700 0.94 0.00093142598 -114.84701 0 -114.83675
+ 4750 0.95 0.00093479851 -115.61197 0 -115.60164
+ 4800 0.96 0.0009369799 -116.3499 0 -116.33951
+ 4850 0.97 0.00093516768 -117.06128 0 -117.05084
+ 4900 0.98 0.00092684411 -117.74695 0 -117.73645
+ 4950 0.99 0.00091046222 -118.40798 0 -118.39742
+ 5000 1 0.00088619957 -119.04554 0 -119.03492
+Loop time of 128.304 on 1 procs for 5000 steps with 5780 atoms
+
+Performance: 0.673 ns/day, 35.640 hours/ns, 38.970 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 24.227 | 24.227 | 24.227 | 0.0 | 18.88
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.081048 | 0.081048 | 0.081048 | 0.0 | 0.06
+Output | 39.796 | 39.796 | 39.796 | 0.0 | 31.02
+Modify | 64.112 | 64.112 | 64.112 | 0.0 | 49.97
+Other | | 0.08788 | | | 0.07
+
+Nlocal: 5780 ave 5780 max 5780 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 1065 ave 1065 max 1065 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 92480 ave 92480 max 92480 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 92480
+Ave neighs/atom = 16
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:02:08
diff --git a/examples/SPIN/bfo/log.11May18.spin.bfo.g++.4 b/examples/SPIN/bfo/log.11May18.spin.bfo.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..c0f96b81954d032ece3935718bf95099e22c643e
--- /dev/null
+++ b/examples/SPIN/bfo/log.11May18.spin.bfo.g++.4
@@ -0,0 +1,212 @@
+LAMMPS (11 May 2018)
+# layer sc iron atoms (in the [001] plane) in bismuth oxide
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p f
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice sc 3.96
+Lattice spacing in x,y,z = 3.96 3.96 3.96
+region box block 0.0 34.0 0.0 34.0 0.0 5.0
+create_box 1 box
+Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
+ 2 by 2 by 1 MPI processor grid
+create_atoms 1 box
+Created 5780 atoms
+ Time spent = 0.000355959 secs
+
+# setting mass, mag. moments, and interactions for bfo
+
+mass 1 1.0
+
+set group all spin/random 11 2.50
+ 5780 settings made for spin/random
+
+pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
+pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
+pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.1 21
+fix 3 all nve/spin lattice no
+
+timestep 0.0002
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_emag temp etotal
+thermo 50
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 5000
+Neighbor list info ...
+ update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 6.1
+ ghost atom cutoff = 6.1
+ binsize = 3.05, bins = 45 45 7
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+ (2) pair spin/magelec, perpetual, copy from (1)
+ attributes: full, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 6.862 | 6.862 | 6.862 Mbytes
+Step Time v_magnorm v_emag Temp TotEng
+ 0 0 0.010071723 -0.13298298 0 -0.12034311
+ 50 0.01 0.0098643821 -1.3898985 0 -1.3772103
+ 100 0.02 0.009652621 -2.6381677 0 -2.6254222
+ 150 0.03 0.0094342234 -3.8784007 0 -3.8656019
+ 200 0.04 0.009207483 -5.1114411 0 -5.0986001
+ 250 0.05 0.0089713114 -6.3380611 0 -6.3251904
+ 300 0.06 0.0087256079 -7.5587787 0 -7.5458894
+ 350 0.07 0.0084715546 -8.7738491 0 -8.7609521
+ 400 0.08 0.0082114858 -9.9833855 0 -9.9704932
+ 450 0.09 0.0079483242 -11.18751 0 -11.174637
+ 500 0.1 0.0076849711 -12.386462 0 -12.37362
+ 550 0.11 0.0074240638 -13.580633 0 -13.567832
+ 600 0.12 0.0071680697 -14.770519 0 -14.757759
+ 650 0.13 0.0069192724 -15.956579 0 -15.943853
+ 700 0.14 0.0066793493 -17.139049 0 -17.126343
+ 750 0.15 0.0064488035 -18.317803 0 -18.305099
+ 800 0.16 0.0062267569 -19.492336 0 -19.479616
+ 850 0.17 0.0060112233 -20.661925 0 -20.649176
+ 900 0.18 0.005799525 -21.825931 0 -21.813141
+ 950 0.19 0.0055886511 -22.98413 0 -22.971297
+ 1000 0.2 0.0053757923 -24.136967 0 -24.124095
+ 1050 0.21 0.0051592265 -25.285621 0 -25.272717
+ 1100 0.22 0.0049391664 -26.431928 0 -26.419004
+ 1150 0.23 0.0047179153 -27.578212 0 -27.565281
+ 1200 0.24 0.0044991009 -28.727051 0 -28.714128
+ 1250 0.25 0.0042864039 -29.880967 0 -29.868062
+ 1300 0.26 0.004082448 -31.042054 0 -31.029174
+ 1350 0.27 0.0038883012 -32.21165 0 -32.198795
+ 1400 0.28 0.0037036599 -33.390159 0 -33.377326
+ 1450 0.29 0.0035274817 -34.577121 0 -34.564302
+ 1500 0.3 0.0033587208 -35.771483 0 -35.758672
+ 1550 0.31 0.0031969501 -36.971996 0 -36.95919
+ 1600 0.32 0.0030429079 -38.177601 0 -38.164801
+ 1650 0.33 0.0028989801 -39.387757 0 -39.374962
+ 1700 0.34 0.0027692022 -40.602666 0 -40.589873
+ 1750 0.35 0.0026581401 -41.823341 0 -41.81054
+ 1800 0.36 0.002568699 -43.05145 0 -43.038628
+ 1850 0.37 0.0025001242 -44.288966 0 -44.276111
+ 1900 0.38 0.0024477808 -45.537752 0 -45.52486
+ 1950 0.39 0.0024050056 -46.799255 0 -46.786336
+ 2000 0.4 0.002365704 -48.074388 0 -48.061466
+ 2050 0.41 0.0023260854 -49.363587 0 -49.350695
+ 2100 0.42 0.002284834 -50.666866 0 -50.654039
+ 2150 0.43 0.0022419771 -51.983781 0 -51.971055
+ 2200 0.44 0.0021972518 -53.31336 0 -53.300764
+ 2250 0.45 0.0021488333 -54.654121 0 -54.641676
+ 2300 0.46 0.0020929494 -56.004207 0 -55.991918
+ 2350 0.47 0.0020244612 -57.361586 0 -57.349441
+ 2400 0.48 0.0019382262 -58.72428 0 -58.712247
+ 2450 0.49 0.001830943 -60.090639 0 -60.078671
+ 2500 0.5 0.0017030446 -61.459658 0 -61.447704
+ 2550 0.51 0.0015599459 -62.831213 0 -62.819237
+ 2600 0.52 0.0014117562 -64.206088 0 -64.194074
+ 2650 0.53 0.001270995 -65.5857 0 -65.573657
+ 2700 0.54 0.001149046 -66.971565 0 -66.959515
+ 2750 0.55 0.0010530098 -68.364663 0 -68.352635
+ 2800 0.56 0.00098415418 -69.765002 0 -69.753017
+ 2850 0.57 0.00093809402 -71.171532 0 -71.159598
+ 2900 0.58 0.00090657031 -72.58234 0 -72.570459
+ 2950 0.59 0.00088069773 -73.994931 0 -73.983099
+ 3000 0.6 0.00085472731 -75.406507 0 -75.39472
+ 3050 0.61 0.00082842975 -76.814319 0 -76.802575
+ 3100 0.62 0.00080642669 -78.216074 0 -78.204373
+ 3150 0.63 0.00079464 -79.610246 0 -79.59859
+ 3200 0.64 0.00079623049 -80.996103 0 -80.984494
+ 3250 0.65 0.00080980416 -82.373461 0 -82.361903
+ 3300 0.66 0.00083070997 -83.742356 0 -83.730856
+ 3350 0.67 0.00085389223 -85.102809 0 -85.091374
+ 3400 0.68 0.00087624159 -86.454619 0 -86.44326
+ 3450 0.69 0.00089742086 -87.79709 0 -87.785815
+ 3500 0.7 0.00091910931 -89.12875 0 -89.117568
+ 3550 0.71 0.00094318635 -90.447312 0 -90.436233
+ 3600 0.72 0.00096989594 -91.750008 0 -91.739047
+ 3650 0.73 0.00099713386 -93.034224 0 -93.023403
+ 3700 0.74 0.0010213031 -94.298186 0 -94.287529
+ 3750 0.75 0.0010391209 -95.541401 0 -95.530926
+ 3800 0.76 0.0010491514 -96.764626 0 -96.754339
+ 3850 0.77 0.0010521296 -97.969347 0 -97.959231
+ 3900 0.78 0.0010500386 -99.156876 0 -99.146899
+ 3950 0.79 0.0010447106 -100.32743 0 -100.31756
+ 4000 0.8 0.0010369046 -101.4796 0 -101.46978
+ 4050 0.81 0.0010263688 -102.61044 0 -102.60064
+ 4100 0.82 0.0010126985 -103.71619 0 -103.70639
+ 4150 0.83 0.00099632366 -104.79338 0 -104.78358
+ 4200 0.84 0.00097891183 -105.8398 0 -105.82998
+ 4250 0.85 0.00096288003 -106.85496 0 -106.84515
+ 4300 0.86 0.00095034371 -107.84011 0 -107.83029
+ 4350 0.87 0.00094219371 -108.7976 0 -108.78778
+ 4400 0.88 0.00093779663 -109.73016 0 -109.72031
+ 4450 0.89 0.00093544766 -110.63996 0 -110.63008
+ 4500 0.9 0.00093342739 -111.52805 0 -111.51812
+ 4550 0.91 0.00093110855 -112.39417 0 -112.38416
+ 4600 0.92 0.00092926746 -113.23706 0 -113.22697
+ 4650 0.93 0.00092921608 -114.05512 0 -114.04495
+ 4700 0.94 0.0009314263 -114.84701 0 -114.83675
+ 4750 0.95 0.0009347987 -115.61197 0 -115.60164
+ 4800 0.96 0.00093697985 -116.3499 0 -116.33951
+ 4850 0.97 0.00093516726 -117.06128 0 -117.05084
+ 4900 0.98 0.00092684316 -117.74695 0 -117.73645
+ 4950 0.99 0.00091046061 -118.40798 0 -118.39742
+ 5000 1 0.00088619727 -119.04554 0 -119.03492
+Loop time of 37.142 on 4 procs for 5000 steps with 5780 atoms
+
+Performance: 2.326 ns/day, 10.317 hours/ns, 134.619 timesteps/s
+98.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 6.2804 | 6.3487 | 6.4569 | 2.7 | 17.09
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.15385 | 0.27957 | 0.36215 | 14.6 | 0.75
+Output | 10.573 | 10.784 | 10.994 | 4.8 | 29.03
+Modify | 19.48 | 19.707 | 19.925 | 3.7 | 53.06
+Other | | 0.02255 | | | 0.06
+
+Nlocal: 1445 ave 1445 max 1445 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 555 ave 555 max 555 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 23120 ave 23120 max 23120 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 92480
+Ave neighs/atom = 16
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:37
diff --git a/examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy
new file mode 100644
index 0000000000000000000000000000000000000000..3af058baf721c59a57e61971e1211bee9a8e9305
--- /dev/null
+++ b/examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy
@@ -0,0 +1,6006 @@
+Cobalt EAM potential: G. P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press)
+Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated.
+Created on Wed Sep 26 17:29:54 2012
+1 Co
+10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00
+27 5.893320000000000e+01 2.507000000000000e+00 hcp
+ -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02
+ -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02
+ -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02
+ -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02
+ -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02
+ -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02
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+ 7.769194298227330e-06 7.551417507621627e-06 7.338224987041431e-06 7.129552955942858e-06 6.925337997222138e-06
+ 6.725516977155444e-06 6.530027335862672e-06 6.338807194551445e-06 6.151794769434223e-06 5.968928615355085e-06
+ 5.790147878391894e-06 5.615392155261267e-06 5.444601365246586e-06 5.277715758699128e-06 5.114676291438329e-06
+ 4.955424365336747e-06 4.799901525655197e-06 4.648049820836300e-06 4.499811793985402e-06 4.355130438087899e-06
+ 4.213949069835453e-06 4.076211399540344e-06 3.941861865039729e-06 3.810845196499976e-06 3.683106361660463e-06
+ 3.558590910585118e-06 3.437244835818923e-06 3.319014541070219e-06 3.203846795533912e-06 3.091688852089737e-06
+ 2.982488579295818e-06 2.876194109656037e-06 2.772753925582794e-06 2.672117063800105e-06 2.574233014808049e-06
+ 2.479051643033932e-06 2.386523210361943e-06 2.296598552297165e-06 2.209228971591383e-06 2.124366069775506e-06
+ 2.041961906232304e-06 1.961969019732135e-06 1.884340423438541e-06 1.809029507182080e-06 1.735990071613592e-06
+ 1.665176534356502e-06 1.596543687803830e-06 1.530046658503296e-06 1.465641105678908e-06 1.403283128309336e-06
+ 1.342929271825179e-06 1.284536503035511e-06 1.228062233226246e-06 1.173464436795038e-06 1.120701460082181e-06
+ 1.069732028902882e-06 1.020515399241352e-06 9.730112822753146e-07 9.271798002921477e-07 8.829815278752155e-07
+ 8.403775374680640e-07 7.993293716485992e-07 7.597989809176624e-07 7.217487560416926e-07 6.851415619710593e-07
+ 6.499407524191172e-07 6.161100929136179e-07 5.836137918783888e-07 5.524166028233452e-07 5.224836968385216e-07
+ 4.937806609639881e-07 4.662735849361845e-07 4.399289991547822e-07 4.147139110260500e-07 3.905957813609555e-07
+ 3.675425084859321e-07 3.455225231396512e-07 3.245046871736890e-07 3.044582778536548e-07 2.853530928283095e-07
+ 2.671593859185241e-07 2.498478511400059e-07 2.333896726605378e-07 2.177564985206194e-07 2.029204500538344e-07
+ 1.888541210793108e-07 1.755305458522738e-07 1.629232393506973e-07 1.510062144201093e-07 1.397539174372155e-07
+ 1.291412703741045e-07 1.191437050672961e-07 1.097370923617762e-07 1.008977778162274e-07 9.260259669902208e-08
+ 8.482883141984319e-08 7.755426670738778e-08 7.075715683240311e-08 6.441620467100832e-08 5.851063608240125e-08
+ 5.302013495440350e-08 4.792483459927075e-08 4.320538955913144e-08 3.884291294265582e-08 3.481898425658018e-08
+ 3.111569527451850e-08 2.771559342817648e-08 2.460171067137196e-08 2.175758348333717e-08 1.916719757773861e-08
+ 1.681503457183268e-08 1.468607978947252e-08 1.276576812429566e-08 1.104003874048358e-08 9.495328649625366e-09
+ 8.118528715645258e-09 6.897042498203040e-09 5.818760232281117e-09 4.872032311209139e-09 4.045732447740840e-09
+ 3.329210679517489e-09 2.712284881132093e-09 2.185301687016959e-09 1.739076161987666e-09 1.364901589086205e-09
+ 1.054599065845252e-09 8.004535320102697e-10 5.952414597054672e-10 4.322622496028902e-10 3.052766304104823e-10
+ 2.085502003918036e-10 1.368642901349301e-10 8.546164059834664e-11 5.010215808832263e-11 2.705311520847365e-11
+ 1.304599438344934e-11 5.339090781311160e-12 1.692041320615927e-12 3.321208355096226e-13 6.781366937015517e-15
diff --git a/examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fcc_cobalt.dat b/examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fcc_cobalt.dat
new file mode 100644
index 0000000000000000000000000000000000000000..dce45c090dfb92ea3d9dd2c31fe925df9dc1bc01
--- /dev/null
+++ b/examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fcc_cobalt.dat
@@ -0,0 +1,5 @@
+2.503 0.01476
+3.54 0.001497
+4.33 0.001578
+5.01 -0.001224
+5.597 0.000354
diff --git a/examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fit.py b/examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fit.py
new file mode 100644
index 0000000000000000000000000000000000000000..09be6db3e4de0ed5b564fdcc460c0ba3d9efbdb2
--- /dev/null
+++ b/examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fit.py
@@ -0,0 +1,32 @@
+#Program fitting the exchange interaction
+#Model curve: Bethe-Slater function
+import numpy as np, pylab, tkinter
+import matplotlib.pyplot as plt
+from scipy.optimize import curve_fit
+from decimal import *
+
+print("Loop begin")
+
+#Definition of the Bethe-Slater function
+def func(x,a,b,c):
+ return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2)
+
+#Exchange coeff table (data to fit)
+rdata, Jdata = np.loadtxt('exchange_fcc_cobalt.dat', usecols=(0,1), unpack=True)
+plt.plot(rdata, Jdata, 'b-', label='data')
+
+#Perform the fit
+popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.]))
+plt.plot(rdata, func(rdata, *popt), 'r--', label='fit')
+
+#Print the fitted params
+print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt))
+
+#Ploting the result
+plt.xlabel('r_ij')
+pylab.xlim([0,6.5])
+plt.ylabel('J_ij')
+plt.legend()
+plt.show()
+
+print("Loop end")
diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc
new file mode 100644
index 0000000000000000000000000000000000000000..fd6833727bebf8b13f795cfdec73100f8fc8a6f2
--- /dev/null
+++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc
@@ -0,0 +1,63 @@
+# fcc cobalt in a 3d periodic box
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice fcc 3.54
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+create_atoms 1 box
+
+# setting mass, mag. moments, and interactions for fcc cobalt
+
+mass 1 58.93
+
+#set group all spin/random 31 1.72
+set group all spin 1.72 0.0 0.0 1.0
+velocity all create 100 4928459 rot yes dist gaussian
+
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix_modify 1 energy yes
+
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# compute and output options
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+thermo_style custom f_1
+
+variable magx equal c_out_mag[1]
+variable magy equal c_out_mag[2]
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
+thermo 50
+
+#compute outsp all property/atom spx spy spz sp fmx fmy fmz
+#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 1000
diff --git a/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1 b/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..d832b0001a894877a2e512db25db55f4676ac61a
--- /dev/null
+++ b/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1
@@ -0,0 +1,142 @@
+LAMMPS (11 May 2018)
+# fcc cobalt in a 3d periodic box
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice fcc 3.54
+Lattice spacing in x,y,z = 3.54 3.54 3.54
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
+ 1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 500 atoms
+ Time spent = 0.000651121 secs
+
+# setting mass, mag. moments, and interactions for fcc cobalt
+
+mass 1 58.93
+
+#set group all spin/random 31 1.72
+set group all spin 1.72 0.0 0.0 1.0
+ 500 settings made for spin
+velocity all create 100 4928459 rot yes dist gaussian
+
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix_modify 1 energy yes
+
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# compute and output options
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+thermo_style custom f_1
+
+variable magx equal c_out_mag[1]
+variable magy equal c_out_mag[2]
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
+thermo 50
+
+#compute outsp all property/atom spx spy spz sp fmx fmy fmz
+#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 1000
+Neighbor list info ...
+ update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 6.59954
+ ghost atom cutoff = 6.59954
+ binsize = 3.29977, bins = 6 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair eam/alloy, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+ (2) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.218 | 5.218 | 5.218 Mbytes
+Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
+ 0 0 0.049785486 0 0 1 -187.94116 100.00543 -2372.4636
+ 50 0.005 0.049785486 0 0 1 -187.94112 95.094679 -2372.4636
+ 100 0.01 0.049785486 0 0 1 -187.94071 81.578321 -2372.4636
+ 150 0.015 0.049785486 0 0 1 -187.93912 62.802727 -2372.4636
+ 200 0.02 0.049785486 0 0 1 -187.93551 43.35108 -2372.4636
+ 250 0.025 0.049785486 0 0 1 -187.92942 27.749821 -2372.4636
+ 300 0.03 0.049785486 0 0 1 -187.92118 19.149389 -2372.4636
+ 350 0.035 0.049785486 0 0 1 -187.91199 18.453387 -2372.4636
+ 400 0.04 0.049785486 0 0 1 -187.90364 24.249423 -2372.4636
+ 450 0.045 0.049785486 0 0 1 -187.89806 33.548008 -2372.4636
+ 500 0.05 0.049785486 0 0 1 -187.89668 42.973172 -2372.4636
+ 550 0.055 0.049785486 0 0 1 -187.9 49.902539 -2372.4636
+ 600 0.06 0.049785486 0 0 1 -187.90735 53.166772 -2372.4636
+ 650 0.065 0.049785486 0 0 1 -187.91706 53.153416 -2372.4636
+ 700 0.07 0.049785486 0 0 1 -187.92692 51.377187 -2372.4636
+ 750 0.075 0.049785486 0 0 1 -187.9348 49.725449 -2372.4636
+ 800 0.08 0.049785486 0 0 1 -187.93921 49.663576 -2372.4636
+ 850 0.085 0.049785486 0 0 1 -187.93974 51.681567 -2372.4636
+ 900 0.09 0.049785486 0 0 1 -187.937 55.166554 -2372.4636
+ 950 0.095 0.049785486 0 0 1 -187.93239 58.718232 -2372.4636
+ 1000 0.1 0.049785486 0 0 1 -187.92755 60.75567 -2372.4636
+Loop time of 4.1303 on 1 procs for 1000 steps with 500 atoms
+
+Performance: 2.092 ns/day, 11.473 hours/ns, 242.113 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 2.142 | 2.142 | 2.142 | 0.0 | 51.86
+Neigh | 0.0094573 | 0.0094573 | 0.0094573 | 0.0 | 0.23
+Comm | 0.023293 | 0.023293 | 0.023293 | 0.0 | 0.56
+Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01
+Modify | 1.9488 | 1.9488 | 1.9488 | 0.0 | 47.18
+Other | | 0.006488 | | | 0.16
+
+Nlocal: 500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 1956 ave 1956 max 1956 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 24065 ave 24065 max 24065 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 48130 ave 48130 max 48130 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 48130
+Ave neighs/atom = 96.26
+Neighbor list builds = 6
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:04
diff --git a/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4 b/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..358d7cfc7ab3c195d3056dc21fcbc358b18ac48e
--- /dev/null
+++ b/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4
@@ -0,0 +1,142 @@
+LAMMPS (11 May 2018)
+# fcc cobalt in a 3d periodic box
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice fcc 3.54
+Lattice spacing in x,y,z = 3.54 3.54 3.54
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
+ 1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 500 atoms
+ Time spent = 0.000240088 secs
+
+# setting mass, mag. moments, and interactions for fcc cobalt
+
+mass 1 58.93
+
+#set group all spin/random 31 1.72
+set group all spin 1.72 0.0 0.0 1.0
+ 500 settings made for spin
+velocity all create 100 4928459 rot yes dist gaussian
+
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix_modify 1 energy yes
+
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# compute and output options
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+thermo_style custom f_1
+
+variable magx equal c_out_mag[1]
+variable magy equal c_out_mag[2]
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
+thermo 50
+
+#compute outsp all property/atom spx spy spz sp fmx fmy fmz
+#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 1000
+Neighbor list info ...
+ update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 6.59954
+ ghost atom cutoff = 6.59954
+ binsize = 3.29977, bins = 6 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair eam/alloy, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+ (2) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.163 | 5.163 | 5.163 Mbytes
+Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
+ 0 0 0.049785486 0 0 1 -187.94116 100.00543 -2372.4636
+ 50 0.005 0.049785486 0 0 1 -187.94101 95.174807 -2372.4636
+ 100 0.01 0.049785486 0 0 1 -187.94029 81.854304 -2372.4636
+ 150 0.015 0.049785486 0 0 1 -187.93834 63.270938 -2372.4636
+ 200 0.02 0.049785486 0 0 1 -187.93446 43.867262 -2372.4636
+ 250 0.025 0.049785486 0 0 1 -187.92831 28.075261 -2372.4636
+ 300 0.03 0.049785486 0 0 1 -187.92031 19.046222 -2372.4636
+ 350 0.035 0.049785486 0 0 1 -187.91161 17.79071 -2372.4636
+ 400 0.04 0.049785486 0 0 1 -187.9039 23.079994 -2372.4636
+ 450 0.045 0.049785486 0 0 1 -187.89895 32.127316 -2372.4636
+ 500 0.05 0.049785486 0 0 1 -187.89801 41.709644 -2372.4636
+ 550 0.055 0.049785486 0 0 1 -187.90146 49.246292 -2372.4636
+ 600 0.06 0.049785486 0 0 1 -187.90859 53.465535 -2372.4636
+ 650 0.065 0.049785486 0 0 1 -187.91778 54.522857 -2372.4636
+ 700 0.07 0.049785486 0 0 1 -187.9269 53.635521 -2372.4636
+ 750 0.075 0.049785486 0 0 1 -187.93396 52.419678 -2372.4636
+ 800 0.08 0.049785486 0 0 1 -187.9376 52.176558 -2372.4636
+ 850 0.085 0.049785486 0 0 1 -187.93744 53.380592 -2372.4636
+ 900 0.09 0.049785486 0 0 1 -187.93412 55.551378 -2372.4636
+ 950 0.095 0.049785486 0 0 1 -187.92902 57.540047 -2372.4636
+ 1000 0.1 0.049785486 0 0 1 -187.92378 58.088674 -2372.4636
+Loop time of 1.71411 on 4 procs for 1000 steps with 500 atoms
+
+Performance: 5.041 ns/day, 4.761 hours/ns, 583.392 timesteps/s
+97.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.54717 | 0.57392 | 0.58784 | 2.1 | 33.48
+Neigh | 0.0023484 | 0.0025793 | 0.0026793 | 0.3 | 0.15
+Comm | 0.058548 | 0.073335 | 0.10006 | 5.9 | 4.28
+Output | 0.00042272 | 0.00079203 | 0.0018559 | 0.0 | 0.05
+Modify | 1.0577 | 1.0611 | 1.0625 | 0.2 | 61.90
+Other | | 0.00239 | | | 0.14
+
+Nlocal: 125 ave 133 max 116 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Nghost: 1099 ave 1108 max 1091 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+Neighs: 6032.5 ave 6417 max 5489 min
+Histogram: 1 0 0 0 0 0 1 1 0 1
+FullNghs: 12065 ave 13062 max 10970 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+
+Total # of neighbors = 48260
+Ave neighs/atom = 96.52
+Neighbor list builds = 6
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:01
diff --git a/examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy
new file mode 120000
index 0000000000000000000000000000000000000000..6a47c9eebef2dc333daa871fc882f2afc038bd4c
--- /dev/null
+++ b/examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy
@@ -0,0 +1 @@
+../cobalt_fcc/Co_PurjaPun_2012.eam.alloy
\ No newline at end of file
diff --git a/examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_fit.py b/examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_fit.py
new file mode 100644
index 0000000000000000000000000000000000000000..fa7dba417e94468ce01ea5225db9a00aed2205dd
--- /dev/null
+++ b/examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_fit.py
@@ -0,0 +1,32 @@
+#Program fitting the exchange interaction
+#Model curve: Bethe-Slater function
+import numpy as np, pylab, tkinter
+import matplotlib.pyplot as plt
+from scipy.optimize import curve_fit
+from decimal import *
+
+print("Loop begin")
+
+#Definition of the Bethe-Slater function
+def func(x,a,b,c):
+ return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2)
+
+#Exchange coeff table (data to fit)
+rdata, Jdata = np.loadtxt('exchange_hcp_co.dat', usecols=(0,1), unpack=True)
+plt.plot(rdata, Jdata, 'b-', label='data')
+
+#Perform the fit
+popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.]))
+plt.plot(rdata, func(rdata, *popt), 'r--', label='fit')
+
+#Print the fitted params
+print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt))
+
+#Ploting the result
+plt.xlabel('r_ij')
+pylab.xlim([0,6.5])
+plt.ylabel('J_ij')
+plt.legend()
+plt.show()
+
+print("Loop end")
diff --git a/examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_hcp_co.dat b/examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_hcp_co.dat
new file mode 100644
index 0000000000000000000000000000000000000000..0968fa3edb793657830c65c64e99656de20a8274
--- /dev/null
+++ b/examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_hcp_co.dat
@@ -0,0 +1,9 @@
+2.25569176882662 73.37931034482759
+2.3817863397548162 47.99999999999999
+2.4518388791593697 34.39080459770115
+2.507880910683012 31.816091954022987
+2.5359019264448337 28.137931034482747
+2.5779334500875657 25.011494252873554
+2.6339754816112086 19.126436781609186
+2.760070052539404 13.241379310344826
+3.5446584938704033 6.068965517241367
diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
new file mode 100644
index 0000000000000000000000000000000000000000..4a42ec419aeb1a02603d86cb748d8964b439ea06
--- /dev/null
+++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
@@ -0,0 +1,59 @@
+# hcp cobalt in a 3d periodic box
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice hcp 2.5071
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+create_atoms 1 box
+
+# setting mass, mag. moments, and interactions for hcp cobalt
+
+mass 1 58.93
+
+#set group all spin/random 31 1.72
+set group all spin 1.72 0.0 0.0 1.0
+velocity all create 100 4928459 rot yes dist gaussian
+
+#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
+
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+fix 3 all nve/spin lattice yes
+
+timestep 0.0001
+
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_emag temp etotal
+thermo 10
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 2000
diff --git a/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..4bb513de18886c91f1a4ef0fb3909e188d998489
--- /dev/null
+++ b/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1
@@ -0,0 +1,318 @@
+LAMMPS (11 May 2018)
+# hcp cobalt in a 3d periodic box
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice hcp 2.5071
+Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
+ 1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 500 atoms
+ Time spent = 0.000801802 secs
+
+# setting mass, mag. moments, and interactions for hcp cobalt
+
+mass 1 58.93
+
+#set group all spin/random 31 1.72
+set group all spin 1.72 0.0 0.0 1.0
+ 500 settings made for spin
+velocity all create 100 4928459 rot yes dist gaussian
+
+#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
+
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+fix 3 all nve/spin lattice yes
+
+timestep 0.0001
+
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_emag temp etotal
+thermo 10
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 2000
+Neighbor list info ...
+ update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 6.59954
+ ghost atom cutoff = 6.59954
+ binsize = 3.29977, bins = 4 7 7
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair eam/alloy, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+ (2) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.401 | 7.401 | 7.401 Mbytes
+Step Time v_magnorm v_emag Temp TotEng
+ 0 0 1 -187.29499 100.00543 -2375.8943
+ 10 0.001 1 -187.29714 99.845593 -2375.8943
+ 20 0.002 1 -187.30356 99.367234 -2375.8943
+ 30 0.003 1 -187.31419 98.573996 -2375.8943
+ 40 0.004 1 -187.32896 97.472027 -2375.8943
+ 50 0.005 1 -187.34772 96.069944 -2375.8943
+ 60 0.006 1 -187.37032 94.378764 -2375.8943
+ 70 0.007 1 -187.39656 92.411827 -2375.8943
+ 80 0.008 1 -187.4262 90.184697 -2375.8943
+ 90 0.009 1 -187.459 87.715037 -2375.8943
+ 100 0.01 1 -187.49466 85.022479 -2375.8943
+ 110 0.011 1 -187.53289 82.128462 -2375.8943
+ 120 0.012 1 -187.57334 79.05606 -2375.8943
+ 130 0.013 1 -187.61568 75.82979 -2375.8943
+ 140 0.014 1 -187.65953 72.475403 -2375.8943
+ 150 0.015 1 -187.70453 69.019658 -2375.8943
+ 160 0.016 1 -187.75028 65.490086 -2375.8943
+ 170 0.017 1 -187.79642 61.914735 -2375.8943
+ 180 0.018 1 -187.84254 58.321911 -2375.8943
+ 190 0.019 1 -187.88828 54.739907 -2375.8943
+ 200 0.02 1 -187.93324 51.196728 -2375.8943
+ 210 0.021 1 -187.97708 47.719812 -2375.8943
+ 220 0.022 1 -188.01947 44.335762 -2375.8943
+ 230 0.023 1 -188.06003 41.07007 -2375.8943
+ 240 0.024 1 -188.09853 37.946852 -2375.8944
+ 250 0.025 1 -188.13457 34.988599 -2375.8944
+ 260 0.026 1 -188.16795 32.215943 -2375.8944
+ 270 0.027 1 -188.19851 29.647465 -2375.8944
+ 280 0.028 1 -188.22593 27.299481 -2375.8944
+ 290 0.029 1 -188.25011 25.185896 -2375.8944
+ 300 0.03 1 -188.27095 23.318075 -2375.8945
+ 310 0.031 1 -188.2883 21.70475 -2375.8945
+ 320 0.032 1 -188.30213 20.35194 -2375.8945
+ 330 0.033 1 -188.31251 19.262946 -2375.8945
+ 340 0.034 1 -188.31928 18.438347 -2375.8945
+ 350 0.035 1 -188.32258 17.876036 -2375.8945
+ 360 0.036 1 -188.32249 17.571322 -2375.8945
+ 370 0.037 1 -188.31913 17.517032 -2375.8945
+ 380 0.038 1 -188.31264 17.703653 -2375.8945
+ 390 0.039 1 -188.30321 18.119513 -2375.8945
+ 400 0.04 1 -188.29102 18.750969 -2375.8945
+ 410 0.041 1 -188.2763 19.582631 -2375.8945
+ 420 0.042 1 -188.25929 20.597597 -2375.8945
+ 430 0.043 1 -188.24025 21.777699 -2375.8945
+ 440 0.044 1 -188.21945 23.103765 -2375.8945
+ 450 0.045 1 -188.19719 24.555878 -2375.8946
+ 460 0.046 1 -188.17368 26.113643 -2375.8946
+ 470 0.047 1 -188.1493 27.756439 -2375.8946
+ 480 0.048 1 -188.12429 29.463677 -2375.8946
+ 490 0.049 1 -188.09895 31.21504 -2375.8946
+ 500 0.05 1 -188.07354 32.990713 -2375.8946
+ 510 0.051 1 -188.04832 34.771601 -2375.8945
+ 520 0.052 1 -188.02358 36.539517 -2375.8945
+ 530 0.053 1 -187.99951 38.27736 -2375.8945
+ 540 0.054 1 -187.97636 39.969275 -2375.8945
+ 550 0.055 1 -187.95437 41.600775 -2375.8945
+ 560 0.056 1 -187.93364 43.158863 -2375.8944
+ 570 0.057 1 -187.9144 44.632119 -2375.8944
+ 580 0.058 1 -187.89669 46.010765 -2375.8944
+ 590 0.059 1 -187.88074 47.286714 -2375.8944
+ 600 0.06 1 -187.86658 48.453573 -2375.8944
+ 610 0.061 1 -187.85422 49.506668 -2375.8943
+ 620 0.062 1 -187.84377 50.443021 -2375.8943
+ 630 0.063 1 -187.8352 51.261297 -2375.8943
+ 640 0.064 1 -187.8285 51.961764 -2375.8943
+ 650 0.065 1 -187.8236 52.54622 -2375.8943
+ 660 0.066 1 -187.8205 53.017899 -2375.8943
+ 670 0.067 1 -187.81909 53.381374 -2375.8943
+ 680 0.068 1 -187.81926 53.64244 -2375.8943
+ 690 0.069 1 -187.82092 53.807997 -2375.8943
+ 700 0.07 1 -187.82391 53.885909 -2375.8943
+ 710 0.071 1 -187.82814 53.884865 -2375.8943
+ 720 0.072 1 -187.83339 53.814238 -2375.8943
+ 730 0.073 1 -187.83952 53.68392 -2375.8943
+ 740 0.074 1 -187.84635 53.504185 -2375.8943
+ 750 0.075 1 -187.85375 53.285525 -2375.8943
+ 760 0.076 1 -187.86153 53.038494 -2375.8943
+ 770 0.077 1 -187.86952 52.773567 -2375.8943
+ 780 0.078 1 -187.87758 52.500994 -2375.8943
+ 790 0.079 1 -187.88549 52.230655 -2375.8943
+ 800 0.08 1 -187.89313 51.971933 -2375.8943
+ 810 0.081 1 -187.90035 51.733593 -2375.8943
+ 820 0.082 1 -187.90702 51.523671 -2375.8943
+ 830 0.083 1 -187.91302 51.349376 -2375.8943
+ 840 0.084 1 -187.91824 51.217006 -2375.8943
+ 850 0.085 1 -187.9226 51.131875 -2375.8943
+ 860 0.086 1 -187.92602 51.098259 -2375.8943
+ 870 0.087 1 -187.92844 51.119356 -2375.8943
+ 880 0.088 1 -187.92979 51.197261 -2375.8943
+ 890 0.089 1 -187.93011 51.332955 -2375.8943
+ 900 0.09 1 -187.92937 51.526314 -2375.8943
+ 910 0.091 1 -187.92757 51.77613 -2375.8943
+ 920 0.092 1 -187.92475 52.080145 -2375.8943
+ 930 0.093 1 -187.92096 52.435106 -2375.8943
+ 940 0.094 1 -187.91624 52.836825 -2375.8943
+ 950 0.095 1 -187.91068 53.280251 -2375.8943
+ 960 0.096 1 -187.90435 53.759559 -2375.8943
+ 970 0.097 1 -187.89734 54.268246 -2375.8943
+ 980 0.098 1 -187.88981 54.799223 -2375.8943
+ 990 0.099 1 -187.88185 55.344928 -2375.8943
+ 1000 0.1 1 -187.87357 55.897438 -2375.8943
+ 1010 0.101 1 -187.86511 56.448585 -2375.8943
+ 1020 0.102 1 -187.8566 56.990069 -2375.8943
+ 1030 0.103 1 -187.84817 57.513575 -2375.8943
+ 1040 0.104 1 -187.83995 58.010887 -2375.8943
+ 1050 0.105 1 -187.83208 58.474004 -2375.8943
+ 1060 0.106 1 -187.8247 58.89524 -2375.8943
+ 1070 0.107 1 -187.81789 59.267328 -2375.8943
+ 1080 0.108 1 -187.81177 59.583518 -2375.8943
+ 1090 0.109 1 -187.80646 59.837665 -2375.8943
+ 1100 0.11 1 -187.80204 60.024306 -2375.8943
+ 1110 0.111 1 -187.79861 60.138734 -2375.8943
+ 1120 0.112 1 -187.79625 60.177056 -2375.8943
+ 1130 0.113 1 -187.79497 60.136244 -2375.8943
+ 1140 0.114 1 -187.79485 60.014176 -2375.8943
+ 1150 0.115 1 -187.7959 59.809665 -2375.8943
+ 1160 0.116 1 -187.79811 59.52248 -2375.8943
+ 1170 0.117 1 -187.80157 59.153353 -2375.8943
+ 1180 0.118 1 -187.80618 58.703971 -2375.8943
+ 1190 0.119 1 -187.81193 58.176956 -2375.8943
+ 1200 0.12 1 -187.81879 57.575849 -2375.8943
+ 1210 0.121 1 -187.82668 56.905072 -2375.8943
+ 1220 0.122 1 -187.83554 56.169878 -2375.8943
+ 1230 0.123 1 -187.84528 55.376297 -2375.8943
+ 1240 0.124 1 -187.85581 54.53107 -2375.8943
+ 1250 0.125 1 -187.86702 53.641573 -2375.8943
+ 1260 0.126 1 -187.8788 52.715739 -2375.8943
+ 1270 0.127 1 -187.89103 51.761969 -2375.8943
+ 1280 0.128 1 -187.90358 50.789036 -2375.8943
+ 1290 0.129 1 -187.91632 49.805988 -2375.8943
+ 1300 0.13 1 -187.92911 48.822045 -2375.8943
+ 1310 0.131 1 -187.94182 47.846491 -2375.8943
+ 1320 0.132 1 -187.95428 46.888574 -2375.8943
+ 1330 0.133 1 -187.96643 45.957394 -2375.8943
+ 1340 0.134 1 -187.9781 45.061794 -2375.8943
+ 1350 0.135 1 -187.9892 44.210263 -2375.8943
+ 1360 0.136 1 -187.99955 43.410832 -2375.8943
+ 1370 0.137 1 -188.00907 42.670979 -2375.8943
+ 1380 0.138 1 -188.01767 41.997547 -2375.8943
+ 1390 0.139 1 -188.02525 41.396655 -2375.8943
+ 1400 0.14 1 -188.03177 40.873631 -2375.8944
+ 1410 0.141 1 -188.03711 40.432952 -2375.8944
+ 1420 0.142 1 -188.04124 40.078172 -2375.8944
+ 1430 0.143 1 -188.04413 39.811902 -2375.8944
+ 1440 0.144 1 -188.04575 39.635775 -2375.8944
+ 1450 0.145 1 -188.04607 39.550435 -2375.8943
+ 1460 0.146 1 -188.04515 39.555512 -2375.8943
+ 1470 0.147 1 -188.04298 39.649651 -2375.8943
+ 1480 0.148 1 -188.03961 39.830523 -2375.8943
+ 1490 0.149 1 -188.03508 40.094865 -2375.8943
+ 1500 0.15 1 -188.02944 40.438519 -2375.8943
+ 1510 0.151 1 -188.02275 40.856491 -2375.8943
+ 1520 0.152 1 -188.01515 41.343019 -2375.8943
+ 1530 0.153 1 -188.00671 41.891643 -2375.8943
+ 1540 0.154 1 -187.99753 42.495295 -2375.8943
+ 1550 0.155 1 -187.98772 43.14639 -2375.8943
+ 1560 0.156 1 -187.9774 43.836918 -2375.8943
+ 1570 0.157 1 -187.9667 44.558553 -2375.8943
+ 1580 0.158 1 -187.95576 45.302751 -2375.8943
+ 1590 0.159 1 -187.94466 46.060862 -2375.8943
+ 1600 0.16 1 -187.93356 46.824226 -2375.8943
+ 1610 0.161 1 -187.92257 47.584289 -2375.8943
+ 1620 0.162 1 -187.91183 48.332703 -2375.8943
+ 1630 0.163 1 -187.90145 49.061422 -2375.8943
+ 1640 0.164 1 -187.89155 49.762798 -2375.8943
+ 1650 0.165 1 -187.88222 50.429671 -2375.8943
+ 1660 0.166 1 -187.87357 51.055445 -2375.8943
+ 1670 0.167 1 -187.86569 51.634167 -2375.8943
+ 1680 0.168 1 -187.85864 52.160588 -2375.8943
+ 1690 0.169 1 -187.85249 52.630219 -2375.8943
+ 1700 0.17 1 -187.8473 53.039377 -2375.8943
+ 1710 0.171 1 -187.84311 53.385221 -2375.8943
+ 1720 0.172 1 -187.83994 53.665778 -2375.8943
+ 1730 0.173 1 -187.83781 53.879954 -2375.8943
+ 1740 0.174 1 -187.83671 54.027539 -2375.8943
+ 1750 0.175 1 -187.83663 54.109201 -2375.8943
+ 1760 0.176 1 -187.83753 54.126472 -2375.8943
+ 1770 0.177 1 -187.83941 54.081708 -2375.8943
+ 1780 0.178 1 -187.8422 53.97806 -2375.8943
+ 1790 0.179 1 -187.84584 53.819424 -2375.8943
+ 1800 0.18 1 -187.85025 53.610389 -2375.8943
+ 1810 0.181 1 -187.85535 53.356163 -2375.8943
+ 1820 0.182 1 -187.86105 53.06251 -2375.8943
+ 1830 0.183 1 -187.86723 52.735671 -2375.8943
+ 1840 0.184 1 -187.87384 52.382262 -2375.8943
+ 1850 0.185 1 -187.88075 52.009201 -2375.8943
+ 1860 0.186 1 -187.88784 51.623613 -2375.8943
+ 1870 0.187 1 -187.89501 51.232726 -2375.8943
+ 1880 0.188 1 -187.90214 50.843782 -2375.8943
+ 1890 0.189 1 -187.90912 50.463929 -2375.8943
+ 1900 0.19 1 -187.91585 50.100133 -2375.8943
+ 1910 0.191 1 -187.92222 49.759075 -2375.8943
+ 1920 0.192 1 -187.92814 49.447064 -2375.8943
+ 1930 0.193 1 -187.93351 49.169949 -2375.8943
+ 1940 0.194 1 -187.93826 48.933036 -2375.8943
+ 1950 0.195 1 -187.94232 48.741013 -2375.8943
+ 1960 0.196 1 -187.94561 48.597888 -2375.8943
+ 1970 0.197 1 -187.94809 48.506926 -2375.8943
+ 1980 0.198 1 -187.94972 48.470605 -2375.8943
+ 1990 0.199 1 -187.95047 48.490576 -2375.8943
+ 2000 0.2 1 -187.95033 48.567643 -2375.8943
+Loop time of 10.5391 on 1 procs for 2000 steps with 500 atoms
+
+Performance: 1.640 ns/day, 14.638 hours/ns, 189.770 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 4.9958 | 4.9958 | 4.9958 | 0.0 | 47.40
+Neigh | 0.020741 | 0.020741 | 0.020741 | 0.0 | 0.20
+Comm | 0.05899 | 0.05899 | 0.05899 | 0.0 | 0.56
+Output | 1.1598 | 1.1598 | 1.1598 | 0.0 | 11.00
+Modify | 4.2885 | 4.2885 | 4.2885 | 0.0 | 40.69
+Other | | 0.01522 | | | 0.14
+
+Nlocal: 500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 2444 ave 2444 max 2444 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 27041 ave 27041 max 27041 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 54082 ave 54082 max 54082 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 54082
+Ave neighs/atom = 108.164
+Neighbor list builds = 12
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:10
diff --git a/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..4e7e6b1b976dbccb98b136c39daa3ebc0689e3b6
--- /dev/null
+++ b/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4
@@ -0,0 +1,318 @@
+LAMMPS (11 May 2018)
+# hcp cobalt in a 3d periodic box
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice hcp 2.5071
+Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
+ 1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 500 atoms
+ Time spent = 0.000241518 secs
+
+# setting mass, mag. moments, and interactions for hcp cobalt
+
+mass 1 58.93
+
+#set group all spin/random 31 1.72
+set group all spin 1.72 0.0 0.0 1.0
+ 500 settings made for spin
+velocity all create 100 4928459 rot yes dist gaussian
+
+#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
+
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+fix 3 all nve/spin lattice yes
+
+timestep 0.0001
+
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_emag temp etotal
+thermo 10
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 2000
+Neighbor list info ...
+ update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 6.59954
+ ghost atom cutoff = 6.59954
+ binsize = 3.29977, bins = 4 7 7
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair eam/alloy, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+ (2) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.313 | 7.314 | 7.314 Mbytes
+Step Time v_magnorm v_emag Temp TotEng
+ 0 0 1 -187.29499 100.00543 -2375.8943
+ 10 0.001 1 -187.29721 99.841045 -2375.8943
+ 20 0.002 1 -187.30385 99.349208 -2375.8943
+ 30 0.003 1 -187.31485 98.533905 -2375.8943
+ 40 0.004 1 -187.33011 97.401749 -2375.8943
+ 50 0.005 1 -187.34949 95.961938 -2375.8943
+ 60 0.006 1 -187.37283 94.22618 -2375.8943
+ 70 0.007 1 -187.39992 92.208606 -2375.8943
+ 80 0.008 1 -187.43051 89.92566 -2375.8943
+ 90 0.009 1 -187.46434 87.39597 -2375.8943
+ 100 0.01 1 -187.5011 84.640195 -2375.8943
+ 110 0.011 1 -187.54047 81.680862 -2375.8943
+ 120 0.012 1 -187.5821 78.542172 -2375.8943
+ 130 0.013 1 -187.62564 75.249797 -2375.8943
+ 140 0.014 1 -187.67069 71.830656 -2375.8943
+ 150 0.015 1 -187.71686 68.312673 -2375.8943
+ 160 0.016 1 -187.76377 64.724523 -2375.8943
+ 170 0.017 1 -187.81099 61.095365 -2375.8943
+ 180 0.018 1 -187.85814 57.454566 -2375.8943
+ 190 0.019 1 -187.90481 53.831412 -2375.8943
+ 200 0.02 1 -187.95061 50.254822 -2375.8943
+ 210 0.021 1 -187.99517 46.753056 -2375.8943
+ 220 0.022 1 -188.03812 43.353428 -2375.8943
+ 230 0.023 1 -188.07913 40.082023 -2375.8943
+ 240 0.024 1 -188.11787 36.963429 -2375.8943
+ 250 0.025 1 -188.15409 34.020481 -2375.8943
+ 260 0.026 1 -188.1875 31.27403 -2375.8943
+ 270 0.027 1 -188.21782 28.74271 -2375.8943
+ 280 0.028 1 -188.2449 26.44276 -2375.8943
+ 290 0.029 1 -188.26857 24.387875 -2375.8943
+ 300 0.03 1 -188.28877 22.589076 -2375.8944
+ 310 0.031 1 -188.30529 21.054615 -2375.8944
+ 320 0.032 1 -188.31814 19.789913 -2375.8944
+ 330 0.033 1 -188.3273 18.797563 -2375.8944
+ 340 0.034 1 -188.33284 18.077336 -2375.8944
+ 350 0.035 1 -188.33478 17.626237 -2375.8945
+ 360 0.036 1 -188.33319 17.438611 -2375.8945
+ 370 0.037 1 -188.32824 17.506247 -2375.8945
+ 380 0.038 1 -188.32007 17.818564 -2375.8945
+ 390 0.039 1 -188.30888 18.362769 -2375.8945
+ 400 0.04 1 -188.2949 19.124086 -2375.8945
+ 410 0.041 1 -188.27837 20.085983 -2375.8945
+ 420 0.042 1 -188.25957 21.230423 -2375.8945
+ 430 0.043 1 -188.23868 22.538112 -2375.8945
+ 440 0.044 1 -188.21604 23.988778 -2375.8945
+ 450 0.045 1 -188.19195 25.561447 -2375.8945
+ 460 0.046 1 -188.16672 27.234703 -2375.8945
+ 470 0.047 1 -188.14064 28.986964 -2375.8946
+ 480 0.048 1 -188.11402 30.796738 -2375.8946
+ 490 0.049 1 -188.08713 32.642869 -2375.8945
+ 500 0.05 1 -188.06032 34.504776 -2375.8945
+ 510 0.051 1 -188.03383 36.362662 -2375.8945
+ 520 0.052 1 -188.00793 38.197721 -2375.8945
+ 530 0.053 1 -187.98284 39.992314 -2375.8945
+ 540 0.054 1 -187.95884 41.730127 -2375.8945
+ 550 0.055 1 -187.93612 43.396298 -2375.8945
+ 560 0.056 1 -187.91489 44.97754 -2375.8945
+ 570 0.057 1 -187.89524 46.462224 -2375.8945
+ 580 0.058 1 -187.87735 47.840443 -2375.8945
+ 590 0.059 1 -187.8613 49.104064 -2375.8945
+ 600 0.06 1 -187.84719 50.246744 -2375.8945
+ 610 0.061 1 -187.83509 51.26393 -2375.8944
+ 620 0.062 1 -187.82506 52.152839 -2375.8944
+ 630 0.063 1 -187.81706 52.912413 -2375.8944
+ 640 0.064 1 -187.81109 53.543272 -2375.8944
+ 650 0.065 1 -187.80708 54.047636 -2375.8944
+ 660 0.066 1 -187.80499 54.429234 -2375.8944
+ 670 0.067 1 -187.8047 54.693202 -2375.8944
+ 680 0.068 1 -187.80613 54.845965 -2375.8944
+ 690 0.069 1 -187.80914 54.895106 -2375.8944
+ 700 0.07 1 -187.81356 54.849238 -2375.8944
+ 710 0.071 1 -187.81923 54.71786 -2375.8943
+ 720 0.072 1 -187.82608 54.511181 -2375.8943
+ 730 0.073 1 -187.83388 54.239987 -2375.8943
+ 740 0.074 1 -187.84244 53.91548 -2375.8943
+ 750 0.075 1 -187.85158 53.549112 -2375.8943
+ 760 0.076 1 -187.86112 53.152433 -2375.8943
+ 770 0.077 1 -187.87086 52.736925 -2375.8943
+ 780 0.078 1 -187.88063 52.313858 -2375.8943
+ 790 0.079 1 -187.89026 51.894138 -2375.8943
+ 800 0.08 1 -187.89958 51.488169 -2375.8943
+ 810 0.081 1 -187.90842 51.105725 -2375.8943
+ 820 0.082 1 -187.91663 50.755829 -2375.8943
+ 830 0.083 1 -187.92411 50.446651 -2375.8943
+ 840 0.084 1 -187.93071 50.185404 -2375.8943
+ 850 0.085 1 -187.93637 49.978262 -2375.8943
+ 860 0.086 1 -187.94099 49.830307 -2375.8943
+ 870 0.087 1 -187.9445 49.745473 -2375.8943
+ 880 0.088 1 -187.94685 49.726517 -2375.8943
+ 890 0.089 1 -187.94802 49.774999 -2375.8943
+ 900 0.09 1 -187.94799 49.891282 -2375.8943
+ 910 0.091 1 -187.94678 50.074549 -2375.8943
+ 920 0.092 1 -187.94441 50.322833 -2375.8943
+ 930 0.093 1 -187.94093 50.633063 -2375.8943
+ 940 0.094 1 -187.93639 51.001126 -2375.8943
+ 950 0.095 1 -187.93089 51.421938 -2375.8943
+ 960 0.096 1 -187.9245 51.889531 -2375.8943
+ 970 0.097 1 -187.91733 52.397148 -2375.8943
+ 980 0.098 1 -187.9095 52.937345 -2375.8943
+ 990 0.099 1 -187.90113 53.502108 -2375.8943
+ 1000 0.1 1 -187.89236 54.082966 -2375.8943
+ 1010 0.101 1 -187.88332 54.671115 -2375.8943
+ 1020 0.102 1 -187.87415 55.257545 -2375.8943
+ 1030 0.103 1 -187.86501 55.833162 -2375.8943
+ 1040 0.104 1 -187.85602 56.388915 -2375.8943
+ 1050 0.105 1 -187.84734 56.915918 -2375.8943
+ 1060 0.106 1 -187.83909 57.405575 -2375.8943
+ 1070 0.107 1 -187.83143 57.849686 -2375.8943
+ 1080 0.108 1 -187.82446 58.240564 -2375.8943
+ 1090 0.109 1 -187.8183 58.571132 -2375.8943
+ 1100 0.11 1 -187.81306 58.835016 -2375.8943
+ 1110 0.111 1 -187.80883 59.026633 -2375.8943
+ 1120 0.112 1 -187.8057 59.141258 -2375.8943
+ 1130 0.113 1 -187.80372 59.17509 -2375.8943
+ 1140 0.114 1 -187.80295 59.125305 -2375.8943
+ 1150 0.115 1 -187.80341 58.990092 -2375.8943
+ 1160 0.116 1 -187.80515 58.76868 -2375.8943
+ 1170 0.117 1 -187.80814 58.461352 -2375.8943
+ 1180 0.118 1 -187.81244 58.069457 -2375.8943
+ 1190 0.119 1 -187.81794 57.595377 -2375.8944
+ 1200 0.12 1 -187.82458 57.042514 -2375.8944
+ 1210 0.121 1 -187.83233 56.415256 -2375.8944
+ 1220 0.122 1 -187.84112 55.718931 -2375.8944
+ 1230 0.123 1 -187.85086 54.959744 -2375.8944
+ 1240 0.124 1 -187.86145 54.144707 -2375.8944
+ 1250 0.125 1 -187.87277 53.281562 -2375.8944
+ 1260 0.126 1 -187.88471 52.378686 -2375.8944
+ 1270 0.127 1 -187.89713 51.445 -2375.8944
+ 1280 0.128 1 -187.9099 50.489858 -2375.8944
+ 1290 0.129 1 -187.92288 49.522943 -2375.8944
+ 1300 0.13 1 -187.93591 48.554147 -2375.8944
+ 1310 0.131 1 -187.94886 47.593456 -2375.8944
+ 1320 0.132 1 -187.96157 46.650829 -2375.8944
+ 1330 0.133 1 -187.97391 45.736073 -2375.8944
+ 1340 0.134 1 -187.98573 44.858733 -2375.8944
+ 1350 0.135 1 -187.99691 44.027964 -2375.8944
+ 1360 0.136 1 -188.00731 43.252426 -2375.8944
+ 1370 0.137 1 -188.01678 42.540178 -2375.8943
+ 1380 0.138 1 -188.02529 41.898568 -2375.8943
+ 1390 0.139 1 -188.0327 41.334152 -2375.8943
+ 1400 0.14 1 -188.03894 40.852606 -2375.8943
+ 1410 0.141 1 -188.04396 40.45866 -2375.8944
+ 1420 0.142 1 -188.04768 40.156041 -2375.8944
+ 1430 0.143 1 -188.05007 39.947416 -2375.8944
+ 1440 0.144 1 -188.05107 39.834367 -2375.8944
+ 1450 0.145 1 -188.0507 39.817378 -2375.8944
+ 1460 0.146 1 -188.04898 39.895828 -2375.8944
+ 1470 0.147 1 -188.04595 40.068005 -2375.8945
+ 1480 0.148 1 -188.04164 40.331129 -2375.8945
+ 1490 0.149 1 -188.03603 40.681394 -2375.8945
+ 1500 0.15 1 -188.02929 41.114003 -2375.8945
+ 1510 0.151 1 -188.02148 41.623259 -2375.8945
+ 1520 0.152 1 -188.0127 42.20263 -2375.8945
+ 1530 0.153 1 -188.00302 42.844846 -2375.8945
+ 1540 0.154 1 -187.99255 43.541977 -2375.8945
+ 1550 0.155 1 -187.98148 44.285554 -2375.8945
+ 1560 0.156 1 -187.96989 45.066666 -2375.8945
+ 1570 0.157 1 -187.95793 45.876084 -2375.8945
+ 1580 0.158 1 -187.94574 46.704378 -2375.8945
+ 1590 0.159 1 -187.93346 47.542032 -2375.8945
+ 1600 0.16 1 -187.92122 48.379564 -2375.8945
+ 1610 0.161 1 -187.90916 49.207642 -2375.8945
+ 1620 0.162 1 -187.89742 50.0172 -2375.8945
+ 1630 0.163 1 -187.88613 50.799541 -2375.8945
+ 1640 0.164 1 -187.87536 51.546446 -2375.8944
+ 1650 0.165 1 -187.86531 52.250265 -2375.8944
+ 1660 0.166 1 -187.85604 52.904001 -2375.8944
+ 1670 0.167 1 -187.84765 53.501394 -2375.8944
+ 1680 0.168 1 -187.84021 54.036987 -2375.8944
+ 1690 0.169 1 -187.83379 54.506178 -2375.8944
+ 1700 0.17 1 -187.82846 54.905273 -2375.8944
+ 1710 0.171 1 -187.82424 55.231514 -2375.8944
+ 1720 0.172 1 -187.82117 55.483104 -2375.8944
+ 1730 0.173 1 -187.81922 55.659221 -2375.8944
+ 1740 0.174 1 -187.81843 55.760007 -2375.8944
+ 1750 0.175 1 -187.81881 55.786556 -2375.8944
+ 1760 0.176 1 -187.82029 55.740888 -2375.8944
+ 1770 0.177 1 -187.82284 55.625916 -2375.8944
+ 1780 0.178 1 -187.82639 55.445397 -2375.8944
+ 1790 0.179 1 -187.83088 55.203871 -2375.8944
+ 1800 0.18 1 -187.83623 54.906597 -2375.8944
+ 1810 0.181 1 -187.84235 54.559471 -2375.8944
+ 1820 0.182 1 -187.84913 54.168949 -2375.8944
+ 1830 0.183 1 -187.85646 53.741952 -2375.8943
+ 1840 0.184 1 -187.86424 53.28578 -2375.8943
+ 1850 0.185 1 -187.87239 52.807988 -2375.8943
+ 1860 0.186 1 -187.88077 52.3163 -2375.8943
+ 1870 0.187 1 -187.88925 51.81851 -2375.8943
+ 1880 0.188 1 -187.89772 51.322368 -2375.8943
+ 1890 0.189 1 -187.90605 50.835483 -2375.8943
+ 1900 0.19 1 -187.91415 50.365218 -2375.8943
+ 1910 0.191 1 -187.92189 49.9186 -2375.8943
+ 1920 0.192 1 -187.92917 49.502222 -2375.8943
+ 1930 0.193 1 -187.93591 49.122167 -2375.8943
+ 1940 0.194 1 -187.94198 48.783928 -2375.8943
+ 1950 0.195 1 -187.94737 48.492348 -2375.8943
+ 1960 0.196 1 -187.95199 48.25154 -2375.8943
+ 1970 0.197 1 -187.95576 48.064862 -2375.8943
+ 1980 0.198 1 -187.95866 47.934875 -2375.8943
+ 1990 0.199 1 -187.96065 47.863314 -2375.8943
+ 2000 0.2 1 -187.96171 47.851079 -2375.8943
+Loop time of 4.40076 on 4 procs for 2000 steps with 500 atoms
+
+Performance: 3.927 ns/day, 6.112 hours/ns, 454.467 timesteps/s
+96.2% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.2934 | 1.3683 | 1.432 | 4.2 | 31.09
+Neigh | 0.005039 | 0.0053418 | 0.0054908 | 0.2 | 0.12
+Comm | 0.12642 | 0.1922 | 0.26891 | 11.6 | 4.37
+Output | 0.39256 | 0.40875 | 0.43431 | 2.5 | 9.29
+Modify | 2.395 | 2.4202 | 2.4352 | 1.0 | 54.99
+Other | | 0.006007 | | | 0.14
+
+Nlocal: 125 ave 130 max 122 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+Nghost: 1324 ave 1330 max 1316 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+Neighs: 6747 ave 6959 max 6652 min
+Histogram: 2 1 0 0 0 0 0 0 0 1
+FullNghs: 13494 ave 14060 max 13186 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+
+Total # of neighbors = 53976
+Ave neighs/atom = 107.952
+Neighbor list builds = 12
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:04
diff --git a/examples/SPIN/iron/Fe_Mishin2006.eam.alloy b/examples/SPIN/iron/Fe_Mishin2006.eam.alloy
new file mode 100644
index 0000000000000000000000000000000000000000..69231bb7eeed5677009482896fe520f4445413dd
--- /dev/null
+++ b/examples/SPIN/iron/Fe_Mishin2006.eam.alloy
@@ -0,0 +1,15009 @@
+comment 1
+comment 2
+Converted by Ganga P Purja Pun using C++ code on Mon Nov 3 10:48:17 2014
+1 Fe
+5001 2.400000000000000e-03 5001 1.134673400048920e-03 5.673367000244601e+00
+26 5.584700000000000e+01 2.855300000000000e+00 BCC
+ 0.000000000000000e+00
+ -2.338738741480766e-02
+ -4.628214468925276e-02
+ -6.912258036387915e-02
+ -9.175603963501618e-02
+ -1.141497214000000e-01
+ -1.363388222824136e-01
+ -1.583226111166723e-01
+ -1.800965752913192e-01
+ -2.016645989796093e-01
+ -2.230289901000000e-01
+ -2.441907391820846e-01
+ -2.651515164004249e-01
+ -2.859130554412839e-01
+ -3.064769176965011e-01
+ -3.268446844000000e-01
+ -3.470179531091855e-01
+ -3.669982968636285e-01
+ -3.867872784635140e-01
+ -4.063864535839295e-01
+ -4.257973671999999e-01
+ -4.450215551034667e-01
+ -4.640605423684923e-01
+ -4.829158454463851e-01
+ -5.015889707095635e-01
+ -5.200814146000000e-01
+ -5.383946650297390e-01
+ -5.565301991603658e-01
+ -5.744894857268537e-01
+ -5.922739837155686e-01
+ -6.098851423000000e-01
+ -6.273244022645037e-01
+ -6.445931939756846e-01
+ -6.616929394780281e-01
+ -6.786250511352716e-01
+ -6.953909318999999e-01
+ -7.119919765952718e-01
+ -7.284295696432279e-01
+ -7.447050873484842e-01
+ -7.608198966551055e-01
+ -7.767753551999997e-01
+ -7.925728126189590e-01
+ -8.082136084644670e-01
+ -8.236990743647939e-01
+ -8.390305327768360e-01
+ -8.542092970000001e-01
+ -8.692366724924486e-01
+ -8.841139549244775e-01
+ -8.988424321942350e-01
+ -9.134233831702263e-01
+ -9.278580778000000e-01
+ -9.421477783833053e-01
+ -9.562937376266863e-01
+ -9.702972006149804e-01
+ -9.841594035897939e-01
+ -9.978815741999999e-01
+ -1.011464932626877e+00
+ -1.024910689374227e+00
+ -1.038220047492379e+00
+ -1.051394201530088e+00
+ -1.064434338000000e+00
+ -1.077341636148692e+00
+ -1.090117264995124e+00
+ -1.102762386491716e+00
+ -1.115278154872840e+00
+ -1.127665716000000e+00
+ -1.139926208397942e+00
+ -1.152060761127338e+00
+ -1.164070496370367e+00
+ -1.175956528594255e+00
+ -1.187719964000000e+00
+ -1.199361901614307e+00
+ -1.210883431375302e+00
+ -1.222285636497208e+00
+ -1.233569592577916e+00
+ -1.244736367000000e+00
+ -1.255787020138112e+00
+ -1.266722603828963e+00
+ -1.277544163022812e+00
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+ -1.636229467286454e-04
+ -1.567195750846747e-04
+ -1.500363727286114e-04
+ -1.435686485603325e-04
+ -1.373117617901810e-04
+ -1.312611200233150e-04
+ -1.254121759173047e-04
+ -1.197604333131590e-04
+ -1.143014443478538e-04
+ -1.090308067994204e-04
+ -1.039441703359566e-04
+ -9.903723276260782e-05
+ -9.430573818110019e-05
+ -8.974548326970851e-05
+ -8.535231263786576e-05
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+ -7.705084341917009e-05
+ -7.313448187442813e-05
+ -6.936907333027644e-05
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+ -3.698781859286729e-06
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+ -8.480406305106530e-08
+ -6.305553831873507e-08
+ -4.578544870958251e-08
+ -3.233089380928512e-08
+ -2.208448022054805e-08
+ -1.449165750478591e-08
+ -9.047683233008124e-09
+ -5.303766739728543e-09
+ -2.863504097386866e-09
+ -1.380623394721897e-09
+ -5.650641971230870e-10
+ -1.790372475752245e-10
+ -3.511990521548007e-11
+ -8.192061809269277e-13
+ 0.000000000000000e+00
diff --git a/examples/SPIN/iron/exchange_fit_bcc_iron/exchange_bcc_iron.dat b/examples/SPIN/iron/exchange_fit_bcc_iron/exchange_bcc_iron.dat
new file mode 100644
index 0000000000000000000000000000000000000000..58134f244466c5a60bb103b73e6f8ba61414e14b
--- /dev/null
+++ b/examples/SPIN/iron/exchange_fit_bcc_iron/exchange_bcc_iron.dat
@@ -0,0 +1,5 @@
+2.4824 0.01948336
+2.8665 0.01109
+4.0538 -0.0002176
+4.753 -0.001714
+4.965 -0.001986
diff --git a/examples/SPIN/iron/exchange_fit_bcc_iron/exchange_fit.py b/examples/SPIN/iron/exchange_fit_bcc_iron/exchange_fit.py
new file mode 100644
index 0000000000000000000000000000000000000000..ccf84fc233bbc4a29bcc01ab4d6336e00ba2ab6d
--- /dev/null
+++ b/examples/SPIN/iron/exchange_fit_bcc_iron/exchange_fit.py
@@ -0,0 +1,32 @@
+#Program fitting the exchange interaction
+#Model curve: Bethe-Slater function
+import numpy as np, pylab, tkinter
+import matplotlib.pyplot as plt
+from scipy.optimize import curve_fit
+from decimal import *
+
+print("Loop begin")
+
+#Definition of the Bethe-Slater function
+def func(x,a,b,c):
+ return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2)
+
+#Exchange coeff table (data to fit)
+rdata, Jdata = np.loadtxt('exchange_bcc_iron.dat', usecols=(0,1), unpack=True)
+plt.plot(rdata, Jdata, 'b-', label='data')
+
+#Perform the fit
+popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.]))
+plt.plot(rdata, func(rdata, *popt), 'r--', label='fit')
+
+#Print the fitted params
+print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt))
+
+#Ploting the result
+plt.xlabel('r_ij')
+pylab.xlim([0,6.5])
+plt.ylabel('J_ij')
+plt.legend()
+plt.show()
+
+print("Loop end")
diff --git a/examples/SPIN/iron/fe_dd.dat b/examples/SPIN/iron/fe_dd.dat
new file mode 100644
index 0000000000000000000000000000000000000000..a4b4c9a0d7c06a14f1a42cd33846405299e368a9
--- /dev/null
+++ b/examples/SPIN/iron/fe_dd.dat
@@ -0,0 +1,19 @@
+ 6 8
+ Optimal parameter set
+ 1 4.100199340884814 F
+ 2 1.565647547483517 F
+ 1 0.9332056681088162 T 3.000000000000000
+ 2 -1.162558782567700 T 2.866666666666670
+ 3 -0.3502026949249225 T 2.733333333333330
+ 4 0.4287820835430028 T 2.600000000000000
+ 5 4.907925057809273 T 2.400000000000000
+ 6 -5.307049068415304 T 2.300000000000000
+ 1 -0.1960674387419232 F 4.100000000000000
+ 2 0.3687525935422963 F 3.800000000000000
+ 3 -1.505333614924853 F 3.500000000000000
+ 4 4.948907078156191 T 3.200000000000000
+ 5 -4.894613262753399 T 2.900000000000000
+ 6 3.468897724782442 T 2.600000000000000
+ 7 -1.792218099820337 T 2.400000000000000
+ 8 80.22069592246987 T 2.300000000000000
+
diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron
new file mode 100644
index 0000000000000000000000000000000000000000..c2d5082cb6a27751627d72d850ed11ad8feade66
--- /dev/null
+++ b/examples/SPIN/iron/in.spin.iron
@@ -0,0 +1,56 @@
+# bcc iron in a 3d periodic box
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice bcc 2.8665
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+create_atoms 1 box
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass 1 55.845
+
+set group all spin/random 31 2.2
+velocity all create 100 4928459 rot yes dist gaussian
+
+pair_style hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# compute and output options
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal
+thermo 50
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 50000
diff --git a/examples/SPIN/iron/log.11May18.spin.iron.g++.1 b/examples/SPIN/iron/log.11May18.spin.iron.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..1b27478002833f74c99fc56572e8bc786c9f3b01
--- /dev/null
+++ b/examples/SPIN/iron/log.11May18.spin.iron.g++.1
@@ -0,0 +1,1115 @@
+LAMMPS (11 May 2018)
+# bcc iron in a 3d periodic box
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
+ 1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 250 atoms
+ Time spent = 0.000727415 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass 1 55.845
+
+set group all spin/random 31 2.2
+ 250 settings made for spin/random
+velocity all create 100 4928459 rot yes dist gaussian
+
+pair_style hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# compute and output options
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal
+thermo 50
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 50000
+Neighbor list info ...
+ update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 5.77337
+ ghost atom cutoff = 5.77337
+ binsize = 2.88668, bins = 5 5 5
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair eam/alloy, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+ (2) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes
+Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng
+ 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392
+ 50 0.005 0.076456974 9316.7659 96.663685 -0.86504718 3.1111957 -1070.7504 -1067.6392
+ 100 0.01 0.076456983 9488.3743 86.965803 -0.88035771 2.7990619 -1070.4383 -1067.6392
+ 150 0.015 0.076456973 9589.0566 72.421197 -0.8996913 2.3309324 -1069.9702 -1067.6392
+ 200 0.02 0.076456944 9415.3095 55.633188 -0.921682 1.7905973 -1069.4298 -1067.6392
+ 250 0.025 0.076456953 8878.9394 39.802206 -0.94649004 1.2810649 -1068.9203 -1067.6392
+ 300 0.03 0.076457027 8203.3388 27.882295 -0.97253854 0.8974133 -1068.5366 -1067.6392
+ 350 0.035 0.076457103 7720.309 21.776538 -0.99708692 0.70089477 -1068.3401 -1067.6392
+ 400 0.04 0.076457117 7531.0683 21.857102 -1.0190244 0.70348778 -1068.3427 -1067.6392
+ 450 0.045 0.076457072 7479.8073 26.959407 -1.0389343 0.86770942 -1068.5069 -1067.6392
+ 500 0.05 0.076457001 7461.6683 34.92521 -1.0582008 1.124095 -1068.7633 -1067.6392
+ 550 0.055 0.076456962 7396.1112 43.405912 -1.0785156 1.397053 -1069.0363 -1067.6392
+ 600 0.06 0.076456997 7121.894 50.544844 -1.102048 1.626825 -1069.2661 -1067.6392
+ 650 0.065 0.076457079 6683.4805 55.261218 -1.1296588 1.7786252 -1069.4179 -1067.6392
+ 700 0.07 0.076457136 6313.6896 57.25083 -1.1595102 1.8426624 -1069.4819 -1067.6392
+ 750 0.075 0.076457132 6199.0363 56.934336 -1.1893875 1.8324758 -1069.4717 -1067.6392
+ 800 0.08 0.076457116 6265.997 55.266343 -1.2181223 1.7787901 -1069.418 -1067.6392
+ 850 0.085 0.076457116 6326.5886 53.376453 -1.2443326 1.7179626 -1069.3572 -1067.6392
+ 900 0.09 0.076457121 6336.1261 52.279557 -1.2676425 1.6826581 -1069.3219 -1067.6392
+ 950 0.095 0.076457122 6288.4204 52.667743 -1.2902335 1.6951522 -1069.3344 -1067.6392
+ 1000 0.1 0.076457135 6122.1622 54.684094 -1.314147 1.76005 -1069.3993 -1067.6392
+ 1050 0.105 0.076457155 5830.2219 57.880399 -1.3392396 1.8629256 -1069.5022 -1067.6392
+ 1100 0.11 0.076457162 5477.4214 61.505616 -1.3662331 1.979606 -1069.6188 -1067.6392
+ 1150 0.115 0.076457195 5194.1423 64.810972 -1.3984474 2.0859914 -1069.7252 -1067.6392
+ 1200 0.12 0.076457219 5096.2484 67.147472 -1.438326 2.1611935 -1069.8004 -1067.6392
+ 1250 0.125 0.076457214 5180.7444 67.957533 -1.4822383 2.1872659 -1069.8265 -1067.6392
+ 1300 0.13 0.076457208 5332.4483 66.96652 -1.5226303 2.1553694 -1069.7946 -1067.6392
+ 1350 0.135 0.076457225 5441.1287 64.471602 -1.5553539 2.0750686 -1069.7143 -1067.6392
+ 1400 0.14 0.076457244 5466.8622 61.292592 -1.5804721 1.9727496 -1069.612 -1067.6392
+ 1450 0.145 0.07645724 5403.309 58.518161 -1.6006864 1.8834524 -1069.5227 -1067.6392
+ 1500 0.15 0.076457224 5275.2171 57.1713 -1.6196756 1.8401027 -1069.4793 -1067.6392
+ 1550 0.155 0.076457217 5122.7481 57.878063 -1.6407322 1.8628504 -1069.5021 -1067.6392
+ 1600 0.16 0.076457217 4968.5049 60.639452 -1.6657935 1.9517278 -1069.591 -1067.6392
+ 1650 0.165 0.076457208 4850.1861 64.668839 -1.690847 2.0814168 -1069.7206 -1067.6392
+ 1700 0.17 0.076457217 4809.0194 68.693586 -1.7087416 2.2109564 -1069.8502 -1067.6392
+ 1750 0.175 0.076457274 4835.8611 71.611033 -1.7188587 2.3048567 -1069.9441 -1067.6392
+ 1800 0.18 0.076457318 4929.7428 72.815077 -1.7280248 2.3436098 -1069.9828 -1067.6392
+ 1850 0.185 0.076457279 5036.6365 72.102335 -1.7426092 2.3206696 -1069.9599 -1067.6392
+ 1900 0.19 0.076457222 5116.2436 69.579977 -1.7638235 2.2394856 -1069.8787 -1067.6392
+ 1950 0.195 0.076457228 5207.2334 65.715745 -1.7895824 2.1151122 -1069.7543 -1067.6392
+ 2000 0.2 0.076457288 5216.0413 61.340972 -1.8174915 1.9743068 -1069.6135 -1067.6392
+ 2050 0.205 0.076457267 5023.1601 57.468628 -1.8456914 1.8496724 -1069.4889 -1067.6392
+ 2100 0.21 0.076457198 4748.7818 55.033266 -1.8742291 1.7712884 -1069.4105 -1067.6392
+ 2150 0.215 0.076457199 4558.1302 54.573806 -1.9035225 1.7565003 -1069.3957 -1067.6392
+ 2200 0.22 0.076457185 4483.1644 56.074241 -1.9322669 1.804793 -1069.444 -1067.6392
+ 2250 0.225 0.076457114 4430.1583 59.0552 -1.9577399 1.9007374 -1069.54 -1067.6392
+ 2300 0.23 0.076457092 4353.7973 62.874849 -1.9801275 2.0236758 -1069.6629 -1067.6392
+ 2350 0.235 0.076457145 4303.5275 66.892738 -2.0022129 2.1529947 -1069.7922 -1067.6392
+ 2400 0.24 0.076457171 4258.6889 70.426826 -2.0233072 2.2667421 -1069.906 -1067.6392
+ 2450 0.245 0.076457169 4178.5775 72.910422 -2.0405304 2.3466785 -1069.9859 -1067.6392
+ 2500 0.25 0.07645717 4114.786 74.106367 -2.0531755 2.3851709 -1070.0244 -1067.6392
+ 2550 0.255 0.076457136 4067.5017 74.169349 -2.0634674 2.3871981 -1070.0264 -1067.6392
+ 2600 0.26 0.076457099 4045.3324 73.586199 -2.0755814 2.3684289 -1070.0077 -1067.6392
+ 2650 0.265 0.076457099 4137.898 72.914235 -2.0913646 2.3468012 -1069.986 -1067.6392
+ 2700 0.27 0.076457106 4332.063 72.583192 -2.1091075 2.3361464 -1069.9754 -1067.6392
+ 2750 0.275 0.07645709 4465.1953 72.814559 -2.125099 2.3435931 -1069.9828 -1067.6392
+ 2800 0.28 0.076457051 4516.5192 73.652154 -2.1371914 2.3705517 -1070.0098 -1067.6392
+ 2850 0.285 0.076457019 4555.5962 75.060211 -2.1489378 2.4158711 -1070.0551 -1067.6392
+ 2900 0.29 0.076457069 4544.2734 76.844795 -2.1667679 2.4733094 -1070.1125 -1067.6392
+ 2950 0.295 0.076457172 4460.2109 78.48171 -2.1924421 2.5259948 -1070.1652 -1067.6392
+ 3000 0.3 0.076457219 4323.2746 79.20682 -2.2209955 2.549333 -1070.1886 -1067.6392
+ 3050 0.305 0.076457213 4155.688 78.543529 -2.2505299 2.5279844 -1070.1672 -1067.6392
+ 3100 0.31 0.076457203 3969.6188 76.554785 -2.2858382 2.4639752 -1070.1032 -1067.6392
+ 3150 0.315 0.076457187 3761.432 73.396149 -2.3245055 2.362312 -1070.0015 -1067.6392
+ 3200 0.32 0.076457142 3602.8035 69.313196 -2.3577056 2.230899 -1069.8701 -1067.6392
+ 3250 0.325 0.076457116 3505.707 65.032482 -2.3836874 2.0931209 -1069.7324 -1067.6392
+ 3300 0.33 0.07645716 3424.8795 61.551539 -2.4057167 1.9810841 -1069.6203 -1067.6392
+ 3350 0.335 0.076457236 3335.9672 59.709703 -2.4251844 1.9218031 -1069.561 -1067.6392
+ 3400 0.34 0.076457298 3238.0186 60.026953 -2.4425501 1.9320141 -1069.5712 -1067.6392
+ 3450 0.345 0.076457297 3185.0674 62.613739 -2.4593531 2.0152718 -1069.6545 -1067.6392
+ 3500 0.35 0.07645723 3197.4087 67.011871 -2.4756907 2.1568291 -1069.7961 -1067.6392
+ 3550 0.355 0.076457177 3216.1428 72.316209 -2.4911379 2.3275533 -1069.9668 -1067.6392
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+ 48100 4.81 0.076457027 941.59608 340.87478 -18.232947 10.971319 -1078.6106 -1067.6392
+ 48150 4.815 0.076456851 947.69448 337.06143 -18.235444 10.848584 -1078.4878 -1067.6392
+ 48200 4.82 0.076456923 945.0083 331.93845 -18.226235 10.683697 -1078.3229 -1067.6392
+ 48250 4.825 0.076457065 955.23353 326.88598 -18.206503 10.521079 -1078.1603 -1067.6392
+ 48300 4.83 0.076457035 976.25082 323.10993 -18.198786 10.399544 -1078.0388 -1067.6392
+ 48350 4.835 0.076456918 980.22652 320.95231 -18.21424 10.330099 -1077.9693 -1067.6392
+ 48400 4.84 0.07645681 991.61794 319.56431 -18.236887 10.285425 -1077.9247 -1067.6392
+ 48450 4.845 0.076456811 1004.3973 319.00657 -18.259638 10.267474 -1077.9067 -1067.6392
+ 48500 4.85 0.076456872 1011.2382 320.78368 -18.281738 10.324672 -1077.9639 -1067.6392
+ 48550 4.855 0.076456865 1011.4359 325.48338 -18.293785 10.475935 -1078.1152 -1067.6392
+ 48600 4.86 0.076456844 1005.7488 332.46822 -18.305193 10.700748 -1078.34 -1067.6392
+ 48650 4.865 0.076456876 989.87609 340.85827 -18.332595 10.970788 -1078.61 -1067.6392
+ 48700 4.87 0.07645693 968.07155 348.89288 -18.372402 11.229388 -1078.8686 -1067.6392
+ 48750 4.875 0.076456873 954.48433 354.07093 -18.412323 11.396048 -1079.0353 -1067.6392
+ 48800 4.88 0.076456838 951.82821 354.8518 -18.445418 11.421181 -1079.0604 -1067.6392
+ 48850 4.885 0.076456946 955.18291 351.65785 -18.473652 11.318381 -1078.9576 -1067.6392
+ 48900 4.89 0.076457014 961.21122 345.9779 -18.498732 11.135567 -1078.7748 -1067.6392
+ 48950 4.895 0.076456863 971.60448 338.99359 -18.517002 10.910772 -1078.55 -1067.6392
+ 49000 4.9 0.076456715 983.55102 331.29604 -18.525123 10.66302 -1078.3022 -1067.6392
+ 49050 4.905 0.076456793 965.60848 324.24302 -18.535514 10.436013 -1078.0752 -1067.6392
+ 49100 4.91 0.076456864 944.53951 319.79955 -18.557009 10.292997 -1077.9322 -1067.6392
+ 49150 4.915 0.076456768 947.20225 319.09103 -18.582911 10.270192 -1077.9094 -1067.6392
+ 49200 4.92 0.076456734 944.86084 321.47471 -18.607567 10.346913 -1077.9861 -1067.6392
+ 49250 4.925 0.076456851 940.6342 324.66116 -18.626242 10.449471 -1078.0887 -1067.6392
+ 49300 4.93 0.076456872 950.6162 326.9518 -18.64032 10.523198 -1078.1624 -1067.6392
+ 49350 4.935 0.076456643 952.42705 328.08816 -18.649274 10.559772 -1078.199 -1067.6392
+ 49400 4.94 0.076456451 940.33548 329.05106 -18.66058 10.590764 -1078.23 -1067.6392
+ 49450 4.945 0.076456558 946.93554 331.05799 -18.683544 10.655358 -1078.2946 -1067.6392
+ 49500 4.95 0.076456719 968.13429 334.1178 -18.710726 10.753841 -1078.3931 -1067.6392
+ 49550 4.955 0.076456712 989.14725 337.02333 -18.733226 10.847357 -1078.4866 -1067.6392
+ 49600 4.96 0.076456681 986.97561 338.47429 -18.752155 10.894058 -1078.5333 -1067.6392
+ 49650 4.965 0.076456692 980.18259 338.36307 -18.779369 10.890478 -1078.5297 -1067.6392
+ 49700 4.97 0.076456776 962.29895 337.41689 -18.815353 10.860024 -1078.4993 -1067.6392
+ 49750 4.975 0.076456852 943.47442 335.97999 -18.836611 10.813777 -1078.453 -1067.6392
+ 49800 4.98 0.076456829 951.10385 334.29845 -18.839995 10.759655 -1078.3989 -1067.6392
+ 49850 4.985 0.076456797 968.57767 333.00568 -18.84792 10.718046 -1078.3573 -1067.6392
+ 49900 4.99 0.076456886 973.40031 332.98155 -18.860429 10.71727 -1078.3565 -1067.6392
+ 49950 4.995 0.076456914 964.32242 335.13156 -18.853933 10.786469 -1078.4257 -1067.6392
+ 50000 5 0.076456921 972.52311 340.63067 -18.841947 10.963463 -1078.6027 -1067.6392
+Loop time of 90.4316 on 1 procs for 50000 steps with 250 atoms
+
+Performance: 4.777 ns/day, 5.024 hours/ns, 552.904 timesteps/s
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 37.302 | 37.302 | 37.302 | 0.0 | 41.25
+Neigh | 0.386 | 0.386 | 0.386 | 0.0 | 0.43
+Comm | 0.7718 | 0.7718 | 0.7718 | 0.0 | 0.85
+Output | 15.35 | 15.35 | 15.35 | 0.0 | 16.97
+Modify | 36.465 | 36.465 | 36.465 | 0.0 | 40.32
+Other | | 0.1579 | | | 0.17
+
+Nlocal: 250 ave 250 max 250 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 1327 ave 1327 max 1327 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 7747 ave 7747 max 7747 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 15494 ave 15494 max 15494 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15494
+Ave neighs/atom = 61.976
+Neighbor list builds = 614
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:01:30
diff --git a/examples/SPIN/iron/log.11May18.spin.iron.g++.4 b/examples/SPIN/iron/log.11May18.spin.iron.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..1467f8e2c58a451299cb375773ef76f43a1bb8bc
--- /dev/null
+++ b/examples/SPIN/iron/log.11May18.spin.iron.g++.4
@@ -0,0 +1,1115 @@
+LAMMPS (11 May 2018)
+# bcc iron in a 3d periodic box
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
+ 1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 250 atoms
+ Time spent = 0.00023818 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass 1 55.845
+
+set group all spin/random 31 2.2
+ 250 settings made for spin/random
+velocity all create 100 4928459 rot yes dist gaussian
+
+pair_style hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# compute and output options
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal
+thermo 50
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 50000
+Neighbor list info ...
+ update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 5.77337
+ ghost atom cutoff = 5.77337
+ binsize = 2.88668, bins = 5 5 5
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair eam/alloy, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+ (2) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes
+Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng
+ 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392
+ 50 0.005 0.076456995 9402.4007 96.298333 -0.85659448 3.0994366 -1070.7387 -1067.6392
+ 100 0.01 0.076457028 9589.1846 86.330828 -0.87003341 2.7786247 -1070.4179 -1067.6392
+ 150 0.015 0.076457074 9673.9268 71.603402 -0.89006992 2.3046111 -1069.9438 -1067.6392
+ 200 0.02 0.076457106 9509.1148 54.648817 -0.91124541 1.7589146 -1069.3981 -1067.6392
+ 250 0.025 0.076457128 9004.27 38.599515 -0.93187522 1.2423553 -1068.8816 -1067.6392
+ 300 0.03 0.076457157 8353.4371 26.383018 -0.95082226 0.8491579 -1068.4884 -1067.6392
+ 350 0.035 0.076457207 7911.1316 20.01039 -0.96826468 0.64404992 -1068.2833 -1067.6392
+ 400 0.04 0.076457243 7775.9492 20.097682 -0.98706373 0.64685949 -1068.2861 -1067.6392
+ 450 0.045 0.076457231 7737.1225 25.687511 -1.0095684 0.82677249 -1068.466 -1067.6392
+ 500 0.05 0.076457204 7676.9809 34.604697 -1.0349855 1.113779 -1068.753 -1067.6392
+ 550 0.055 0.076457196 7550.2809 44.251809 -1.0609123 1.4242788 -1069.0635 -1067.6392
+ 600 0.06 0.076457188 7209.7657 52.475202 -1.0880854 1.6889551 -1069.3282 -1067.6392
+ 650 0.065 0.07645718 6691.1787 57.926479 -1.1179657 1.8644087 -1069.5036 -1067.6392
+ 700 0.07 0.076457185 6276.4003 60.030548 -1.1469999 1.9321298 -1069.5714 -1067.6392
+ 750 0.075 0.07645719 6149.9253 59.122504 -1.1721939 1.9029037 -1069.5421 -1067.6392
+ 800 0.08 0.076457195 6207.0587 56.349146 -1.1949365 1.813641 -1069.4529 -1067.6392
+ 850 0.085 0.076457199 6328.4635 53.154464 -1.2164642 1.7108177 -1069.35 -1067.6392
+ 900 0.09 0.076457199 6456.2716 50.837416 -1.2366018 1.6362417 -1069.2755 -1067.6392
+ 950 0.095 0.076457222 6495.1064 50.234549 -1.2539657 1.6168379 -1069.2561 -1067.6392
+ 1000 0.1 0.076457266 6416.775 51.592727 -1.2671834 1.6605519 -1069.2998 -1067.6392
+ 1050 0.105 0.076457256 6305.9015 54.719414 -1.2794824 1.7611868 -1069.4004 -1067.6392
+ 1100 0.11 0.076457222 6165.987 59.01343 -1.2960617 1.8993931 -1069.5386 -1067.6392
+ 1150 0.115 0.076457194 5941.7807 63.475298 -1.317859 2.0430017 -1069.6822 -1067.6392
+ 1200 0.12 0.076457182 5692.0982 67.036713 -1.3432854 2.1576286 -1069.7969 -1067.6392
+ 1250 0.125 0.076457217 5543.1736 68.917405 -1.3719994 2.2181602 -1069.8574 -1067.6392
+ 1300 0.13 0.076457263 5507.9968 68.753418 -1.4042339 2.2128821 -1069.8521 -1067.6392
+ 1350 0.135 0.076457286 5500.7848 66.608286 -1.4385667 2.1438394 -1069.7831 -1067.6392
+ 1400 0.14 0.076457254 5523.456 62.967429 -1.4712143 2.0266556 -1069.6659 -1067.6392
+ 1450 0.145 0.076457188 5501.5777 58.75732 -1.4990458 1.89115 -1069.5304 -1067.6392
+ 1500 0.15 0.076457175 5324.4931 55.246308 -1.5236774 1.7781453 -1069.4174 -1067.6392
+ 1550 0.155 0.076457234 5025.5908 53.607297 -1.5492947 1.7253925 -1069.3646 -1067.6392
+ 1600 0.16 0.076457297 4742.9546 54.443418 -1.5785798 1.7523036 -1069.3915 -1067.6392
+ 1650 0.165 0.076457321 4558.083 57.572305 -1.6113848 1.8530093 -1069.4922 -1067.6392
+ 1700 0.17 0.076457304 4479.4352 62.073307 -1.6443595 1.9978776 -1069.6371 -1067.6392
+ 1750 0.175 0.076457272 4520.5577 66.677964 -1.6742729 2.146082 -1069.7853 -1067.6392
+ 1800 0.18 0.076457253 4659.9114 70.277293 -1.7021557 2.2619292 -1069.9012 -1067.6392
+ 1850 0.185 0.076457257 4734.1597 72.135028 -1.7307798 2.3217219 -1069.961 -1067.6392
+ 1900 0.19 0.076457279 4632.2637 71.873382 -1.7598165 2.3133006 -1069.9525 -1067.6392
+ 1950 0.195 0.076457276 4496.6621 69.52131 -1.7866398 2.2375973 -1069.8768 -1067.6392
+ 2000 0.2 0.076457276 4507.4594 65.61098 -1.8106776 2.1117403 -1069.751 -1067.6392
+ 2050 0.205 0.076457288 4652.9279 61.016261 -1.8317479 1.9638557 -1069.6031 -1067.6392
+ 2100 0.21 0.076457307 4738.4188 56.745795 -1.8489776 1.8264074 -1069.4656 -1067.6392
+ 2150 0.215 0.076457279 4643.423 53.837376 -1.8647516 1.7327977 -1069.372 -1067.6392
+ 2200 0.22 0.076457215 4517.9871 53.044053 -1.8828305 1.707264 -1069.3465 -1067.6392
+ 2250 0.225 0.07645717 4436.4399 54.521839 -1.9038753 1.7548277 -1069.3941 -1067.6392
+ 2300 0.23 0.076457132 4318.8261 57.895634 -1.9276454 1.8634159 -1069.5026 -1067.6392
+ 2350 0.235 0.076457114 4148.8616 62.484473 -1.9559372 2.0111113 -1069.6503 -1067.6392
+ 2400 0.24 0.076457144 4014.8498 67.404243 -1.9902034 2.1694579 -1069.8087 -1067.6392
+ 2450 0.245 0.076457189 4004.017 71.654167 -2.0278558 2.306245 -1069.9455 -1067.6392
+ 2500 0.25 0.076457202 4109.5497 74.379393 -2.0629968 2.3939585 -1070.0332 -1067.6392
+ 2550 0.255 0.076457205 4251.6933 75.255112 -2.0918484 2.4221442 -1070.0614 -1067.6392
+ 2600 0.26 0.076457208 4320.6876 74.700611 -2.1169691 2.4042972 -1070.0435 -1067.6392
+ 2650 0.265 0.076457197 4297.5527 73.627823 -2.143 2.3697686 -1070.009 -1067.6392
+ 2700 0.27 0.076457213 4198.4852 72.957211 -2.1702374 2.3481845 -1069.9874 -1067.6392
+ 2750 0.275 0.076457256 4019.2384 73.353574 -2.1967187 2.3609417 -1070.0002 -1067.6392
+ 2800 0.28 0.076457288 3867.2492 75.083781 -2.2227117 2.4166298 -1070.0559 -1067.6392
+ 2850 0.285 0.076457302 3879.8471 77.82546 -2.2488766 2.5048728 -1070.1441 -1067.6392
+ 2900 0.29 0.076457321 4003.8986 80.741745 -2.2742584 2.5987357 -1070.238 -1067.6392
+ 2950 0.295 0.076457347 4026.6754 82.934399 -2.3001834 2.669308 -1070.3085 -1067.6392
+ 3000 0.3 0.076457334 3857.2183 83.701738 -2.3291113 2.6940054 -1070.3332 -1067.6392
+ 3050 0.305 0.076457295 3640.7581 82.615991 -2.3614721 2.6590598 -1070.2983 -1067.6392
+ 3100 0.31 0.07645725 3489.102 79.573679 -2.3943974 2.5611406 -1070.2004 -1067.6392
+ 3150 0.315 0.076457232 3396.4301 74.896125 -2.4236621 2.4105899 -1070.0498 -1067.6392
+ 3200 0.32 0.076457259 3378.11 69.450128 -2.4483292 2.2353063 -1069.8745 -1067.6392
+ 3250 0.325 0.076457289 3463.7734 64.542714 -2.4729224 2.0773573 -1069.7166 -1067.6392
+ 3300 0.33 0.076457318 3637.4971 61.346221 -2.500303 1.9744757 -1069.6137 -1067.6392
+ 3350 0.335 0.076457361 3833.5389 60.346704 -2.5252732 1.9423055 -1069.5815 -1067.6392
+ 3400 0.34 0.076457387 3965.2081 61.464125 -2.5426842 1.9782706 -1069.6175 -1067.6392
+ 3450 0.345 0.076457375 3976.7956 64.41797 -2.5565409 2.0733424 -1069.7126 -1067.6392
+ 3500 0.35 0.076457371 3862.8334 68.714547 -2.5743062 2.211631 -1069.8509 -1067.6392
+ 3550 0.355 0.076457375 3697.284 73.534942 -2.5974674 2.3667792 -1070.006 -1067.6392
+ 3600 0.36 0.076457362 3575.9012 77.902682 -2.6209385 2.5073583 -1070.1466 -1067.6392
+ 3650 0.365 0.076457345 3550.0667 81.043684 -2.6394846 2.6084539 -1070.2477 -1067.6392
+ 3700 0.37 0.076457309 3535.0981 82.730976 -2.65464 2.6627607 -1070.302 -1067.6392
+ 3750 0.375 0.076457309 3444.1795 83.322515 -2.6736085 2.6817998 -1070.321 -1067.6392
+ 3800 0.38 0.076457348 3323.7191 83.436143 -2.7008525 2.685457 -1070.3247 -1067.6392
+ 3850 0.385 0.076457368 3252.5404 83.62535 -2.7353937 2.6915468 -1070.3308 -1067.6392
+ 3900 0.39 0.076457344 3219.5349 84.088597 -2.7722909 2.7064568 -1070.3457 -1067.6392
+ 3950 0.395 0.076457316 3210.4164 84.636475 -2.8060651 2.7240906 -1070.3633 -1067.6392
+ 4000 0.4 0.076457319 3223.9708 85.042888 -2.8352998 2.7371713 -1070.3764 -1067.6392
+ 4050 0.405 0.076457335 3232.7108 85.266853 -2.8607963 2.7443798 -1070.3836 -1067.6392
+ 4100 0.41 0.076457314 3206.1428 85.444074 -2.8837721 2.7500838 -1070.3893 -1067.6392
+ 4150 0.415 0.076457325 3146.4589 85.771643 -2.9074131 2.7606269 -1070.3999 -1067.6392
+ 4200 0.42 0.076457395 3092.6283 86.24875 -2.9341331 2.775983 -1070.4152 -1067.6392
+ 4250 0.425 0.07645742 3103.0319 86.563557 -2.9622203 2.7861153 -1070.4253 -1067.6392
+ 4300 0.43 0.076457425 3116.9053 86.320099 -2.9880208 2.7782794 -1070.4175 -1067.6392
+ 4350 0.435 0.076457427 3061.2259 85.306966 -3.0085539 2.7456709 -1070.3849 -1067.6392
+ 4400 0.44 0.076457432 3033.5229 83.703441 -3.0243431 2.6940602 -1070.3333 -1067.6392
+ 4450 0.445 0.076457411 3042.5167 82.058057 -3.0397518 2.6411023 -1070.2803 -1067.6392
+ 4500 0.45 0.076457387 2994.5161 81.002427 -3.0597817 2.607126 -1070.2464 -1067.6392
+ 4550 0.455 0.076457413 2868.381 80.936403 -3.086593 2.605001 -1070.2442 -1067.6392
+ 4600 0.46 0.076457454 2716.5128 81.904984 -3.1192161 2.6361755 -1070.2754 -1067.6392
+ 4650 0.465 0.076457402 2628.691 83.537981 -3.1529675 2.6887347 -1070.328 -1067.6392
+ 4700 0.47 0.076457327 2609.7253 85.196185 -3.1819342 2.7421053 -1070.3813 -1067.6392
+ 4750 0.475 0.076457328 2604.4797 86.479192 -3.2088497 2.7833999 -1070.4226 -1067.6392
+ 4800 0.48 0.076457385 2610.7583 87.294321 -3.242028 2.8096355 -1070.4489 -1067.6392
+ 4850 0.485 0.076457398 2649.7853 87.477655 -3.2810534 2.8155362 -1070.4548 -1067.6392
+ 4900 0.49 0.076457371 2678.8351 86.820207 -3.3154833 2.7943757 -1070.4336 -1067.6392
+ 4950 0.495 0.076457344 2687.9239 85.543066 -3.3381845 2.75327 -1070.3925 -1067.6392
+ 5000 0.5 0.076457351 2720.6587 84.363474 -3.3508261 2.7153039 -1070.3545 -1067.6392
+ 5050 0.505 0.076457408 2755.8291 84.030245 -3.3582878 2.7045787 -1070.3438 -1067.6392
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+ 49600 4.96 0.076457607 966.22788 316.25074 -18.798665 10.178775 -1077.818 -1067.6392
+ 49650 4.965 0.076457494 961.04675 313.18195 -18.839015 10.080004 -1077.7192 -1067.6392
+ 49700 4.97 0.076457431 960.65868 314.4735 -18.863274 10.121574 -1077.7608 -1067.6392
+ 49750 4.975 0.076457515 966.54445 320.68235 -18.880959 10.32141 -1077.9606 -1067.6392
+ 49800 4.98 0.076457498 965.47876 331.30789 -18.90627 10.663401 -1078.3026 -1067.6392
+ 49850 4.985 0.076457382 964.05595 343.93887 -18.938996 11.069939 -1078.7092 -1067.6392
+ 49900 4.99 0.076457357 944.93024 354.89734 -18.970612 11.422646 -1079.0619 -1067.6392
+ 49950 4.995 0.076457532 918.77322 361.48317 -18.987516 11.634616 -1079.2739 -1067.6392
+ 50000 5 0.07645762 900.51128 363.08297 -18.994661 11.686107 -1079.3253 -1067.6392
+Loop time of 52.5523 on 4 procs for 50000 steps with 250 atoms
+
+Performance: 8.220 ns/day, 2.920 hours/ns, 951.434 timesteps/s
+94.1% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 10.242 | 10.478 | 10.799 | 6.3 | 19.94
+Neigh | 0.10368 | 0.10776 | 0.11329 | 1.1 | 0.21
+Comm | 2.4492 | 2.7097 | 2.8852 | 11.0 | 5.16
+Output | 5.5737 | 5.9107 | 6.2742 | 11.8 | 11.25
+Modify | 32.833 | 33.256 | 33.661 | 5.2 | 63.28
+Other | | 0.09063 | | | 0.17
+
+Nlocal: 62.5 ave 66 max 57 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Nghost: 772 ave 785 max 755 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs: 1931 ave 2025 max 1751 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+FullNghs: 3862 ave 4082 max 3518 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+
+Total # of neighbors = 15448
+Ave neighs/atom = 61.792
+Neighbor list builds = 614
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:52
diff --git a/examples/SPIN/nickel/Ni99.eam.alloy b/examples/SPIN/nickel/Ni99.eam.alloy
new file mode 100644
index 0000000000000000000000000000000000000000..458f550462147985aebc64bee947ca587bcb2200
--- /dev/null
+++ b/examples/SPIN/nickel/Ni99.eam.alloy
@@ -0,0 +1,30006 @@
+ Ni EAM from Phys. Rev. B 59, 3393 (1999) in the LAMMPS setfl format.
+ Conversion by C. A. Becker from Y. Mishin files.
+ 14 February 2009. http://www.ctcms.nist.gov/potentials
+ 1 Ni
+10000 0.2000000000000000E-03 10000 0.5803750000000001E-03 0.5803750000000000E+01
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diff --git a/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat
new file mode 100644
index 0000000000000000000000000000000000000000..376f6fd16242f4255bd4ba277efb0cfd1e5b4ddc
--- /dev/null
+++ b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat
@@ -0,0 +1,5 @@
+2.492 0.0028027
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diff --git a/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni2.dat b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni2.dat
new file mode 100644
index 0000000000000000000000000000000000000000..4e5aa4765957bd9d196f7543751fb5ce174634b4
--- /dev/null
+++ b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni2.dat
@@ -0,0 +1,5 @@
+2.495 8.3
+3.524 -3.99
+4.31 0.998
+4.99 -0.955
+5.56 0.213
diff --git a/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fit.py b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fit.py
new file mode 100644
index 0000000000000000000000000000000000000000..4046fa45f7c9dde935e492daf7fdf9453daea82a
--- /dev/null
+++ b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fit.py
@@ -0,0 +1,33 @@
+# program fitting the exchange interaction
+# model curve: Bethe-Slater function
+import numpy as np, pylab, tkinter
+import matplotlib.pyplot as plt
+from scipy.optimize import curve_fit
+from decimal import *
+
+print("Loop begin")
+
+# definition of the Bethe-Slater function
+def func(x,a,b,c):
+ return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2)
+
+# exchange coeff table (data to fit)
+rdata, Jdata = np.loadtxt('exchange_fcc_ni.dat', usecols=(0,1), unpack=True)
+plt.plot(rdata, Jdata, 'b-', label='data')
+
+# perform the fit
+popt, pcov = curve_fit(func, rdata, Jdata, bounds=([0.0,-1.0,0.0], [100.,5.,5.]))
+plt.plot(rdata, func(rdata, *popt), 'r--', label='fit')
+
+# print the fitted parameters
+print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt))
+
+# ploting the result
+plt.xlabel('r_ij')
+pylab.xlim([0.0,6.5])
+#pylab.ylim([-2.0,10.0])
+plt.ylabel('J_ij')
+plt.legend()
+plt.show()
+
+print("Loop end")
diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel
new file mode 100644
index 0000000000000000000000000000000000000000..ba447b077f24c4ee1213aca34325d370657b1f4e
--- /dev/null
+++ b/examples/SPIN/nickel/in.spin.nickel
@@ -0,0 +1,58 @@
+# fcc nickel in a 3d periodic box
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice fcc 3.524
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+create_atoms 1 box
+
+# setting mass, mag. moments, and interactions for cobalt
+
+mass 1 58.69
+
+set group all spin/random 31 0.63
+#set group all spin 0.63 0.0 0.0 1.0
+velocity all create 100 4928459 rot yes dist gaussian
+
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Ni99.eam.alloy Ni
+pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# compute and output options
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
+thermo 50
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 2000
+
diff --git a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.1 b/examples/SPIN/nickel/log.11May18.spin.nickel.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..82f54f4e6b208c946edb445c6ec57b5780912802
--- /dev/null
+++ b/examples/SPIN/nickel/log.11May18.spin.nickel.g++.1
@@ -0,0 +1,157 @@
+LAMMPS (11 May 2018)
+# fcc nickel in a 3d periodic box
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice fcc 3.524
+Lattice spacing in x,y,z = 3.524 3.524 3.524
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
+ 1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 500 atoms
+ Time spent = 0.000804186 secs
+
+# setting mass, mag. moments, and interactions for cobalt
+
+mass 1 58.69
+
+set group all spin/random 31 0.63
+ 500 settings made for spin/random
+#set group all spin 0.63 0.0 0.0 1.0
+velocity all create 100 4928459 rot yes dist gaussian
+
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Ni99.eam.alloy Ni
+pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# compute and output options
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
+thermo 50
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 2000
+Neighbor list info ...
+ update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 5.90375
+ ghost atom cutoff = 5.90375
+ binsize = 2.95187, bins = 6 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair eam/alloy, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+ (2) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes
+Step Time v_magnorm v_emag Temp v_tmag TotEng
+ 0 0 0.028733803 0.40997576 100.03408 -9550.1342 -2218.1018
+ 50 0.005 0.028733807 0.070491717 101.47879 -56307.038 -2218.1018
+ 100 0.01 0.028733815 -0.70937134 101.7311 5851.6355 -2218.1018
+ 150 0.015 0.028733823 -1.853981 99.63039 2395.8677 -2218.1018
+ 200 0.02 0.028733828 -3.2679239 94.850105 1482.3486 -2218.1018
+ 250 0.025 0.028733824 -4.863967 88.444584 1100.7396 -2218.1018
+ 300 0.03 0.028733807 -6.5763457 82.689581 899.56642 -2218.1018
+ 350 0.035 0.028733783 -8.3489158 80.108798 768.64457 -2218.1018
+ 400 0.04 0.028733763 -10.120216 82.374947 670.03091 -2218.1018
+ 450 0.045 0.028733755 -11.828932 89.814597 593.77931 -2218.1018
+ 500 0.05 0.028733762 -13.423712 101.39613 535.03371 -2218.1018
+ 550 0.055 0.028733783 -14.866724 115.07399 489.92024 -2218.1018
+ 600 0.06 0.028733801 -16.135279 128.57849 458.66654 -2218.1018
+ 650 0.065 0.028733804 -17.222838 140.22402 440.11437 -2218.1018
+ 700 0.07 0.028733795 -18.154813 149.61295 425.91356 -2218.1018
+ 750 0.075 0.028733781 -18.996903 157.5814 412.82654 -2218.1018
+ 800 0.08 0.028733768 -19.804249 164.92075 407.77954 -2218.1018
+ 850 0.085 0.028733752 -20.579151 171.67278 406.84726 -2218.1018
+ 900 0.09 0.028733728 -21.294277 177.67238 399.69633 -2218.1018
+ 950 0.095 0.028733715 -21.943945 183.2621 389.92281 -2218.1018
+ 1000 0.1 0.02873374 -22.551277 188.99284 383.19592 -2218.1018
+ 1050 0.105 0.028733783 -23.120147 194.51391 375.87245 -2218.1018
+ 1100 0.11 0.028733792 -23.602325 198.18631 365.37753 -2218.1018
+ 1150 0.115 0.028733774 -23.976048 199.04022 354.04863 -2218.1018
+ 1200 0.12 0.02873376 -24.31575 198.41999 346.40397 -2218.1018
+ 1250 0.125 0.028733759 -24.718347 198.3669 343.1701 -2218.1018
+ 1300 0.13 0.028733765 -25.189073 199.57949 336.90052 -2218.1018
+ 1350 0.135 0.028733774 -25.650252 201.45897 329.07023 -2218.1018
+ 1400 0.14 0.028733785 -26.042702 203.6926 327.97373 -2218.1018
+ 1450 0.145 0.028733791 -26.373965 206.80469 327.38747 -2218.1018
+ 1500 0.15 0.028733791 -26.691802 211.43923 322.75885 -2218.1018
+ 1550 0.155 0.028733794 -27.021573 217.10969 315.55781 -2218.1018
+ 1600 0.16 0.028733792 -27.344066 222.16052 310.6743 -2218.1018
+ 1650 0.165 0.028733788 -27.640017 225.28449 310.49671 -2218.1018
+ 1700 0.17 0.028733803 -27.907241 226.37676 310.9389 -2218.1018
+ 1750 0.175 0.028733828 -28.143477 226.31095 313.28034 -2218.1018
+ 1800 0.18 0.028733833 -28.363397 226.43633 317.31668 -2218.1018
+ 1850 0.185 0.028733811 -28.58153 227.36287 318.98645 -2218.1018
+ 1900 0.19 0.028733796 -28.785208 228.39889 316.9972 -2218.1018
+ 1950 0.195 0.028733826 -28.9724 228.84666 309.8027 -2218.1018
+ 2000 0.2 0.02873386 -29.175039 228.918 297.88519 -2218.1018
+Loop time of 10.033 on 1 procs for 2000 steps with 500 atoms
+
+Performance: 1.722 ns/day, 13.935 hours/ns, 199.342 timesteps/s
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 3.909 | 3.909 | 3.909 | 0.0 | 38.96
+Neigh | 0.031031 | 0.031031 | 0.031031 | 0.0 | 0.31
+Comm | 0.046559 | 0.046559 | 0.046559 | 0.0 | 0.46
+Output | 2.4087 | 2.4087 | 2.4087 | 0.0 | 24.01
+Modify | 3.625 | 3.625 | 3.625 | 0.0 | 36.13
+Other | | 0.01268 | | | 0.13
+
+Nlocal: 500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 1956 ave 1956 max 1956 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 19508 ave 19508 max 19508 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 39016 ave 39016 max 39016 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 39016
+Ave neighs/atom = 78.032
+Neighbor list builds = 21
+Dangerous builds = 0
+
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:10
diff --git a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.4 b/examples/SPIN/nickel/log.11May18.spin.nickel.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..373271459f2e68ede27cbd9b7fa635bc089c917f
--- /dev/null
+++ b/examples/SPIN/nickel/log.11May18.spin.nickel.g++.4
@@ -0,0 +1,157 @@
+LAMMPS (11 May 2018)
+# fcc nickel in a 3d periodic box
+
+clear
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice fcc 3.524
+Lattice spacing in x,y,z = 3.524 3.524 3.524
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
+ 1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 500 atoms
+ Time spent = 0.000523567 secs
+
+# setting mass, mag. moments, and interactions for cobalt
+
+mass 1 58.69
+
+set group all spin/random 31 0.63
+ 500 settings made for spin/random
+#set group all spin 0.63 0.0 0.0 1.0
+velocity all create 100 4928459 rot yes dist gaussian
+
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Ni99.eam.alloy Ni
+pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# compute and output options
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
+thermo 50
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 2000
+Neighbor list info ...
+ update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 5.90375
+ ghost atom cutoff = 5.90375
+ binsize = 2.95187, bins = 6 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair eam/alloy, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+ (2) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes
+Step Time v_magnorm v_emag Temp v_tmag TotEng
+ 0 0 0.028733803 0.40997576 100.03408 -9550.1342 -2218.1018
+ 50 0.005 0.028733805 0.25324083 98.741633 -15727.749 -2218.1018
+ 100 0.01 0.028733812 -0.37320751 97.073875 11244.373 -2218.1018
+ 150 0.015 0.028733819 -1.3971549 94.073447 3250.0517 -2218.1018
+ 200 0.02 0.028733825 -2.7238372 89.419944 1838.752 -2218.1018
+ 250 0.025 0.028733829 -4.2684428 84.07494 1304.3675 -2218.1018
+ 300 0.03 0.028733824 -5.9636712 80.06368 1025.7815 -2218.1018
+ 350 0.035 0.02873381 -7.7386326 79.366702 844.49729 -2218.1018
+ 400 0.04 0.028733802 -9.5148059 83.052751 715.20758 -2218.1018
+ 450 0.045 0.028733806 -11.234935 91.282747 621.75552 -2218.1018
+ 500 0.05 0.02873381 -12.875184 103.49836 550.04479 -2218.1018
+ 550 0.055 0.028733808 -14.413473 118.16526 495.70417 -2218.1018
+ 600 0.06 0.028733803 -15.812466 132.83837 461.35805 -2218.1018
+ 650 0.065 0.028733808 -17.061311 145.41049 444.38951 -2218.1018
+ 700 0.07 0.028733818 -18.181903 154.83414 438.85866 -2218.1018
+ 750 0.075 0.028733823 -19.176259 160.58645 436.90462 -2218.1018
+ 800 0.08 0.028733825 -20.035157 163.02829 429.73193 -2218.1018
+ 850 0.085 0.028733825 -20.806548 164.4197 419.73763 -2218.1018
+ 900 0.09 0.028733829 -21.571419 167.8571 411.59699 -2218.1018
+ 950 0.095 0.028733825 -22.365879 175.00875 402.66175 -2218.1018
+ 1000 0.1 0.028733821 -23.133464 184.68305 391.05824 -2218.1018
+ 1050 0.105 0.028733833 -23.770507 193.83795 379.23354 -2218.1018
+ 1100 0.11 0.02873385 -24.249882 200.5039 372.08521 -2218.1018
+ 1150 0.115 0.028733864 -24.630489 204.46984 367.92135 -2218.1018
+ 1200 0.12 0.028733877 -24.956281 205.96624 363.72367 -2218.1018
+ 1250 0.125 0.028733884 -25.227332 205.18503 361.09236 -2218.1018
+ 1300 0.13 0.028733877 -25.43568 202.76969 359.10924 -2218.1018
+ 1350 0.135 0.028733868 -25.588748 199.85462 358.69556 -2218.1018
+ 1400 0.14 0.028733866 -25.723582 197.99165 360.27856 -2218.1018
+ 1450 0.145 0.028733851 -25.866283 198.30283 360.46623 -2218.1018
+ 1500 0.15 0.028733812 -26.014569 200.95517 354.66722 -2218.1018
+ 1550 0.155 0.02873379 -26.192673 205.95485 348.37935 -2218.1018
+ 1600 0.16 0.028733795 -26.444059 212.87557 345.53576 -2218.1018
+ 1650 0.165 0.028733838 -26.75551 219.86449 338.9224 -2218.1018
+ 1700 0.17 0.028733868 -27.068513 224.47868 327.81241 -2218.1018
+ 1750 0.175 0.028733862 -27.344118 225.62318 319.85486 -2218.1018
+ 1800 0.18 0.028733849 -27.57563 224.07463 320.07064 -2218.1018
+ 1850 0.185 0.028733852 -27.774274 221.70618 323.12599 -2218.1018
+ 1900 0.19 0.028733864 -27.967999 220.53947 322.9504 -2218.1018
+ 1950 0.195 0.028733863 -28.173041 221.61407 318.63401 -2218.1018
+ 2000 0.2 0.028733853 -28.362177 224.22281 310.55185 -2218.1018
+Loop time of 3.95094 on 4 procs for 2000 steps with 500 atoms
+
+Performance: 4.374 ns/day, 5.487 hours/ns, 506.208 timesteps/s
+98.1% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.0289 | 1.0467 | 1.0811 | 2.0 | 26.49
+Neigh | 0.0079527 | 0.0081946 | 0.0084369 | 0.2 | 0.21
+Comm | 0.094456 | 0.13311 | 0.15138 | 6.2 | 3.37
+Output | 0.69702 | 0.71998 | 0.74483 | 2.1 | 18.22
+Modify | 2.0107 | 2.0383 | 2.0598 | 1.3 | 51.59
+Other | | 0.004668 | | | 0.12
+
+Nlocal: 125 ave 132 max 120 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Nghost: 1099 ave 1104 max 1092 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+Neighs: 4876.5 ave 5100 max 4721 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+FullNghs: 9753 ave 10296 max 9362 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+
+Total # of neighbors = 39012
+Ave neighs/atom = 78.024
+Neighbor list builds = 21
+Dangerous builds = 0
+
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:04
diff --git a/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy
new file mode 120000
index 0000000000000000000000000000000000000000..6a47c9eebef2dc333daa871fc882f2afc038bd4c
--- /dev/null
+++ b/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy
@@ -0,0 +1 @@
+../cobalt_fcc/Co_PurjaPun_2012.eam.alloy
\ No newline at end of file
diff --git a/examples/SPIN/read_restart/Norm_randXY_8x8x32.data b/examples/SPIN/read_restart/Norm_randXY_8x8x32.data
new file mode 100644
index 0000000000000000000000000000000000000000..d239bb6ca07359deb45bf37e6fbbb7447fa8458a
--- /dev/null
+++ b/examples/SPIN/read_restart/Norm_randXY_8x8x32.data
@@ -0,0 +1,8207 @@
+LAMMPS data file via write_data, version 4 May 2017, timestep = 0
+
+8192 atoms
+1 atom types
+
+0.0000000000000000e+00 2.8320000000000000e+01 xlo xhi
+0.0000000000000000e+00 2.8320000000000000e+01 ylo yhi
+0.0000000000000000e+00 1.1328000000000000e+02 zlo zhi
+
+Masses
+
+1 58.93
+
+Atoms # spin
+
+1 1 1.72 0.0 0.0 0.0 0.52887 -0.848703 1.0
+2 1 1.72 1.77 1.77 0.0 -0.745115 -0.666936 1.0
+3 1 1.72 1.77 0.0 1.77 -0.989437 -0.144964 1.0
+4 1 1.72 0.0 1.77 1.77 0.999926 -0.0121449 1.0
+5 1 1.72 3.54 0.0 0.0 0.377063 -0.926188 1.0
+6 1 1.72 5.31 1.77 0.0 0.412944 0.910756 1.0
+7 1 1.72 5.31 0.0 1.77 -0.999979 0.00650985 1.0
+8 1 1.72 3.54 1.77 1.77 0.535453 -0.844565 1.0
+9 1 1.72 7.0799999 0.0 0.0 -0.986135 0.165942 1.0
+10 1 1.72 8.8500004 1.77 0.0 -0.37352 -0.927622 1.0
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+8100 1 1.72 0.0 19.4699993 111.5100022 -0.578312 -0.815815 1.0
+8101 1 1.72 3.54 17.7000008 109.7399979 -0.474111 -0.880465 1.0
+8102 1 1.72 5.31 19.4699993 109.7399979 -0.953145 0.302515 1.0
+8103 1 1.72 5.31 17.7000008 111.5100022 -0.662482 0.749078 1.0
+8104 1 1.72 3.54 19.4699993 111.5100022 -0.673709 0.738997 1.0
+8105 1 1.72 7.0799999 17.7000008 109.7399979 0.703708 0.71049 1.0
+8106 1 1.72 8.8500004 19.4699993 109.7399979 -0.962777 0.270298 1.0
+8107 1 1.72 8.8500004 17.7000008 111.5100022 -0.409325 0.912389 1.0
+8108 1 1.72 7.0799999 19.4699993 111.5100022 0.992278 0.12403 1.0
+8109 1 1.72 10.6199999 17.7000008 109.7399979 -0.256869 -0.966446 1.0
+8110 1 1.72 12.3900004 19.4699993 109.7399979 -0.81811 0.575062 1.0
+8111 1 1.72 12.3900004 17.7000008 111.5100022 0.944442 -0.328678 1.0
+8112 1 1.72 10.6199999 19.4699993 111.5100022 -0.790776 0.612106 1.0
+8113 1 1.72 14.1599999 17.7000008 109.7399979 0.99885 0.047945 1.0
+8114 1 1.72 15.9300004 19.4699993 109.7399979 -0.75767 0.652638 1.0
+8115 1 1.72 15.9300004 17.7000008 111.5100022 0.104479 -0.994527 1.0
+8116 1 1.72 14.1599999 19.4699993 111.5100022 -0.366155 -0.930554 1.0
+8117 1 1.72 17.7000008 17.7000008 109.7399979 -0.100712 0.994916 1.0
+8118 1 1.72 19.4699993 19.4699993 109.7399979 0.20119 -0.979552 1.0
+8119 1 1.72 19.4699993 17.7000008 111.5100022 0.7043 -0.709902 1.0
+8120 1 1.72 17.7000008 19.4699993 111.5100022 0.995221 -0.0976515 1.0
+8121 1 1.72 21.2399998 17.7000008 109.7399979 0.0913868 0.995815 1.0
+8122 1 1.72 23.0100002 19.4699993 109.7399979 -0.783334 0.6216 1.0
+8123 1 1.72 23.0100002 17.7000008 111.5100022 0.762993 0.646407 1.0
+8124 1 1.72 21.2399998 19.4699993 111.5100022 0.969106 -0.246644 1.0
+8125 1 1.72 24.7800007 17.7000008 109.7399979 -0.99318 -0.116594 1.0
+8126 1 1.72 26.5499993 19.4699993 109.7399979 0.751321 -0.659937 1.0
+8127 1 1.72 26.5499993 17.7000008 111.5100022 -0.41311 -0.910681 1.0
+8128 1 1.72 24.7800007 19.4699993 111.5100022 -0.231533 0.972827 1.0
+8129 1 1.72 0.0 21.2399998 109.7399979 -0.638342 -0.769753 1.0
+8130 1 1.72 1.77 23.0100002 109.7399979 -0.358386 -0.933574 1.0
+8131 1 1.72 1.77 21.2399998 111.5100022 0.0433983 -0.999058 1.0
+8132 1 1.72 0.0 23.0100002 111.5100022 -0.986115 -0.166067 1.0
+8133 1 1.72 3.54 21.2399998 109.7399979 0.996583 0.082601 1.0
+8134 1 1.72 5.31 23.0100002 109.7399979 -0.865815 0.500364 1.0
+8135 1 1.72 5.31 21.2399998 111.5100022 0.446465 0.894801 1.0
+8136 1 1.72 3.54 23.0100002 111.5100022 0.701589 -0.712582 1.0
+8137 1 1.72 7.0799999 21.2399998 109.7399979 0.994388 0.105798 1.0
+8138 1 1.72 8.8500004 23.0100002 109.7399979 0.779675 0.626184 1.0
+8139 1 1.72 8.8500004 21.2399998 111.5100022 -0.913378 0.407112 1.0
+8140 1 1.72 7.0799999 23.0100002 111.5100022 -0.974435 0.22467 1.0
+8141 1 1.72 10.6199999 21.2399998 109.7399979 0.0180628 0.999837 1.0
+8142 1 1.72 12.3900004 23.0100002 109.7399979 -0.393018 0.919531 1.0
+8143 1 1.72 12.3900004 21.2399998 111.5100022 0.171283 -0.985222 1.0
+8144 1 1.72 10.6199999 23.0100002 111.5100022 0.853928 0.520391 1.0
+8145 1 1.72 14.1599999 21.2399998 109.7399979 -0.893534 -0.448996 1.0
+8146 1 1.72 15.9300004 23.0100002 109.7399979 0.783901 0.620886 1.0
+8147 1 1.72 15.9300004 21.2399998 111.5100022 -0.636441 0.771326 1.0
+8148 1 1.72 14.1599999 23.0100002 111.5100022 -0.62653 0.779398 1.0
+8149 1 1.72 17.7000008 21.2399998 109.7399979 -0.426717 -0.904385 1.0
+8150 1 1.72 19.4699993 23.0100002 109.7399979 0.150477 -0.988614 1.0
+8151 1 1.72 19.4699993 21.2399998 111.5100022 0.993032 -0.117843 1.0
+8152 1 1.72 17.7000008 23.0100002 111.5100022 -0.858474 -0.512857 1.0
+8153 1 1.72 21.2399998 21.2399998 109.7399979 0.671527 -0.74098 1.0
+8154 1 1.72 23.0100002 23.0100002 109.7399979 0.724398 -0.689382 1.0
+8155 1 1.72 23.0100002 21.2399998 111.5100022 -0.533734 -0.845652 1.0
+8156 1 1.72 21.2399998 23.0100002 111.5100022 0.446337 0.894865 1.0
+8157 1 1.72 24.7800007 21.2399998 109.7399979 0.100506 -0.994936 1.0
+8158 1 1.72 26.5499993 23.0100002 109.7399979 0.663547 -0.748135 1.0
+8159 1 1.72 26.5499993 21.2399998 111.5100022 -0.838999 0.544134 1.0
+8160 1 1.72 24.7800007 23.0100002 111.5100022 -0.412355 -0.911023 1.0
+8161 1 1.72 0.0 24.7800007 109.7399979 -0.768577 -0.639757 1.0
+8162 1 1.72 1.77 26.5499993 109.7399979 0.876973 -0.480539 1.0
+8163 1 1.72 1.77 24.7800007 111.5100022 0.940988 0.33844 1.0
+8164 1 1.72 0.0 26.5499993 111.5100022 -0.739484 -0.673174 1.0
+8165 1 1.72 3.54 24.7800007 109.7399979 0.463964 0.885854 1.0
+8166 1 1.72 5.31 26.5499993 109.7399979 0.834599 0.550857 1.0
+8167 1 1.72 5.31 24.7800007 111.5100022 -0.414423 -0.910084 1.0
+8168 1 1.72 3.54 26.5499993 111.5100022 0.209991 0.977703 1.0
+8169 1 1.72 7.0799999 24.7800007 109.7399979 -0.200071 -0.979781 1.0
+8170 1 1.72 8.8500004 26.5499993 109.7399979 -0.593916 0.804527 1.0
+8171 1 1.72 8.8500004 24.7800007 111.5100022 -0.976341 -0.216238 1.0
+8172 1 1.72 7.0799999 26.5499993 111.5100022 0.892014 -0.452008 1.0
+8173 1 1.72 10.6199999 24.7800007 109.7399979 0.262541 0.964921 1.0
+8174 1 1.72 12.3900004 26.5499993 109.7399979 -0.541535 -0.840678 1.0
+8175 1 1.72 12.3900004 24.7800007 111.5100022 0.789328 0.613972 1.0
+8176 1 1.72 10.6199999 26.5499993 111.5100022 0.500046 0.865999 1.0
+8177 1 1.72 14.1599999 24.7800007 109.7399979 0.353277 0.935519 1.0
+8178 1 1.72 15.9300004 26.5499993 109.7399979 0.604788 0.796387 1.0
+8179 1 1.72 15.9300004 24.7800007 111.5100022 0.840508 -0.541799 1.0
+8180 1 1.72 14.1599999 26.5499993 111.5100022 0.296351 -0.955079 1.0
+8181 1 1.72 17.7000008 24.7800007 109.7399979 -0.957237 0.289304 1.0
+8182 1 1.72 19.4699993 26.5499993 109.7399979 0.344119 -0.938926 1.0
+8183 1 1.72 19.4699993 24.7800007 111.5100022 -0.989355 -0.145521 1.0
+8184 1 1.72 17.7000008 26.5499993 111.5100022 0.787109 0.616813 1.0
+8185 1 1.72 21.2399998 24.7800007 109.7399979 -0.321766 0.946819 1.0
+8186 1 1.72 23.0100002 26.5499993 109.7399979 -0.647284 -0.762249 1.0
+8187 1 1.72 23.0100002 24.7800007 111.5100022 -0.999094 0.0425548 1.0
+8188 1 1.72 21.2399998 26.5499993 111.5100022 -0.33438 0.942438 1.0
+8189 1 1.72 24.7800007 24.7800007 109.7399979 0.960667 -0.277704 1.0
+8190 1 1.72 26.5499993 26.5499993 109.7399979 0.822147 -0.569276 1.0
+8191 1 1.72 26.5499993 24.7800007 111.5100022 0.915832 -0.401561 1.0
+8192 1 1.72 24.7800007 26.5499993 111.5100022 -0.746316 -0.665592 1.0
diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data
new file mode 100644
index 0000000000000000000000000000000000000000..80de0366616956ab9b505be148d19fadf3a0bdae
--- /dev/null
+++ b/examples/SPIN/read_restart/in.spin.read_data
@@ -0,0 +1,45 @@
+units metal
+dimension 3
+boundary p p p
+
+atom_style spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+read_data Norm_randXY_8x8x32.data
+
+mass 1 58.93
+
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
+
+neighbor 1.0 bin
+neigh_modify every 1 check no delay 0
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# define outputs and computes
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo 10
+thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify format float %20.15g
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 100
diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart
new file mode 100644
index 0000000000000000000000000000000000000000..a1198ccf9351e07e8ae6784a49edece5dcbeab39
--- /dev/null
+++ b/examples/SPIN/read_restart/in.spin.restart
@@ -0,0 +1,49 @@
+# start a spin-lattice simulation from a data file
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+read_restart restart_hcp_cobalt.equil
+
+# setting mass, mag. moments, and interactions
+
+mass 1 58.93
+
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+
+neighbor 1.0 bin
+neigh_modify every 1 check no delay 0
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# define outputs
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo 10
+thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify format float %20.15g
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 100
diff --git a/examples/SPIN/read_restart/in.spin.write_restart b/examples/SPIN/read_restart/in.spin.write_restart
new file mode 100644
index 0000000000000000000000000000000000000000..84fea24611540156a0fdd9d1863d1b745aae67ef
--- /dev/null
+++ b/examples/SPIN/read_restart/in.spin.write_restart
@@ -0,0 +1,55 @@
+# fcc cobalt in a 3d periodic box
+
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice hcp 2.5071
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+create_atoms 1 box
+
+# setting mass, mag. moments, and interactions for cobalt
+
+mass 1 58.93
+
+set group all spin/random 31 1.72
+
+pair_style spin/exchange 4.0
+pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 100.0 0.01 21
+
+fix 3 all nve/spin lattice no
+timestep 0.0001
+
+# compute and output options
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_emag temp etotal
+thermo 100
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 1000
+write_restart restart_hcp_cobalt.equil
+
diff --git a/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1 b/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..405be50bd987b18e6353ae8bd00bc6788c208247
--- /dev/null
+++ b/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1
@@ -0,0 +1,112 @@
+LAMMPS (11 May 2018)
+units metal
+dimension 3
+boundary p p p
+
+atom_style spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+read_data Norm_randXY_8x8x32.data
+ orthogonal box = (0 0 0) to (28.32 28.32 113.28)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 8192 atoms
+
+mass 1 58.93
+
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
+
+neighbor 1.0 bin
+neigh_modify every 1 check no delay 0
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# define outputs and computes
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo 10
+thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify format float %20.15g
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 100
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check no
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 7.49954
+ ghost atom cutoff = 7.49954
+ binsize = 3.74977, bins = 8 8 31
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair eam/alloy, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+ (2) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 18.68 | 18.68 | 18.68 Mbytes
+Step Time v_magnorm v_emag v_tmag Temp TotEng
+ 0 0 0.980832325249102 -2984.9466433509 51.7121203365409 0 -38881.8459242429
+ 10 0.001 0.980832325038224 -2984.94800197308 52.2550760237226 0.00128259392155095 -38881.8459243688
+ 20 0.002 0.980832322622779 -2984.95196908579 53.4253029071033 0.0050206854169363 -38881.8459246487
+ 30 0.003 0.980832317889283 -2984.95826684048 55.1488791221993 0.0109316238061975 -38881.8459250502
+ 40 0.004 0.980832310888481 -2984.96649810512 57.3217709603901 0.0186091353316915 -38881.8459255204
+ 50 0.005 0.980832301939686 -2984.97619813381 59.8271487572311 0.0275752699737783 -38881.8459260027
+ 60 0.006 0.980832291654664 -2984.98688847988 62.5518654049861 0.0373348857300743 -38881.8459264498
+ 70 0.007 0.980832280861627 -2984.99812400566 65.3978892661935 0.0474235455824994 -38881.845926824
+ 80 0.008 0.980832270462785 -2985.00952679611 68.286219599829 0.0574425858114516 -38881.8459271072
+ 90 0.009 0.980832261284587 -2985.02080458573 71.1539714621652 0.0670788260497413 -38881.8459272915
+ 100 0.01 0.980832253960703 -2985.03175506188 73.9486358176052 0.0761100787140068 -38881.8459273845
+Loop time of 12.4286 on 1 procs for 100 steps with 8192 atoms
+
+Performance: 0.070 ns/day, 345.239 hours/ns, 8.046 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 4.0123 | 4.0123 | 4.0123 | 0.0 | 32.28
+Neigh | 3.005 | 3.005 | 3.005 | 0.0 | 24.18
+Comm | 0.041798 | 0.041798 | 0.041798 | 0.0 | 0.34
+Output | 1.8465 | 1.8465 | 1.8465 | 0.0 | 14.86
+Modify | 3.5157 | 3.5157 | 3.5157 | 0.0 | 28.29
+Other | | 0.007261 | | | 0.06
+
+Nlocal: 8192 ave 8192 max 8192 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 14621 ave 14621 max 14621 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 573440 ave 573440 max 573440 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 1.14688e+06 ave 1.14688e+06 max 1.14688e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1146880
+Ave neighs/atom = 140
+Neighbor list builds = 100
+Dangerous builds not checked
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:12
diff --git a/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..56fed3530760762fa2131929f31cb8343daac0e0
--- /dev/null
+++ b/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4
@@ -0,0 +1,112 @@
+LAMMPS (11 May 2018)
+units metal
+dimension 3
+boundary p p p
+
+atom_style spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+read_data Norm_randXY_8x8x32.data
+ orthogonal box = (0 0 0) to (28.32 28.32 113.28)
+ 1 by 1 by 4 MPI processor grid
+ reading atoms ...
+ 8192 atoms
+
+mass 1 58.93
+
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
+
+neighbor 1.0 bin
+neigh_modify every 1 check no delay 0
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# define outputs and computes
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo 10
+thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify format float %20.15g
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 100
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check no
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 7.49954
+ ghost atom cutoff = 7.49954
+ binsize = 3.74977, bins = 8 8 31
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair eam/alloy, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+ (2) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.883 | 7.994 | 8.25 Mbytes
+Step Time v_magnorm v_emag v_tmag Temp TotEng
+ 0 0 0.980832325249103 -2984.9466433509 51.7121203365411 0 -38881.8459242507
+ 10 0.001 0.980832325329477 -2984.94800197307 52.2550778515409 0.00128259391683994 -38881.8459243698
+ 20 0.002 0.980832324654401 -2984.95196908569 53.4253110612179 0.00502068532291255 -38881.8459246487
+ 30 0.003 0.98083232312993 -2984.95826683995 55.148898005011 0.0109316232931419 -38881.84592505
+ 40 0.004 0.980832320808156 -2984.9664981035 57.3218040934977 0.0186091337978305 -38881.8459255198
+ 50 0.005 0.980832317596783 -2984.97619813016 59.827198436387 0.0275752665472358 -38881.8459260035
+ 60 0.006 0.980832313514709 -2984.98688847322 62.5519331668858 0.037334879488755 -38881.84592645
+ 70 0.007 0.980832309220414 -2984.99812399537 65.3979760533737 0.0474235360022736 -38881.8459268243
+ 80 0.008 0.980832304490479 -2985.00952678209 68.2863250613635 0.0574425728014485 -38881.8459271068
+ 90 0.009 0.980832299379824 -2985.02080456789 71.1540940309591 0.0670788096168283 -38881.8459272917
+ 100 0.01 0.980832294622694 -2985.03175503971 73.9487734241296 0.0761100584457276 -38881.8459273851
+Loop time of 3.6612 on 4 procs for 100 steps with 8192 atoms
+
+Performance: 0.236 ns/day, 101.700 hours/ns, 27.313 timesteps/s
+98.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.0622 | 1.076 | 1.0936 | 1.1 | 29.39
+Neigh | 0.77462 | 0.79542 | 0.81798 | 1.9 | 21.73
+Comm | 0.024701 | 0.066122 | 0.10261 | 11.1 | 1.81
+Output | 0.50304 | 0.51253 | 0.52111 | 0.9 | 14.00
+Modify | 1.2006 | 1.2082 | 1.2205 | 0.7 | 33.00
+Other | | 0.002962 | | | 0.08
+
+Nlocal: 2048 ave 2095 max 1981 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Nghost: 5765 ave 5832 max 5718 min
+Histogram: 1 0 0 2 0 0 0 0 0 1
+Neighs: 143360 ave 146361 max 139058 min
+Histogram: 1 0 0 0 0 0 1 1 0 1
+FullNghs: 286720 ave 293300 max 277340 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+
+Total # of neighbors = 1146880
+Ave neighs/atom = 140
+Neighbor list builds = 100
+Dangerous builds not checked
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:03
diff --git a/examples/SPIN/read_restart/log.11May18.spin.restart.g++.1 b/examples/SPIN/read_restart/log.11May18.spin.restart.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..16eb7c3f5e9ccf9d72f69b6ac90a2a43cfe6d33b
--- /dev/null
+++ b/examples/SPIN/read_restart/log.11May18.spin.restart.g++.1
@@ -0,0 +1,117 @@
+LAMMPS (11 May 2018)
+# start a spin-lattice simulation from a data file
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+read_restart restart_hcp_cobalt.equil
+ restoring atom style spin from restart
+ orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
+ 1 by 1 by 1 MPI processor grid
+ restoring pair style spin/exchange from restart
+ 500 atoms
+
+# setting mass, mag. moments, and interactions
+
+mass 1 58.93
+
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+
+neighbor 1.0 bin
+neigh_modify every 1 check no delay 0
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# define outputs
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo 10
+thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify format float %20.15g
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 100
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check no
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 7.49954
+ ghost atom cutoff = 7.49954
+ binsize = 3.74977, bins = 4 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair eam/alloy, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+ (2) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 Mbytes
+Step Time v_magnorm v_emag v_tmag Temp TotEng
+ 1000 0 0.106120063678768 -11.8110267448938 5244.87332482316 0 -2206.81097898043
+ 1010 0.001 0.106120047478105 -11.8198467887534 5263.87502105137 0.136650312456579 -2206.81097929055
+ 1020 0.002 0.106120026430373 -11.8460960518731 5267.29822866382 0.542282409605327 -2206.81098022997
+ 1030 0.003 0.106120005015917 -11.8891434078861 5252.95323564256 1.204018338139 -2206.81098172551
+ 1040 0.004 0.106119988532653 -11.9479778701641 5220.88508622311 2.10120884995911 -2206.81098371047
+ 1050 0.005 0.10611998133687 -12.021242685853 5172.58549378915 3.20622445795757 -2206.81098610701
+ 1060 0.006 0.10611998489458 -12.107271344148 5110.57395203849 4.48535975411235 -2206.81098879725
+ 1070 0.007 0.106119996964771 -12.204156761765 5038.48903231346 5.9003121044977 -2206.81099161183
+ 1080 0.008 0.106120013042521 -12.3098695046152 4961.0327167967 7.4104497466856 -2206.81099434653
+ 1090 0.009 0.106120029236234 -12.4224157835754 4883.3210922213 8.97568980540163 -2206.81099680117
+ 1100 0.01 0.106120044071404 -12.5400036896932 4809.88136080052 10.559459821976 -2206.81099883104
+Loop time of 0.833234 on 1 procs for 100 steps with 500 atoms
+
+Performance: 1.037 ns/day, 23.145 hours/ns, 120.014 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.26558 | 0.26558 | 0.26558 | 0.0 | 31.87
+Neigh | 0.21352 | 0.21352 | 0.21352 | 0.0 | 25.62
+Comm | 0.0057988 | 0.0057988 | 0.0057988 | 0.0 | 0.70
+Output | 0.12463 | 0.12463 | 0.12463 | 0.0 | 14.96
+Modify | 0.22275 | 0.22275 | 0.22275 | 0.0 | 26.73
+Other | | 0.0009537 | | | 0.11
+
+Nlocal: 500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 2534 ave 2534 max 2534 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 36500 ave 36500 max 36500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 73000 ave 73000 max 73000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 73000
+Ave neighs/atom = 146
+Neighbor list builds = 100
+Dangerous builds not checked
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/SPIN/read_restart/log.11May18.spin.restart.g++.4 b/examples/SPIN/read_restart/log.11May18.spin.restart.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..f93605a10a2e28eb923241d1fc629eea81ecf31f
--- /dev/null
+++ b/examples/SPIN/read_restart/log.11May18.spin.restart.g++.4
@@ -0,0 +1,118 @@
+LAMMPS (11 May 2018)
+# start a spin-lattice simulation from a data file
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+read_restart restart_hcp_cobalt.equil
+WARNING: Restart file used different # of processors (../read_restart.cpp:723)
+ restoring atom style spin from restart
+ orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
+ 1 by 2 by 2 MPI processor grid
+ restoring pair style spin/exchange from restart
+ 500 atoms
+
+# setting mass, mag. moments, and interactions
+
+mass 1 58.93
+
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+
+neighbor 1.0 bin
+neigh_modify every 1 check no delay 0
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 0.0 0.0 21
+
+fix 3 all nve/spin lattice yes
+timestep 0.0001
+
+# define outputs
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo 10
+thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify format float %20.15g
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 100
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check no
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 7.49954
+ ghost atom cutoff = 7.49954
+ binsize = 3.74977, bins = 4 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair eam/alloy, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+ (2) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.203 | 6.203 | 6.203 Mbytes
+Step Time v_magnorm v_emag v_tmag Temp TotEng
+ 1000 0 0.106120063678768 -11.8110267448939 5244.87332482316 0 -2206.81097898003
+ 1010 0.001 0.106120030254187 -11.8198467883806 5263.87550015043 0.136650306637598 -2206.81097929055
+ 1020 0.002 0.106119996655714 -11.8460960476455 5267.299198699 0.542282344092749 -2206.81098022997
+ 1030 0.003 0.106119967407682 -11.8891433919665 5252.95473019843 1.20401809237154 -2206.81098172552
+ 1040 0.004 0.106119960016585 -11.9479778326021 5220.88686874944 2.10120827278397 -2206.81098371049
+ 1050 0.005 0.106119961252471 -12.0212426191481 5172.58712301374 3.20622343988728 -2206.81098610703
+ 1060 0.006 0.106119967598995 -12.1072712483404 5110.57504803718 4.48535830705751 -2206.81098879724
+ 1070 0.007 0.106119967669058 -12.2041566468564 5038.48927079832 5.90031039867811 -2206.81099161179
+ 1080 0.008 0.106119969263395 -12.3098693905406 4961.03212459716 7.41044810751949 -2206.8109943465
+ 1090 0.009 0.106119960964075 -12.4224156966204 4883.31968289062 8.97568865379831 -2206.81099680112
+ 1100 0.01 0.106119945605273 -12.5400036591612 4809.87930844463 10.5594596175303 -2206.81099883101
+Loop time of 0.304678 on 4 procs for 100 steps with 500 atoms
+
+Performance: 2.836 ns/day, 8.463 hours/ns, 328.215 timesteps/s
+98.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.071445 | 0.073018 | 0.074151 | 0.4 | 23.97
+Neigh | 0.054448 | 0.055709 | 0.057528 | 0.5 | 18.28
+Comm | 0.0061178 | 0.0074609 | 0.0090766 | 1.2 | 2.45
+Output | 0.037489 | 0.038586 | 0.039952 | 0.5 | 12.66
+Modify | 0.12826 | 0.12954 | 0.13065 | 0.3 | 42.52
+Other | | 0.0003686 | | | 0.12
+
+Nlocal: 125 ave 129 max 120 min
+Histogram: 1 0 0 0 1 0 0 1 0 1
+Nghost: 1387 ave 1392 max 1383 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
+Neighs: 9125 ave 9428 max 8740 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+FullNghs: 18250 ave 18834 max 17520 min
+Histogram: 1 0 0 0 1 0 0 1 0 1
+
+Total # of neighbors = 73000
+Ave neighs/atom = 146
+Neighbor list builds = 100
+Dangerous builds not checked
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1 b/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..c3be90cb505bace4db678ff8fb4f94d5dce948d2
--- /dev/null
+++ b/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1
@@ -0,0 +1,119 @@
+LAMMPS (11 May 2018)
+# fcc cobalt in a 3d periodic box
+
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice hcp 2.5071
+Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
+ 1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 500 atoms
+ Time spent = 0.00027585 secs
+
+# setting mass, mag. moments, and interactions for cobalt
+
+mass 1 58.93
+
+set group all spin/random 31 1.72
+ 500 settings made for spin/random
+
+pair_style spin/exchange 4.0
+pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 100.0 0.01 21
+
+fix 3 all nve/spin lattice no
+timestep 0.0001
+
+# compute and output options
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_emag temp etotal
+thermo 100
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 1000
+Neighbor list info ...
+ update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 4.1
+ ghost atom cutoff = 4.1
+ binsize = 2.05, bins = 7 11 10
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
+Step Time v_magnorm v_emag Temp TotEng
+ 0 0 0.076558814 1.7982359 0 1.7982359
+ 100 0.01 0.079107243 0.56368447 0 0.56368447
+ 200 0.02 0.08225862 -0.42421042 0 -0.42421042
+ 300 0.03 0.08397714 -1.4964948 0 -1.4964948
+ 400 0.04 0.084704989 -2.6740652 0 -2.6740652
+ 500 0.05 0.087486342 -4.2043382 0 -4.2043382
+ 600 0.06 0.09187261 -5.6687169 0 -5.6687169
+ 700 0.07 0.096925249 -6.937499 0 -6.937499
+ 800 0.08 0.098988236 -8.2456715 0 -8.2456715
+ 900 0.09 0.10434092 -10.111953 0 -10.111953
+ 1000 0.1 0.10612006 -11.811027 0 -11.811027
+Loop time of 2.60215 on 1 procs for 1000 steps with 500 atoms
+
+Performance: 3.320 ns/day, 7.228 hours/ns, 384.297 timesteps/s
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.35178 | 0.35178 | 0.35178 | 0.0 | 13.52
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 0.55
+Output | 1.2046 | 1.2046 | 1.2046 | 0.0 | 46.29
+Modify | 1.0274 | 1.0274 | 1.0274 | 0.0 | 39.48
+Other | | 0.004006 | | | 0.15
+
+Nlocal: 500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 1221 ave 1221 max 1221 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 10000 ave 10000 max 10000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 10000
+Ave neighs/atom = 20
+Neighbor list builds = 0
+Dangerous builds = 0
+write_restart restart_hcp_cobalt.equil
+
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:02
diff --git a/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4 b/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..e54299b9ddbef2d6328c7d4cc1b62c212ddcc019
--- /dev/null
+++ b/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4
@@ -0,0 +1,119 @@
+LAMMPS (11 May 2018)
+# fcc cobalt in a 3d periodic box
+
+units metal
+atom_style spin
+
+dimension 3
+boundary p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify map array
+
+lattice hcp 2.5071
+Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
+region box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 1 box
+Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
+ 1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 500 atoms
+ Time spent = 0.000257969 secs
+
+# setting mass, mag. moments, and interactions for cobalt
+
+mass 1 58.93
+
+set group all spin/random 31 1.72
+ 500 settings made for spin/random
+
+pair_style spin/exchange 4.0
+pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
+
+neighbor 0.1 bin
+neigh_modify every 10 check yes delay 20
+
+fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 2 all langevin/spin 100.0 0.01 21
+
+fix 3 all nve/spin lattice no
+timestep 0.0001
+
+# compute and output options
+
+compute out_mag all compute/spin
+compute out_pe all pe
+compute out_ke all ke
+compute out_temp all temp
+
+variable magz equal c_out_mag[3]
+variable magnorm equal c_out_mag[4]
+variable emag equal c_out_mag[5]
+variable tmag equal c_out_mag[6]
+
+thermo_style custom step time v_magnorm v_emag temp etotal
+thermo 100
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 1000
+Neighbor list info ...
+ update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 4.1
+ ghost atom cutoff = 4.1
+ binsize = 2.05, bins = 7 11 10
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair spin/exchange, perpetual
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes
+Step Time v_magnorm v_emag Temp TotEng
+ 0 0 0.076558814 1.7982359 0 1.7982359
+ 100 0.01 0.081414414 0.70545723 0 0.70545723
+ 200 0.02 0.084519539 -0.33171078 0 -0.33171078
+ 300 0.03 0.089334139 -1.3988283 0 -1.3988283
+ 400 0.04 0.092873722 -2.8519371 0 -2.8519371
+ 500 0.05 0.0970839 -4.1531164 0 -4.1531164
+ 600 0.06 0.099626132 -5.7993765 0 -5.7993765
+ 700 0.07 0.10467169 -7.3011333 0 -7.3011333
+ 800 0.08 0.10893493 -8.6918141 0 -8.6918141
+ 900 0.09 0.11389657 -10.236174 0 -10.236174
+ 1000 0.1 0.1180057 -11.896933 0 -11.896933
+Loop time of 1.05012 on 4 procs for 1000 steps with 500 atoms
+
+Performance: 8.228 ns/day, 2.917 hours/ns, 952.272 timesteps/s
+98.1% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.08972 | 0.090456 | 0.091872 | 0.3 | 8.61
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.016958 | 0.018047 | 0.019791 | 0.8 | 1.72
+Output | 0.36286 | 0.37483 | 0.38975 | 1.6 | 35.69
+Modify | 0.55131 | 0.56541 | 0.57702 | 1.3 | 53.84
+Other | | 0.001374 | | | 0.13
+
+Nlocal: 125 ave 125 max 125 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 597.5 ave 600 max 595 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 2500 ave 2500 max 2500 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 10000
+Ave neighs/atom = 20
+Neighbor list builds = 0
+Dangerous builds = 0
+write_restart restart_hcp_cobalt.equil
+
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:01
diff --git a/examples/SPIN/vmd/prepare_vmd.sh b/examples/SPIN/vmd/prepare_vmd.sh
new file mode 100755
index 0000000000000000000000000000000000000000..fa62c6e109d75315abbd26bb4467d7c5d02c9cb3
--- /dev/null
+++ b/examples/SPIN/vmd/prepare_vmd.sh
@@ -0,0 +1,91 @@
+#!/bin/bash
+# example prepare_vmd.sh /home/jtranch/Documents/lammps/src/dump_VSRSV.lammpstrj
+# you will get a return file
+
+echo "vmd script for file $1 is preparing..."
+
+timestamp(){
+ date +%s
+}
+
+TS=$(timestamp)
+FILE=view_${TS}.vmd
+
+cat >${FILE} <<EOF
+proc vmd_draw_arrow {mol start end} {
+ set middle [vecadd \$start [vecscale 0.9 [vecsub \$end \$start]]]
+ graphics \$mol cylinder \$start \$middle radius 0.05
+ graphics \$mol cone \$middle \$end radius 0.01 color 3
+}
+
+proc vmd_draw_vector {args} {
+ set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale <s>] [resolution <res>] [radius <r>] [filled <yes/no>]"}
+ # defaults
+ set scale 2.0
+ set res 50
+ set radius 0.1
+ set filled yes
+
+ if {[llength \$args] < 3} {
+ error "wrong # args: should be \$usage"
+ }
+ set mol [lindex \$args 0]
+ set center [lindex \$args 1]
+ set vector [lindex \$args 2]
+ if {[llength \$center] != 3 || [llength \$vector] != 3} {
+ error "wrong type of args: should be \$usage"
+ }
+
+ foreach {flag value} [lrange \$args 3 end] {
+ switch -glob \$flag {
+ scale {set scale \$value}
+ res* {set res \$value}
+ rad* {set radius \$value}
+ fill* {set filled \$value}
+ default {error "unknown option '\$flag': should be \$usage" }
+ }
+ }
+
+ set vechalf [vecscale [expr \$scale * 0.5] \$vector]
+ return [list \\
+ [graphics \$mol color yellow]\\
+ [graphics \$mol cylinder [vecsub \$center \$vechalf]\\
+ [vecadd \$center [vecscale 0.7 \$vechalf]] \\
+ radius \$radius resolution \$res filled \$filled] \\
+ [graphics \$mol color orange]\\
+ [graphics \$mol cone [vecadd \$center [vecscale 0.6 \$vechalf]] \\
+ [vecadd \$center \$vechalf] radius [expr \$radius * 2.5] \\
+ resolution \$res]]
+}
+
+proc vmd_draw_spin {args} {
+ global molid
+ graphics \$molid delete all
+ set frame [molinfo \$molid get frame]
+ set natoms [molinfo \$molid get numatoms]
+ for {set i 0} {\$i < \$natoms} {incr i} {
+ set sel [atomselect top "index \$i"]
+ set coords [lindex [\$sel get {x y z}] \$molid]
+ set velocities [lindex [\$sel get {vx vy vz}] \$molid]
+ draw vector \$coords \$velocities
+ set uvx [lindex [\$sel get {vx}] \$molid]
+ set uvy [lindex [\$sel get {vy}] \$molid]
+ set uvz [lindex [\$sel get {vz}] \$molid]
+ \$sel set user [vecadd [vecadd [vecscale \$uvy \$uvy] [vecscale \$uvz \$uvz] ] [vecscale \$uvx \$uvx]]
+ \$sel set user \$uvy
+ #draw vector \$coords {0.0 uvy 0.0}
+ }
+ #pbc box -color 3
+}
+
+proc enable_trace {} {
+ global vmd_frame
+ trace variable vmd_frame([molinfo top]) w vmd_draw_spin
+}
+
+set molid [mol addfile {$1} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all]
+scale by 0.5
+animate style Loop
+enable_trace
+EOF
+echo "$FILE is ready..."
diff --git a/examples/SPIN/vmd/vmd_nano.vmd b/examples/SPIN/vmd/vmd_nano.vmd
new file mode 100644
index 0000000000000000000000000000000000000000..f9e345427076250c5c98e96a9f9b625c6354947d
--- /dev/null
+++ b/examples/SPIN/vmd/vmd_nano.vmd
@@ -0,0 +1,79 @@
+proc vmd_draw_arrow {mol start end} {
+ set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]]
+ graphics $mol cylinder $start $middle radius 0.05
+ graphics $mol cone $middle $end radius 0.01 color 3
+}
+
+proc vmd_draw_vector {args} {
+ set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale <s>] [resolution <res>] [radius <r>] [filled <yes/no>]"}
+ # defaults
+ set scale 2.0
+ set res 50
+ set radius 0.1
+ set filled yes
+
+ if {[llength $args] < 3} {
+ error "wrong # args: should be $usage"
+ }
+ set mol [lindex $args 0]
+ set center [lindex $args 1]
+ set vector [lindex $args 2]
+ if {[llength $center] != 3 || [llength $vector] != 3} {
+ error "wrong type of args: should be $usage"
+ }
+
+ foreach {flag value} [lrange $args 3 end] {
+ switch -glob $flag {
+ scale {set scale $value}
+ res* {set res $value}
+ rad* {set radius $value}
+ fill* {set filled $value}
+ default {error "unknown option '$flag': should be $usage" }
+ }
+ }
+
+ set vechalf [vecscale [expr $scale * 0.5] $vector]
+ return [list \
+ [graphics $mol color yellow]\
+ [graphics $mol cylinder [vecsub $center $vechalf]\
+ [vecadd $center [vecscale 0.7 $vechalf]] \
+ radius $radius resolution $res filled $filled] \
+ [graphics $mol color orange]\
+ [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \
+ [vecadd $center $vechalf] radius [expr $radius * 2.5] \
+ resolution $res]]
+}
+
+proc vmd_draw_spin {args} {
+ global molid
+ graphics $molid delete all
+ set frame [molinfo $molid get frame]
+ set natoms [molinfo $molid get numatoms]
+ for {set i 0} {$i < $natoms} {incr i} {
+ set sel [atomselect top "index $i"]
+# set sel [atomselect top "index 1200"]
+ set coords [lindex [$sel get {x y z}] $molid]
+ set velocities [lindex [$sel get {vx vy vz}] $molid]
+ draw vector $coords $velocities
+ set uvx [lindex [$sel get {vx}] $molid]
+ set uvy [lindex [$sel get {vy}] $molid]
+ set uvz [lindex [$sel get {vz}] $molid]
+ $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]]
+ $sel set user $uvy
+ #draw vector $coords {0.0 uvy 0.0}
+ }
+ #pbc box -color 3
+}
+
+proc enable_trace {} {
+ global vmd_frame
+ trace variable vmd_frame([molinfo top]) w vmd_draw_spin
+ }
+
+set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all]
+scale by 0.5
+animate style Loop
+enable_trace
+
+
+
diff --git a/examples/USER/misc/entropy/Na_MendelevM_2014.eam.fs b/examples/USER/misc/entropy/Na_MendelevM_2014.eam.fs
new file mode 100644
index 0000000000000000000000000000000000000000..76ecae7b44401c7a2dc6380514ab33b9fc05f29a
--- /dev/null
+++ b/examples/USER/misc/entropy/Na_MendelevM_2014.eam.fs
@@ -0,0 +1,6006 @@
+Source: M.I. Mendelev, unpublished
+Contact information: mendelev@ameslab.gov
+Tuesday, Sep 2, 2014 The potential was taken from v1_4_bcc (in C:\SIMULATION.MD\Na\Results\v1_4)
+1 Na
+10000 1.00000000000000E-0002 10000 9.20000000000000E-0004 9.20000000000000E+0000
+11 2.29897700000000E+0001 4.22786798098572E+0000 bcc
+0 -1.00000000000000E-0001 -1.41421356237310E-0001 -1.73205080756888E-0001 -2.00000000000000E-0001
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diff --git a/examples/USER/misc/entropy/data.interface b/examples/USER/misc/entropy/data.interface
new file mode 100644
index 0000000000000000000000000000000000000000..a7d35a6e2cf7aa50b804f8ad4fb6f57335f33771
--- /dev/null
+++ b/examples/USER/misc/entropy/data.interface
@@ -0,0 +1,8211 @@
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+3183 2.9296851106627814e-01 -3.2442803991395510e+00 9.7366510653245675e-01
+3306 3.5818270919389352e+00 -3.5750612112734284e+00 1.4443826121511154e+00
+3560 4.3738909954356853e+00 -4.8125052127138943e+00 -2.5211912623104720e+00
+3085 5.3475882301508628e+00 -4.2408022628023092e+00 2.8635136565717958e+00
+3635 4.4614680716667365e+00 6.2902271235152298e+00 -5.0718257577217107e-01
+3697 -2.3133908750710659e+00 4.8943513150812494e+00 1.9433222354694877e+00
+3850 -2.3520082780840483e+00 -4.1382139646522829e+00 -4.2313549631213059e+00
+3572 5.2887124760018267e+00 -4.3056356137804634e+00 6.9026361811244985e-01
+2624 1.7265686526178390e+00 -1.5412180689889587e+00 -3.0934661542201152e+00
+3807 -5.4848006405032041e+00 2.8242358170289159e+00 4.0218318776038071e+00
+4057 -1.9436173231502683e+00 -6.4379617617013585e-01 2.9422585763085856e+00
+3575 4.8405797034935167e+00 1.8151525525656706e-01 -1.7336806690066728e+00
+3533 6.2985102473952148e+00 -3.8737828734077979e+00 5.9554831944004860e-01
+3749 -2.3060762715548426e+00 -1.5566670264415590e+00 7.6409930776677175e+00
+3628 1.1047697174211357e+00 4.5872009773756268e+00 -4.3312248695892714e+00
+3463 -4.0202543908176064e-01 1.0543123597897606e+00 -4.5095953260218593e+00
+3339 4.4461045576277334e+00 2.7023074862421219e+00 6.5761907532557173e-01
+3605 -1.9130986635970524e+00 3.9668547188660113e+00 -6.3242395502805584e+00
+3643 4.2561654139359133e+00 2.7079886942829829e+00 2.7399717274611493e+00
+3679 -2.1411701998224424e+00 -1.6132315381071032e+00 7.2516729511827427e-01
+3324 -8.2027537927136707e-01 -2.7694148205687066e+00 2.4736641085737388e+00
+3274 -4.4417852313637960e+00 -3.1061873476270003e+00 -4.2202494315305700e-01
+3779 -6.8867094633379926e+00 8.9727449535086627e+00 2.8636972542619379e+00
+621 3.0864972952518466e+00 -7.7377722234997837e-01 1.2106492653280587e-01
+3759 4.2946340382075698e+00 -2.7309518923249305e+00 -7.9384037173415658e+00
+3903 5.6188342028914784e+00 -2.7814248255132510e+00 -7.5133775402016285e+00
+3247 -1.6193326128196186e+00 -1.7233073750291210e+00 1.2558642428529292e+00
+3620 3.1413258846560623e+00 4.1189507481056093e+00 -6.3921202343711521e+00
+3984 1.3917530918758356e+00 -2.3497816055013883e+00 -1.4662677833340403e+00
+3359 -9.7958489915505709e-01 -7.9530975508665236e-01 3.6113761736403754e-01
+3728 4.3499495062909288e+00 -3.0962919910136191e+00 2.5291553497464387e+00
+3105 -2.1324777268885367e+00 4.6999502576160301e+00 -1.1831903765756278e+00
+2913 9.6792227860968549e-01 -8.2454190909792562e+00 -3.4600835572456634e+00
+105 1.1598974321010078e+00 6.6642846330522749e+00 -3.1397454859758240e+00
+3786 2.4337460674831185e-01 1.7007163465914101e+00 2.5520406588866820e+00
+4072 -4.0958048708482792e-01 1.1106824876365642e+00 3.0788300199054586e+00
+3160 -5.4524347356962517e+00 4.3156482789948143e+00 -1.3707562648323310e+00
+167 -3.7846180163481380e+00 6.0688805089413700e+00 -9.3209569588631103e-01
+193 -2.2590274085362330e+00 -3.0825410238075674e+00 2.7055352419861740e+00
+848 7.0018093775573365e-01 2.8058409327943159e+00 -2.8664598081555570e+00
+3993 -2.1133573700213573e+00 -3.5509555580404868e+00 1.6428703567042029e+00
+3781 -9.8115460551194134e-01 -3.3293080663104027e+00 -4.8282826681026414e+00
+9 -5.7488885085826680e-01 -3.8370861619809009e+00 -7.2892619744045950e+00
+3599 5.2833107352107955e+00 -8.2925617792090145e-01 -2.5358574431762029e+00
+3518 4.0580253230452010e+00 -3.0945361122357586e+00 -8.8323796705297763e-01
+4089 7.2248060554373073e+00 9.0480655644191388e-01 -9.6284911590930766e-01
+2593 3.2503133857492319e+00 -4.1972151630470256e+00 -1.7952974231313504e-01
diff --git a/examples/USER/misc/entropy/in.entropy b/examples/USER/misc/entropy/in.entropy
new file mode 100644
index 0000000000000000000000000000000000000000..2c25dac3205d885b2b84aa4c3aff7df5420bce74
--- /dev/null
+++ b/examples/USER/misc/entropy/in.entropy
@@ -0,0 +1,34 @@
+echo both
+
+units metal
+atom_style full
+
+read_data data.interface
+mass 1 22.98977
+
+neigh_modify delay 10 every 1
+pair_style eam/fs
+pair_coeff * * Na_MendelevM_2014.eam.fs Na
+timestep 0.002
+thermo 500
+
+neighbor 4. bin
+
+# Define computes
+# Global density, no average
+compute 1 all entropy/atom 0.25 7.75
+# Local density, no average
+compute 2 all entropy/atom 0.25 7.75 local yes
+# Global density, average over neighbors
+compute 3 all entropy/atom 0.25 7.75 avg yes 5.
+# Local density, average over neighbors
+compute 4 all entropy/atom 0.25 7.75 avg yes 5. local yes
+
+dump myDump all custom 500 dump.interface id type x y z c_1 c_2 c_3 c_4
+
+
+fix 1 all nph x 1. 1. 10.
+fix 2 all temp/csvr 350. 350. 0.1 64582
+
+run 1000
+
diff --git a/examples/USER/misc/entropy/log.entropy b/examples/USER/misc/entropy/log.entropy
new file mode 100644
index 0000000000000000000000000000000000000000..c380c62a731b77c6c83d3a36fc822b52843f8c17
--- /dev/null
+++ b/examples/USER/misc/entropy/log.entropy
@@ -0,0 +1,124 @@
+LAMMPS (30 Mar 2018)
+
+units metal
+atom_style full
+
+read_data data.interface
+Reading data file ...
+ triclinic box = (0 0 0) to (138.4 34.57 34.57) with tilt (0 0 0)
+ 4 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 4096 atoms
+ reading velocities ...
+ 4096 velocities
+Finding 1-2 1-3 1-4 neighbors ...
+ special bond factors lj: 0 0 0
+ special bond factors coul: 0 0 0
+ 0 = max # of 1-2 neighbors
+ 0 = max # of 1-3 neighbors
+ 0 = max # of 1-4 neighbors
+ 1 = max # of special neighbors
+mass 1 22.98977
+
+neigh_modify delay 10 every 1
+pair_style eam/fs
+pair_coeff * * Na_MendelevM_2014.eam.fs Na
+timestep 0.002
+thermo 500
+
+neighbor 4. bin
+
+# Define computes
+# Global density, no average
+compute 1 all entropy/atom 0.25 7.75
+# Local density, no average
+compute 2 all entropy/atom 0.25 7.75 local yes
+# Global density, average over neighbors
+compute 3 all entropy/atom 0.25 7.75 avg yes 5.
+# Local density, average over neighbors
+compute 4 all entropy/atom 0.25 7.75 avg yes 5. local yes
+
+dump myDump all custom 500 dump.interface id type x y z c_1 c_2 c_3 c_4
+
+
+fix 1 all nph x 1. 1. 10.
+fix 2 all temp/csvr 350. 350. 0.1 64582
+
+run 1000
+WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
+WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
+WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
+WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 13.2
+ ghost atom cutoff = 13.2
+ binsize = 6.6, bins = 21 6 6
+ 5 neighbor lists, perpetual/occasional/extra = 5 0 0
+ (1) pair eam/fs, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton/tri
+ stencil: half/bin/3d/newton/tri
+ bin: standard
+ (2) compute entropy/atom, perpetual
+ attributes: full, newton on, ghost
+ pair build: full/bin/ghost
+ stencil: full/ghost/bin/3d
+ bin: standard
+ (3) compute entropy/atom, perpetual, copy from (2)
+ attributes: full, newton on, ghost
+ pair build: copy
+ stencil: none
+ bin: none
+ (4) compute entropy/atom, perpetual, copy from (2)
+ attributes: full, newton on, ghost
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) compute entropy/atom, perpetual, copy from (2)
+ attributes: full, newton on, ghost
+ pair build: copy
+ stencil: none
+ bin: none
+Setting up Verlet run ...
+ Unit style : metal
+ Current step : 0
+ Time step : 0.002
+Per MPI rank memory allocation (min/avg/max) = 25.68 | 25.69 | 25.69 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 346.29871 -4285.222 0 -4101.9191 594.65353 165399.75
+ 500 359.33758 -4285.247 0 -4095.0423 471.98587 165847.18
+ 1000 348.99659 -4276.2274 0 -4091.4964 149.27188 166966.18
+Loop time of 5.3437 on 4 procs for 1000 steps with 4096 atoms
+
+Performance: 32.337 ns/day, 0.742 hours/ns, 187.136 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 4.2832 | 4.3257 | 4.3839 | 1.8 | 80.95
+Bond | 0.00018309 | 0.00019825 | 0.00021418 | 0.0 | 0.00
+Neigh | 0.42195 | 0.42512 | 0.42739 | 0.3 | 7.96
+Comm | 0.051679 | 0.1101 | 0.14916 | 10.8 | 2.06
+Output | 0.40909 | 0.4091 | 0.40911 | 0.0 | 7.66
+Modify | 0.060869 | 0.061921 | 0.06327 | 0.4 | 1.16
+Other | | 0.01161 | | | 0.22
+
+Nlocal: 1024 ave 1040 max 1001 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Nghost: 4614.25 ave 4700 max 4540 min
+Histogram: 1 1 0 0 0 0 0 1 0 1
+Neighs: 121747 ave 126398 max 116931 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+FullNghs: 243494 ave 252523 max 233842 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+
+Total # of neighbors = 973974
+Ave neighs/atom = 237.787
+Ave special neighs/atom = 0
+Neighbor list builds = 13
+Dangerous builds = 0
+
+Total wall time: 0:00:05
diff --git a/examples/latte/in.latte.water.ch4.consecutive.md b/examples/latte/in.latte.multiple
similarity index 100%
rename from examples/latte/in.latte.water.ch4.consecutive.md
rename to examples/latte/in.latte.multiple
diff --git a/examples/latte/latte.in b/examples/latte/latte.in
index de905f411e552a9639c7fb774e6b254a5baa7a19..f927313457cafdf39b762db9b73ec10dd77a82ab 100644
--- a/examples/latte/latte.in
+++ b/examples/latte/latte.in
@@ -9,7 +9,7 @@ LATTE INPUT FILE
#General controls
CONTROL{
- xControl= 1
+ XCONTROL= 1
BASISTYPE= NONORTHO
PARAMPATH= "./TBparam"
KBT= 0.0
diff --git a/examples/latte/log.21Jun18.latte.multiple.g++.1 b/examples/latte/log.21Jun18.latte.multiple.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..2c624e4371277f587328241857e38a7e354e719a
--- /dev/null
+++ b/examples/latte/log.21Jun18.latte.multiple.g++.1
@@ -0,0 +1,171 @@
+LAMMPS (22 Jun 2018)
+units metal
+atom_style full
+atom_modify sort 0 0.0 # turn off sorting of the coordinates
+
+read_data data.water
+ orthogonal box = (0 0 0) to (6.267 6.267 6.267)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 24 atoms
+ 0 = max # of 1-2 neighbors
+ 0 = max # of 1-3 neighbors
+ 0 = max # of 1-4 neighbors
+ 1 = max # of special neighbors
+
+# initialize system
+
+velocity all create 0.0 87287 loop geom
+
+pair_style zero 1.0
+pair_coeff * *
+
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+timestep 0.00025
+
+fix 1 all nve
+fix 2 all latte NULL
+fix_modify 2 energy yes
+
+thermo_style custom step temp pe etotal press
+
+# dynamics
+
+thermo 10
+run 10
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2
+ ghost atom cutoff = 2
+ binsize = 1, bins = 7 7 7
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair zero, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
+Step Temp PotEng TotEng Press
+ 0 0 -104.95596 -104.95596 48235.442
+ 10 336.53107 -105.96027 -104.95977 97996.851
+Loop time of 0.912921 on 1 procs for 10 steps with 24 atoms
+
+Performance: 0.237 ns/day, 101.436 hours/ns, 10.954 timesteps/s
+6614.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.00
+Bond | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.04
+Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01
+Modify | 0.91199 | 0.91199 | 0.91199 | 0.0 | 99.90
+Other | | 0.0003812 | | | 0.04
+
+Nlocal: 24 ave 24 max 24 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 71 ave 71 max 71 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 37 ave 37 max 37 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 37
+Ave neighs/atom = 1.54167
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# Clear up previus calculation
+
+clear
+
+# simple CH4 molecule with LATTE
+
+units metal
+atom_style full
+atom_modify sort 0 0.0 # turn off sorting of the coordinates
+
+read_data data.ch4
+ triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 5 atoms
+ 0 = max # of 1-2 neighbors
+ 0 = max # of 1-3 neighbors
+ 0 = max # of 1-4 neighbors
+ 1 = max # of special neighbors
+
+# initialize system
+
+velocity all create 0.0 87287 loop geom
+
+pair_style zero 1.0
+pair_coeff * *
+
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+timestep 0.00025
+
+fix 1 all nve
+
+fix 2 all latte NULL
+fix_modify 2 energy yes
+
+thermo_style custom step temp pe etotal press
+
+# dynamics
+
+thermo 10
+run 10
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2
+ ghost atom cutoff = 2
+ binsize = 1, bins = 20 13 12
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair zero, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton/tri
+ stencil: half/bin/3d/newton/tri
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.651 | 5.651 | 5.651 Mbytes
+Step Temp PotEng TotEng Press
+ 0 0 -23.980353 -23.980353 348.02716
+ 10 19.123149 -23.990297 -23.98041 18.774332
+Loop time of 0.0415399 on 1 procs for 10 steps with 5 atoms
+
+Performance: 5.200 ns/day, 4.616 hours/ns, 240.732 timesteps/s
+6674.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.01
+Bond | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.02
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.04
+Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05
+Modify | 0.041394 | 0.041394 | 0.041394 | 0.0 | 99.65
+Other | | 9.322e-05 | | | 0.22
+
+Nlocal: 5 ave 5 max 5 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 7 ave 7 max 7 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 10 ave 10 max 10 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 10
+Ave neighs/atom = 2
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:01
diff --git a/lib/gpu/Nvidia.makefile_multi b/lib/gpu/Nvidia.makefile_multi
index 5fb35cce3c30cdb55f5ca5ff76dcb0569c8d3920..94cfd4af6b8cd376a2c4497011f8ab71a7b63b5f 100644
--- a/lib/gpu/Nvidia.makefile_multi
+++ b/lib/gpu/Nvidia.makefile_multi
@@ -79,7 +79,10 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \
$(OBJ_DIR)/lal_lj_cubic.o $(OBJ_DIR)/lal_lj_cubic_ext.o \
$(OBJ_DIR)/lal_ufm.o $(OBJ_DIR)/lal_ufm_ext.o \
$(OBJ_DIR)/lal_dipole_long_lj.o $(OBJ_DIR)/lal_dipole_long_lj_ext.o \
- $(OBJ_DIR)/lal_lj_expand_coul_long.o $(OBJ_DIR)/lal_lj_expand_coul_long_ext.o
+ $(OBJ_DIR)/lal_lj_expand_coul_long.o $(OBJ_DIR)/lal_lj_expand_coul_long_ext.o \
+ $(OBJ_DIR)/lal_coul_long_cs.o $(OBJ_DIR)/lal_coul_long_cs_ext.o \
+ $(OBJ_DIR)/lal_born_coul_long_cs.o $(OBJ_DIR)/lal_born_coul_long_cs_ext.o \
+ $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o
CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \
$(OBJ_DIR)/atom.cubin $(OBJ_DIR)/atom_cubin.h \
@@ -137,7 +140,10 @@ CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \
$(OBJ_DIR)/lj_cubic.cubin $(OBJ_DIR)/lj_cubic_cubin.h \
$(OBJ_DIR)/ufm.cubin $(OBJ_DIR)/ufm_cubin.h \
$(OBJ_DIR)/dipole_long_lj.cubin $(OBJ_DIR)/dipole_long_lj_cubin.h \
- $(OBJ_DIR)/lj_expand_coul_long.cubin $(OBJ_DIR)/lj_expand_coul_long_cubin.h
+ $(OBJ_DIR)/lj_expand_coul_long.cubin $(OBJ_DIR)/lj_expand_coul_long_cubin.h \
+ $(OBJ_DIR)/coul_long_cs.cubin $(OBJ_DIR)/coul_long_cs_cubin.h \
+ $(OBJ_DIR)/born_coul_long_cs.cubin $(OBJ_DIR)/born_coul_long_cs_cubin.h \
+ $(OBJ_DIR)/born_coul_wolf_cs.cubin $(OBJ_DIR)/born_coul_wolf_cs_cubin.h
all: $(OBJ_DIR) $(GPU_LIB) $(EXECS)
@@ -837,6 +843,42 @@ $(OBJ_DIR)/lal_lj_expand_coul_long.o: $(ALL_H) lal_lj_expand_coul_long.h lal_lj_
$(OBJ_DIR)/lal_lj_expand_coul_long_ext.o: $(ALL_H) lal_lj_expand_coul_long.h lal_lj_expand_coul_long_ext.cpp lal_base_charge.h
$(CUDR) -o $@ -c lal_lj_expand_coul_long_ext.cpp -I$(OBJ_DIR)
+$(OBJ_DIR)/coul_long_cs.cubin: lal_coul_long_cs.cu lal_precision.h lal_preprocessor.h
+ $(CUDA) --fatbin -DNV_KERNEL -o $@ lal_coul_long_cs.cu
+
+$(OBJ_DIR)/coul_long_cs_cubin.h: $(OBJ_DIR)/coul_long_cs.cubin $(OBJ_DIR)/coul_long_cs.cubin
+ $(BIN2C) -c -n coul_long_cs $(OBJ_DIR)/coul_long_cs.cubin > $(OBJ_DIR)/coul_long_cs_cubin.h
+
+$(OBJ_DIR)/lal_coul_long_cs.o: $(ALL_H) lal_coul_long_cs.h lal_coul_long_cs.cpp $(OBJ_DIR)/coul_long_cs_cubin.h $(OBJ_DIR)/lal_base_charge.o $(OBJ_DIR)/lal_coul_long.o
+ $(CUDR) -o $@ -c lal_coul_long_cs.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_coul_long_cs_ext.o: $(ALL_H) lal_coul_long_cs.h lal_coul_long_cs_ext.cpp lal_coul_long.h
+ $(CUDR) -o $@ -c lal_coul_long_cs_ext.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/born_coul_long_cs.cubin: lal_born_coul_long_cs.cu lal_precision.h lal_preprocessor.h
+ $(CUDA) --fatbin -DNV_KERNEL -o $@ lal_born_coul_long_cs.cu
+
+$(OBJ_DIR)/born_coul_long_cs_cubin.h: $(OBJ_DIR)/born_coul_long_cs.cubin $(OBJ_DIR)/born_coul_long_cs.cubin
+ $(BIN2C) -c -n born_coul_long_cs $(OBJ_DIR)/born_coul_long_cs.cubin > $(OBJ_DIR)/born_coul_long_cs_cubin.h
+
+$(OBJ_DIR)/lal_born_coul_long_cs.o: $(ALL_H) lal_born_coul_long_cs.h lal_born_coul_long_cs.cpp $(OBJ_DIR)/born_coul_long_cs_cubin.h $(OBJ_DIR)/lal_base_charge.o $(OBJ_DIR)/lal_born_coul_long.o
+ $(CUDR) -o $@ -c lal_born_coul_long_cs.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_born_coul_long_cs_ext.o: $(ALL_H) lal_born_coul_long_cs.h lal_born_coul_long_cs_ext.cpp lal_born_coul_long.h
+ $(CUDR) -o $@ -c lal_born_coul_long_cs_ext.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/born_coul_wolf_cs.cubin: lal_born_coul_wolf_cs.cu lal_precision.h lal_preprocessor.h
+ $(CUDA) --fatbin -DNV_KERNEL -o $@ lal_born_coul_wolf_cs.cu
+
+$(OBJ_DIR)/born_coul_wolf_cs_cubin.h: $(OBJ_DIR)/born_coul_wolf_cs.cubin $(OBJ_DIR)/born_coul_wolf_cs.cubin
+ $(BIN2C) -c -n born_coul_wolf_cs $(OBJ_DIR)/born_coul_wolf_cs.cubin > $(OBJ_DIR)/born_coul_wolf_cs_cubin.h
+
+$(OBJ_DIR)/lal_born_coul_wolf_cs.o: $(ALL_H) lal_born_coul_wolf_cs.h lal_born_coul_wolf_cs.cpp $(OBJ_DIR)/born_coul_wolf_cs_cubin.h $(OBJ_DIR)/lal_base_charge.o $(OBJ_DIR)/lal_born_coul_wolf.o
+ $(CUDR) -o $@ -c lal_born_coul_wolf_cs.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o: $(ALL_H) lal_born_coul_wolf_cs.h lal_born_coul_wolf_cs_ext.cpp lal_born_coul_wolf.h
+ $(CUDR) -o $@ -c lal_born_coul_wolf_cs_ext.cpp -I$(OBJ_DIR)
+
$(BIN_DIR)/nvc_get_devices: ./geryon/ucl_get_devices.cpp $(NVD_H)
$(CUDR) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_CUDADR $(CUDA_LIB) -lcuda
diff --git a/lib/latte/Install.py b/lib/latte/Install.py
index 82936ecda4b248bfafc81c116d5eedcb7effec0b..e1ed9d4eaaf4c95c2d3f09b91dee4f9db4441702 100644
--- a/lib/latte/Install.py
+++ b/lib/latte/Install.py
@@ -4,7 +4,7 @@
# used to automate the steps described in the README file in this dir
from __future__ import print_function
-import sys,os,re,subprocess
+import sys,os,re,subprocess,hashlib
# help message
@@ -24,7 +24,7 @@ specify one or more options, order does not matter
-b = download and build the LATTE library
-p = specify folder of existing LATTE installation
-m = copy Makefile.lammps.suffix to Makefile.lammps
- -v = set version of LATTE library to download and set up (default = 1.1.1)
+ -v = set version of LATTE library to download and set up (default = 1.2.1)
Example:
@@ -36,6 +36,13 @@ make lib-latte args="-p $HOME/latte" # use existing LATTE installation
version = '1.2.1'
+# known checksums for different LATTE versions. used to validate the download.
+checksums = { \
+ '1.1.0' : '533635721ee222d0ed2925a18fb5b294', \
+ '1.2.0' : '68bf0db879da5e068a71281020239ae7', \
+ '1.2.1' : 'bed76e7e76c545c36dd848a8f1fd35eb' \
+ }
+
# print error message or help
def error(str=None):
@@ -91,6 +98,17 @@ def geturl(url,fname):
error("Failed to download source code with 'curl' or 'wget'")
return
+def checkmd5sum(md5sum,fname):
+ with open(fname,'rb') as fh:
+ m = hashlib.md5()
+ while True:
+ data = fh.read(81920)
+ if not data:
+ break
+ m.update(data)
+ fh.close()
+ return m.hexdigest() == md5sum
+
# parse args
args = sys.argv[1:]
@@ -144,7 +162,12 @@ if buildflag:
print("Downloading LATTE ...")
geturl(url,"LATTE.tar.gz")
- print("Unpacking LATTE zipfile ...")
+ # verify downloaded archive integrity via md5 checksum, if known.
+ if version in checksums:
+ if not checkmd5sum(checksums[version],'LATTE.tar.gz'):
+ error("Checksum for LATTE library does not match")
+
+ print("Unpacking LATTE ...")
if os.path.exists(lattedir):
cmd = 'rm -rf "%s"' % lattedir
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
@@ -162,7 +185,7 @@ if buildflag:
# create 3 links in lib/latte to LATTE dirs
# do this -b or -p is set
-
+
if buildflag or pathflag:
print("Creating links to LATTE files")
if os.path.isfile("includelink") or os.path.islink("includelink"):
diff --git a/potentials/BNCH.ILP b/potentials/BNCH.ILP
new file mode 100644
index 0000000000000000000000000000000000000000..3f38b5e35aea826c1732f61e68830cbedc874db0
--- /dev/null
+++ b/potentials/BNCH.ILP
@@ -0,0 +1,23 @@
+# Interlayer Potential (ILP) for graphene/graphene, graphene/hBN and hBN/hBN junctions
+#
+# Cite as Wengen Ouyang,Davide Mandelli, Michael Urbakh, Oded Hod, arXiv:1806.09555 (2018).
+#
+# ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************
+# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut
+C C 3.205843 7.511126 1.235334 1.528338E-5 37.530428 15.499947 0.7954443 3.681440 25.714535E3 1.0 2.0
+B B 3.143737 9.825139 1.936405 2.7848400 14.495957 15.199263 0.7834022 3.682950 49.498013E3 1.0 2.0
+N N 3.443196 7.084490 1.747349 2.9139991 46.508553 15.020370 0.8008370 3.551843 14.810151E3 1.0 2.0
+H H 3.974540 6.53799 1.080633 0.6700556 0.8333833 15.022371 0.7490632 2.767223 1.6159581E3 1.0 1.2
+C B 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0
+C N 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0
+B N 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0
+C H 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5
+B H 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 1.5
+N H 2.753464 8.226713 3.106390 0.8073613 0.3944229 15.033188 0.7451414 2.733583 3.8461530E3 1.0 1.5
+# Symmetric part
+B C 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0
+N C 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0
+N B 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0
+H C 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 2.2
+H B 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 2.2
+H N 2.753464 8.226713 3.106390 0.8073614 0.3944229 15.033188 0.7451414 2.733583 3.8461530E3 1.0 2.2
diff --git a/potentials/CH.KC b/potentials/CH.KC
new file mode 100644
index 0000000000000000000000000000000000000000..d2fe543cf8f11cd21581767edcb0ad0a1e93121f
--- /dev/null
+++ b/potentials/CH.KC
@@ -0,0 +1,9 @@
+# Refined parameters for Kolmogorov-Crespi Potential
+#
+# Cite as Wengen Ouyang,Davide Mandelli, Michael Urbakh, Oded Hod, arXiv:1806.09555 (2018).
+#
+# z0 C0 C2 C4 C delta lambda A S rcut
+C C 3.328819 21.847167 12.060173 4.711099 6.678908e-4 0.7718101 3.143921 12.660270 1.0 2.0
+C H 3.156492 37.400478 8.3910462e-3 55.06177 5.176215e-5 0.4437309 2.508847 11.479055 1.0 1.5
+H H 2.218816 4.5283006e-5 4.8685736e-5 2.027741 1.193945 0.8968523 0.238105 9.2194017e-5 1.0 1.2
+H C 3.156492 37.400478 8.3910462e-3 55.06177 5.176215e-5 0.4437309 2.508847 11.479055 1.0 2.2
diff --git a/python/lammps.py b/python/lammps.py
index 417427eb4b715bb64cdabeceb65b93ae036f492c..2f4ffb642ef084fbbd1b7567bfc363220288dafc 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -209,6 +209,7 @@ class lammps(object):
self.c_bigint = get_ctypes_int(self.extract_setting("bigint"))
self.c_tagint = get_ctypes_int(self.extract_setting("tagint"))
self.c_imageint = get_ctypes_int(self.extract_setting("imageint"))
+ self._installed_packages = None
# shut-down LAMMPS instance
@@ -235,7 +236,7 @@ class lammps(object):
if cmd: cmd = cmd.encode()
self.lib.lammps_command(self.lmp,cmd)
- if self.uses_exceptions and self.lib.lammps_has_error(self.lmp):
+ if self.has_exceptions and self.lib.lammps_has_error(self.lmp):
sb = create_string_buffer(100)
error_type = self.lib.lammps_get_last_error_message(self.lmp, sb, 100)
error_msg = sb.value.decode().strip()
@@ -562,13 +563,36 @@ class lammps(object):
shrinkexceed)
@property
- def uses_exceptions(self):
+ def has_exceptions(self):
""" Return whether the LAMMPS shared library was compiled with C++ exceptions handling enabled """
- try:
- if self.lib.lammps_has_error:
- return True
- except(AttributeError):
- return False
+ return self.lib.lammps_config_has_exceptions() != 0
+
+ @property
+ def has_gzip_support(self):
+ return self.lib.lammps_config_has_gzip_support() != 0
+
+ @property
+ def has_png_support(self):
+ return self.lib.lammps_config_has_png_support() != 0
+
+ @property
+ def has_jpeg_support(self):
+ return self.lib.lammps_config_has_jpeg_support() != 0
+
+ @property
+ def has_ffmpeg_support(self):
+ return self.lib.lammps_config_has_ffmpeg_support() != 0
+
+ @property
+ def installed_packages(self):
+ if self._installed_packages is None:
+ self._installed_packages = []
+ npackages = self.lib.lammps_config_package_count()
+ sb = create_string_buffer(100)
+ for idx in range(npackages):
+ self.lib.lammps_config_package_name(idx, sb, 100)
+ self._installed_packages.append(sb.value.decode())
+ return self._installed_packages
# -------------------------------------------------------------------------
# -------------------------------------------------------------------------
@@ -684,6 +708,12 @@ class Atom(object):
self.lmp.eval("vy[%d]" % self.index),
self.lmp.eval("vz[%d]" % self.index))
+ @velocity.setter
+ def velocity(self, value):
+ self.lmp.set("atom", self.index, "vx", value[0])
+ self.lmp.set("atom", self.index, "vy", value[1])
+ self.lmp.set("atom", self.index, "vz", value[2])
+
@property
def force(self):
return (self.lmp.eval("fx[%d]" % self.index),
@@ -714,6 +744,11 @@ class Atom2D(Atom):
return (self.lmp.eval("vx[%d]" % self.index),
self.lmp.eval("vy[%d]" % self.index))
+ @velocity.setter
+ def velocity(self, value):
+ self.lmp.set("atom", self.index, "vx", value[0])
+ self.lmp.set("atom", self.index, "vy", value[1])
+
@property
def force(self):
return (self.lmp.eval("fx[%d]" % self.index),
diff --git a/src/.gitignore b/src/.gitignore
index 3ae05079d211d2c043615cf93be2013449090506..058833ffb38dfca1ea188bebfe5522f943a1c6df 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -5,6 +5,7 @@
/lmp_*
/style_*.h
+/lmpinstalledpkgs.h
/*_gpu.h
/*_gpu.cpp
@@ -130,6 +131,27 @@
/pair_lj_charmmfsw_coul_long.cpp
/pair_lj_charmmfsw_coul_long.h
+/atom_vec_spin.cpp
+/atom_vec_spin.h
+/compute_spin.cpp
+/compute_spin.h
+/fix_langevin_spin.cpp
+/fix_langevin_spin.h
+/fix_nve_spin.cpp
+/fix_nve_spin.h
+/fix_precession_spin.cpp
+/fix_precession_spin.h
+/pair_spin.cpp
+/pair_spin.h
+/pair_spin_dmi.cpp
+/pair_spin_dmi.h
+/pair_spin_exchange.cpp
+/pair_spin_exchange.h
+/pair_spin_magelec.cpp
+/pair_spin_magelec.h
+/pair_spin_neel.cpp
+/pair_spin_neel.h
+
/angle_cg_cmm.cpp
/angle_cg_cmm.h
/angle_charmm.cpp
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index c6fab2a1b10f5d9f45c6bac72de82dd1ab5d8bf1..08c7468a4971a0fb1f00d8071f231b30d3e1e2c8 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -93,6 +93,8 @@ action domain_kokkos.cpp
action domain_kokkos.h
action fix_deform_kokkos.cpp
action fix_deform_kokkos.h
+action fix_enforce2d_kokkos.cpp
+action fix_enforce2d_kokkos.h
action fix_eos_table_rx_kokkos.cpp fix_eos_table_rx.cpp
action fix_eos_table_rx_kokkos.h fix_eos_table_rx.h
action fix_langevin_kokkos.cpp
diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..26075b269c1e5ad4b363a750d4e8d3ebf21580ab
--- /dev/null
+++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp
@@ -0,0 +1,168 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing authors: Stefan Paquay & Matthew Peterson (Brandeis University)
+------------------------------------------------------------------------- */
+
+#include "atom_masks.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "error.h"
+#include "fix_enforce2d_kokkos.h"
+
+
+using namespace LAMMPS_NS;
+
+
+template <class DeviceType>
+FixEnforce2DKokkos<DeviceType>::FixEnforce2DKokkos(LAMMPS *lmp, int narg, char **arg) :
+ FixEnforce2D(lmp, narg, arg)
+{
+ kokkosable = 1;
+ atomKK = (AtomKokkos *) atom;
+ execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+ datamask_read = V_MASK | F_MASK | OMEGA_MASK | MASK_MASK
+ | TORQUE_MASK | ANGMOM_MASK;
+
+ datamask_modify = V_MASK | F_MASK | OMEGA_MASK
+ | TORQUE_MASK | ANGMOM_MASK;
+}
+
+
+template <class DeviceType>
+void FixEnforce2DKokkos<DeviceType>::setup(int vflag)
+{
+ post_force(vflag);
+}
+
+
+template <class DeviceType>
+void FixEnforce2DKokkos<DeviceType>::post_force(int vflag)
+{
+ atomKK->sync(execution_space,datamask_read);
+
+ v = atomKK->k_v.view<DeviceType>();
+ f = atomKK->k_f.view<DeviceType>();
+
+ if( atomKK->omega_flag )
+ omega = atomKK->k_omega.view<DeviceType>();
+
+ if( atomKK->angmom_flag )
+ angmom = atomKK->k_angmom.view<DeviceType>();
+
+ if( atomKK->torque_flag )
+ torque = atomKK->k_torque.view<DeviceType>();
+
+
+ mask = atomKK->k_mask.view<DeviceType>();
+
+ int nlocal = atomKK->nlocal;
+ if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
+
+ int flag_mask = 0;
+ if( atomKK->omega_flag ) flag_mask |= 1;
+ if( atomKK->angmom_flag ) flag_mask |= 2;
+ if( atomKK->torque_flag ) flag_mask |= 4;
+
+ copymode = 1;
+ switch( flag_mask ){
+ case 0:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,0,0,0> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 1:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,1,0,0> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 2:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,0,1,0> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 3:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,1,1,0> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 4:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,0,0,1> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 5:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,1,0,1> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 6:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,0,1,1> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 7:{
+ FixEnforce2DKokkosPostForceFunctor<DeviceType,1,1,1> functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ default:
+ error->all(FLERR, "Flag in fix_enforce2d_kokkos outside of what it should be");
+ }
+ copymode = 0;
+
+ atomKK->modified(execution_space,datamask_modify);
+
+ for (int m = 0; m < nfixlist; m++) {
+ atomKK->sync(flist[m]->execution_space,flist[m]->datamask_read);
+ flist[m]->enforce2d();
+ atomKK->modified(flist[m]->execution_space,flist[m]->datamask_modify);
+ }
+
+}
+
+
+template <class DeviceType>
+template <int omega_flag, int angmom_flag, int torque_flag>
+void FixEnforce2DKokkos<DeviceType>::post_force_item( int i ) const
+{
+ if (mask[i] & groupbit){
+ v(i,2) = 0.0;
+ f(i,2) = 0.0;
+
+ if(omega_flag){
+ omega(i,0) = 0.0;
+ omega(i,1) = 0.0;
+ }
+
+ if(angmom_flag){
+ angmom(i,0) = 0.0;
+ angmom(i,1) = 0.0;
+ }
+
+ if(torque_flag){
+ torque(i,0) = 0.0;
+ torque(i,1) = 0.0;
+ }
+ }
+}
+
+
+namespace LAMMPS_NS {
+template class FixEnforce2DKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class FixEnforce2DKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/fix_enforce2d_kokkos.h b/src/KOKKOS/fix_enforce2d_kokkos.h
new file mode 100644
index 0000000000000000000000000000000000000000..520a58de04b51fa0547ab4b42796ebb53de4ec93
--- /dev/null
+++ b/src/KOKKOS/fix_enforce2d_kokkos.h
@@ -0,0 +1,84 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(enforce2d/kk,FixEnforce2DKokkos<LMPDeviceType>)
+FixStyle(enforce2d/kk/device,FixEnforce2DKokkos<LMPDeviceType>)
+FixStyle(enforce2d/kk/host,FixEnforce2DKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_FIX_ENFORCE2D_KOKKOS_H
+#define LMP_FIX_ENFORCE2D_KOKKOS_H
+
+#include "fix_enforce2d.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class FixEnforce2DKokkos : public FixEnforce2D {
+ public:
+ FixEnforce2DKokkos(class LAMMPS *, int, char **);
+ // ~FixEnforce2DKokkos() {}
+ void setup(int);
+ void post_force(int);
+
+ template <int omega_flag, int angmom_flag, int torque_flag>
+ KOKKOS_INLINE_FUNCTION
+ void post_force_item(const int i) const;
+
+ // void min_setup(int); Kokkos does not support minimization (yet)
+ // void min_post_force(int); Kokkos does not support minimization (yet)
+ // void post_force_respa(int, int, int); No RRESPA support yet.
+
+ private:
+ typename ArrayTypes<DeviceType>::t_v_array v;
+ typename ArrayTypes<DeviceType>::t_f_array f;
+
+ typename ArrayTypes<DeviceType>::t_v_array omega;
+ typename ArrayTypes<DeviceType>::t_v_array angmom;
+ typename ArrayTypes<DeviceType>::t_f_array torque;
+
+ typename ArrayTypes<DeviceType>::t_int_1d mask;
+};
+
+
+template <class DeviceType, int omega_flag, int angmom_flag, int torque_flag>
+struct FixEnforce2DKokkosPostForceFunctor {
+ typedef DeviceType device_type;
+ FixEnforce2DKokkos<DeviceType> c;
+
+ FixEnforce2DKokkosPostForceFunctor(FixEnforce2DKokkos<DeviceType>* c_ptr):
+ c(*c_ptr) {};
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(const int i) const {
+ c.template post_force_item <omega_flag, angmom_flag, torque_flag>(i);
+ }
+};
+
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Flag in fix_enforce2d_kokkos outside of what it should be
+
+LAMMPS developer-only error.
+
+*/
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index bb9f8ab417fab2f659f17f18b58ad38b51861279..e2e2e6f6de96197435a3bcb4dcca3af53ed3ec45 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -343,6 +343,7 @@ void PairReaxCKokkos<DeviceType>::init_md()
swa = control->nonb_low;
swb = control->nonb_cut;
+ enobondsflag = control->enobondsflag;
if (fabs(swa) > 0.01 )
error->warning(FLERR,"Warning: non-zero lower Taper-radius cutoff");
@@ -2272,12 +2273,12 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVF
int numbonds = d_bo_num[i];
e_lp = 0.0;
- if (numbonds > 0 || control->enobondsflag)
+ if (numbonds > 0 || enobondsflag)
e_lp = p_lp2 * d_Delta_lp[i] * inv_expvd2;
const F_FLOAT dElp = p_lp2 * inv_expvd2 + 75.0 * p_lp2 * d_Delta_lp[i] * expvd2 * inv_expvd2*inv_expvd2;
const F_FLOAT CElp = dElp * d_dDelta_lp[i];
- if (numbonds > 0 || control->enobondsflag)
+ if (numbonds > 0 || enobondsflag)
a_CdDelta[i] += CElp;
if (eflag) ev.ereax[0] += e_lp;
@@ -2314,7 +2315,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVF
const F_FLOAT inv_exp_ovun8 = 1.0 / (1.0 + exp_ovun8);
e_un = 0;
- if (numbonds > 0 || control->enobondsflag)
+ if (numbonds > 0 || enobondsflag)
e_un = -p_ovun5 * (1.0 - exp_ovun6) * inv_exp_ovun2n * inv_exp_ovun8;
if (eflag) ev.ereax[2] += e_un;
@@ -2334,7 +2335,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVF
// multibody forces
a_CdDelta[i] += CEover3;
- if (numbonds > 0 || control->enobondsflag)
+ if (numbonds > 0 || enobondsflag)
a_CdDelta[i] += CEunder3;
const int j_start = d_bo_first[i];
diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h
index 5175e274a8998f45ee6d8f40116f1bf47f671af3..5c96d44618361ca3828ba26ceb1738a1dac4de51 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.h
+++ b/src/KOKKOS/pair_reaxc_kokkos.h
@@ -427,7 +427,7 @@ class PairReaxCKokkos : public PairReaxC {
friend void pair_virial_fdotr_compute<PairReaxCKokkos>(PairReaxCKokkos*);
- int bocnt,hbcnt;
+ int bocnt,hbcnt,enobondsflag;
typedef LR_lookup_table_kk<DeviceType> LR_lookup_table_kk_DT;
diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp
index 4a3fc81f518393351cafa9b0b50f051280c9f358..18502dd0138d56fc6ebe73fa1f37461e5357c848 100644
--- a/src/LATTE/fix_latte.cpp
+++ b/src/LATTE/fix_latte.cpp
@@ -42,6 +42,13 @@ extern "C" {
int latte_abiversion();
}
+// the ABIVERSION number here must be kept consistent
+// with its counterpart in the LATTE library and the
+// prototype above. We want to catch mismatches with
+// a meaningful error messages, as they can cause
+// difficult to debug crashes or memory corruption.
+
+#define LATTE_ABIVERSION 20180622
#define INVOKED_PERATOM 8
/* ---------------------------------------------------------------------- */
@@ -55,7 +62,7 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
if (comm->nprocs != 1)
error->all(FLERR,"Fix latte currently runs only in serial");
- if (20180622 != latte_abiversion())
+ if (LATTE_ABIVERSION != latte_abiversion())
error->all(FLERR,"LAMMPS is linked against incompatible LATTE library");
if (narg != 4) error->all(FLERR,"Illegal fix latte command");
diff --git a/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl b/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl
new file mode 100644
index 0000000000000000000000000000000000000000..0f5087618ba749169e73a7ff45178f8d660f840b
--- /dev/null
+++ b/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl
@@ -0,0 +1,121 @@
+# g++_openmpi = OpenMPI with compiler set to GNU g++
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+#export OMPI_CXX = armclang++
+CC = mpicxx
+CCFLAGS = -O3 -mcpu=native
+SHFLAGS = -fPIC
+DEPFLAGS = -M
+
+LINK = mpicxx
+LINKFLAGS = -g -O
+LIB =
+SIZE = size
+
+ARCHIVE = ar
+ARFLAGS = -rc
+SHLIBFLAGS = -shared
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings, all OPTIONAL
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings
+# see possible settings in Section 2.2 (step 4) of manual
+
+LMP_INC = -DLAMMPS_GZIP
+
+# MPI library
+# see discussion in Section 2.2 (step 5) of manual
+# MPI wrapper compiler/linker can provide this info
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
+MPI_PATH =
+MPI_LIB =
+
+# FFT library
+# see discussion in Section 2.2 (step 6) of manaul
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC = -DFFT_FFTW
+FFT_PATH = -L$(ARMPL_LIBRARIES)
+FFT_LIB = -larmpl_lp64
+
+# JPEG and/or PNG library
+# see discussion in Section 2.2 (step 7) of manual
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =
+JPG_PATH =
+JPG_LIB =
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# do not edit this section
+
+include Makefile.package.settings
+include Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
+EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS)
+ $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+ $(SIZE) $(EXE)
+
+# Library targets
+
+lib: $(OBJ) $(EXTRA_LINK_DEPENDS)
+ $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib: $(OBJ) $(EXTRA_LINK_DEPENDS)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+ $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp $(EXTRA_CPP_DEPENDS)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp $(EXTRA_CPP_DEPENDS)
+ $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+%.o:%.cu $(EXTRA_CPP_DEPENDS)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+# Individual dependencies
+
+depend : fastdep.exe $(SRC)
+ @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
+
+fastdep.exe: ../DEPEND/fastdep.c
+ cc -O -o $@ $<
+
+sinclude .depend
diff --git a/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl b/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl
new file mode 100644
index 0000000000000000000000000000000000000000..c303a97e177109b3e73f2d85cb2112199c028c7a
--- /dev/null
+++ b/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl
@@ -0,0 +1,120 @@
+# arm_serial = Arm armclang compiler, no MPI
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC = armclang++
+CCFLAGS = -O3 -mcpu=native
+SHFLAGS = -fPIC
+DEPFLAGS = -M
+
+LINK = armclang++
+LINKFLAGS = -g -O
+LIB =
+SIZE = size
+
+ARCHIVE = ar
+ARFLAGS = -rc
+SHLIBFLAGS = -shared
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings, all OPTIONAL
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings
+# see possible settings in Section 2.2 (step 4) of manual
+
+LMP_INC = -DLAMMPS_GZIP
+
+# MPI library
+# see discussion in Section 2.2 (step 5) of manual
+# MPI wrapper compiler/linker can provide this info
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC = -I../STUBS
+MPI_PATH = -L../STUBS
+MPI_LIB = -lmpi_stubs
+
+# FFT library
+# see discussion in Section 2.2 (step 6) of manaul
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC = -DFFT_FFTW
+FFT_PATH = -L$(ARMPL_LIBRARIES)
+FFT_LIB = -larmpl_lp64
+
+# JPEG and/or PNG library
+# see discussion in Section 2.2 (step 7) of manual
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =
+JPG_PATH =
+JPG_LIB =
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# do not edit this section
+
+include Makefile.package.settings
+include Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
+EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS)
+ $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+ $(SIZE) $(EXE)
+
+# Library targets
+
+lib: $(OBJ) $(EXTRA_LINK_DEPENDS)
+ $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib: $(OBJ) $(EXTRA_LINK_DEPENDS)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+ $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp $(EXTRA_CPP_DEPENDS)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp $(EXTRA_CPP_DEPENDS)
+ $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+%.o:%.cu $(EXTRA_CPP_DEPENDS)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+# Individual dependencies
+
+depend : fastdep.exe $(SRC)
+ @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
+
+fastdep.exe: ../DEPEND/fastdep.c
+ cc -O -o $@ $<
+
+sinclude .depend
diff --git a/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl b/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl
new file mode 100644
index 0000000000000000000000000000000000000000..b3cc1f48a3887bf0a54838ea460a4a712e5c36af
--- /dev/null
+++ b/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl
@@ -0,0 +1,121 @@
+# g++_openmpi = OpenMPI with compiler set to GNU g++
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+export OMPI_CXX = g++
+CC = mpicxx
+CCFLAGS = -O3 -march=native -mcpu=native
+SHFLAGS = -fPIC
+DEPFLAGS = -M
+
+LINK = mpicxx
+LINKFLAGS = -O
+LIB =
+SIZE = size
+
+ARCHIVE = ar
+ARFLAGS = -rc
+SHLIBFLAGS = -shared
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings, all OPTIONAL
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings
+# see possible settings in Section 2.2 (step 4) of manual
+
+LMP_INC = -DLAMMPS_GZIP
+
+# MPI library
+# see discussion in Section 2.2 (step 5) of manual
+# MPI wrapper compiler/linker can provide this info
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
+MPI_PATH =
+MPI_LIB =
+
+# FFT library
+# see discussion in Section 2.2 (step 6) of manaul
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC = -DFFT_FFTW
+FFT_PATH = -L$(ARMPL_LIBRARIES)
+FFT_LIB = -larmpl_lp64
+
+# JPEG and/or PNG library
+# see discussion in Section 2.2 (step 7) of manual
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =
+JPG_PATH =
+JPG_LIB =
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# do not edit this section
+
+include Makefile.package.settings
+include Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
+EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS)
+ $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+ $(SIZE) $(EXE)
+
+# Library targets
+
+lib: $(OBJ) $(EXTRA_LINK_DEPENDS)
+ $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib: $(OBJ) $(EXTRA_LINK_DEPENDS)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+ $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp $(EXTRA_CPP_DEPENDS)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp $(EXTRA_CPP_DEPENDS)
+ $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+%.o:%.cu $(EXTRA_CPP_DEPENDS)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+# Individual dependencies
+
+depend : fastdep.exe $(SRC)
+ @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
+
+fastdep.exe: ../DEPEND/fastdep.c
+ cc -O -o $@ $<
+
+sinclude .depend
diff --git a/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl b/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl
new file mode 100644
index 0000000000000000000000000000000000000000..45c0bb162b2ff714cbae797ba7cd570ea9bf44f8
--- /dev/null
+++ b/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl
@@ -0,0 +1,120 @@
+# g++_serial = GNU g++ compiler, no MPI
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC = g++
+CCFLAGS = -O3 -march=native -mcpu=native
+SHFLAGS = -fPIC
+DEPFLAGS = -M
+
+LINK = g++
+LINKFLAGS = -O
+LIB =
+SIZE = size
+
+ARCHIVE = ar
+ARFLAGS = -rc
+SHLIBFLAGS = -shared
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings, all OPTIONAL
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings
+# see possible settings in Section 2.2 (step 4) of manual
+
+LMP_INC = -DLAMMPS_GZIP
+
+# MPI library
+# see discussion in Section 2.2 (step 5) of manual
+# MPI wrapper compiler/linker can provide this info
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC = -I../STUBS
+MPI_PATH = -L../STUBS
+MPI_LIB = -lmpi_stubs
+
+# FFT library
+# see discussion in Section 2.2 (step 6) of manaul
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC = -DFFT_FFTW
+FFT_PATH = -L$(ARMPL_LIBRARIES)
+FFT_LIB = -larmpl_lp64
+
+# JPEG and/or PNG library
+# see discussion in Section 2.2 (step 7) of manual
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =
+JPG_PATH =
+JPG_LIB =
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# do not edit this section
+
+include Makefile.package.settings
+include Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
+EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS)
+ $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+ $(SIZE) $(EXE)
+
+# Library targets
+
+lib: $(OBJ) $(EXTRA_LINK_DEPENDS)
+ $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib: $(OBJ) $(EXTRA_LINK_DEPENDS)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+ $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp $(EXTRA_CPP_DEPENDS)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp $(EXTRA_CPP_DEPENDS)
+ $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+%.o:%.cu $(EXTRA_CPP_DEPENDS)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+# Individual dependencies
+
+depend : fastdep.exe $(SRC)
+ @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
+
+fastdep.exe: ../DEPEND/fastdep.c
+ cc -O -o $@ $<
+
+sinclude .depend
diff --git a/src/MAKE/MACHINES/Makefile.theta b/src/MAKE/MACHINES/Makefile.theta
new file mode 100644
index 0000000000000000000000000000000000000000..cad5a03b420274d6f99eed1f2a730ee671638eb9
--- /dev/null
+++ b/src/MAKE/MACHINES/Makefile.theta
@@ -0,0 +1,133 @@
+# knl = Flags for Knights Landing Xeon Phi Processor,Intel Compiler/MPI,MKL FFT
+# module load perftools-base perftools
+# make theta -j 8
+# pat_build -g mpi -u ./lmp_theta
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC = CC -mkl
+#OPTFLAGS = -O0
+OPTFLAGS = -xMIC-AVX512 -O3 -fp-model fast=2 -no-prec-div -qoverride-limits
+CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -qno-offload \
+ -fno-alias -ansi-alias -restrict $(OPTFLAGS)
+#CCFLAGS += -DLMP_INTEL_NO_TBB
+#CCFLAGS += -DLAMMPS_BIGBIG
+#CCFLAGS += -D_USE_PAPI
+#CCFLAGS += -D_USE_CRAYPAT_API
+SHFLAGS = -fPIC
+DEPFLAGS = -M
+
+LINK = $(CC)
+LINKFLAGS = -g -qopenmp $(OPTFLAGS)
+LINKFLAGS += -dynamic
+LIB =
+#LIB += -L${TBBROOT}/lib/intel64/gcc4.7 -ltbbmalloc
+LIB += -ltbbmalloc
+#LIB += /soft/debuggers/forge-7.0-2017-02-16/lib/64/libdmallocthcxx.a -zmuldefs
+SIZE = size
+
+ARCHIVE = ar
+ARFLAGS = -rc
+SHLIBFLAGS = -shared
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings, all OPTIONAL
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings
+# see possible settings in Section 2.2 (step 4) of manual
+
+LMP_INC = -DLAMMPS_GZIP #-DLAMMPS_JPEG
+
+# MPI library
+# see discussion in Section 2.2 (step 5) of manual
+# MPI wrapper compiler/linker can provide this info
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
+MPI_PATH =
+MPI_LIB =
+
+# FFT library
+# see discussion in Section 2.2 (step 6) of manaul
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC = -DFFT_MKL -DFFT_SINGLE
+FFT_PATH =
+FFT_LIB = -L$(MKLROOT)/lib/intel64/ -Wl,--start-group -lmkl_intel_ilp64 \
+ -lmkl_intel_thread -lmkl_core -Wl,--end-group
+
+# JPEG and/or PNG library
+# see discussion in Section 2.2 (step 7) of manual
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =
+JPG_PATH =
+JPG_LIB =
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# do not edit this section
+
+include Makefile.package.settings
+include Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE): $(OBJ)
+ $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+ $(SIZE) $(EXE)
+
+# Library targets
+
+lib: $(OBJ)
+ $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib: $(OBJ)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+ $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp
+ $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+%.o:%.cu
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+# Individual dependencies
+
+depend : fastdep.exe $(SRC)
+ @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
+
+fastdep.exe: ../DEPEND/fastdep.c
+ icc -O -o $@ $<
+
+sinclude .depend
diff --git a/src/Makefile b/src/Makefile
index d17a2ccbd99ecf0ff2c29b1626ebe1bdd3da39dc..948d203cfe078a51e70ca617375e0b90b44a3257 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -18,7 +18,7 @@ OBJDIR = Obj_$@
OBJSHDIR = Obj_shared_$@
SRC = $(wildcard *.cpp)
-INC = $(wildcard *.h)
+INC = $(filter-out lmpinstalledpkgs.h,$(wildcard *.h))
OBJ = $(SRC:.cpp=.o)
SRCLIB = $(filter-out main.cpp,$(SRC))
@@ -55,7 +55,7 @@ endif
PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
granular kim kokkos kspace latte manybody mc meam misc \
molecule mpiio mscg opt peri poems \
- python qeq reax replica rigid shock snap srd voronoi
+ python qeq reax replica rigid shock snap spin srd voronoi
PACKUSER = user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \
user-diffraction user-dpd user-drude user-eff user-fep user-h5md \
@@ -150,6 +150,21 @@ help:
for file in $$files; do head -1 $$file; done
@echo ''
+
+lmpinstalledpkgs.h: $(SRC) $(INC)
+ @echo 'Gathering installed package information (may take a little while)'
+ @echo '#ifndef LMP_INSTALLED_PKGS_H' > lmpinstalledpkgs.tmp
+ @echo '#define LMP_INSTALLED_PKGS_H' >> lmpinstalledpkgs.tmp
+ @echo 'const char * LAMMPS_NS::LAMMPS::installed_packages[] = {' >> lmpinstalledpkgs.tmp
+ @for p in $(PACKAGEUC) $(PACKUSERUC); do info=$$($(SHELL) Package.sh $$p installed); \
+ [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package \(.*\)"/"\1",/' >> lmpinstalledpkgs.tmp || :; done
+ @echo ' NULL };' >> lmpinstalledpkgs.tmp
+ @echo '#endif' >> lmpinstalledpkgs.tmp
+ @if [ -f lmpinstalledpkgs.h ]; \
+ then test "`diff --brief lmpinstalledpkgs.tmp lmpinstalledpkgs.h`" != "" && \
+ mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h || rm lmpinstalledpkgs.tmp ; \
+ else mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h ; fi
+
# Build LAMMPS in one of 4 modes
# exe = exe with static compile in Obj_machine (default)
# shexe = exe with shared compile in Obj_shared_machine
@@ -163,6 +178,8 @@ help:
-f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@
@if [ ! -d $(objdir) ]; then mkdir $(objdir); fi
@$(SHELL) Make.sh style
+ @$(MAKE) $(MFLAGS) lmpinstalledpkgs.h
+ @echo 'Compiling LAMMPS for machine $@'
@if [ -f MAKE/MACHINES/Makefile.$@ ]; \
then cp MAKE/MACHINES/Makefile.$@ $(objdir)/Makefile; fi
@if [ -f MAKE/OPTIONS/Makefile.$@ ]; \
diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp
index 9f018ad6029e4b30789037d3e05ff88912440dd6..cc5edaf3f52ebd4b248e81c696e559d8def017ae 100644
--- a/src/PYTHON/python_impl.cpp
+++ b/src/PYTHON/python_impl.cpp
@@ -344,7 +344,7 @@ void PythonImpl::invoke_function(int ifunc, char *result)
} else if (otype == DOUBLE) {
sprintf(result,"%.15g",PyFloat_AsDouble(pValue));
} else if (otype == STRING) {
- char *pystr = PY_STRING_AS_STRING(pValue);
+ const char *pystr = PY_STRING_AS_STRING(pValue);
if (pfuncs[ifunc].longstr)
strncpy(pfuncs[ifunc].longstr,pystr,pfuncs[ifunc].length_longstr);
else strncpy(result,pystr,VALUELENGTH-1);
diff --git a/src/Purge.list b/src/Purge.list
index 2e854ead3d577e4d6cb1a968e814f1cbdb954e65..402fc409e6069980a034b9cc83aefa4d06d3b6a0 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -1,6 +1,7 @@
# auto-generated style files
style_angle.h
style_atom.h
+style_body.h
style_bond.h
style_command.h
style_compute.h
@@ -12,10 +13,17 @@ style_integrate.h
style_kspace.h
style_minimize.h
style_pair.h
+style_reader.h
style_region.h
style_neigh_bin.h
style_neigh_pair.h
style_neigh_stencil.h
+style_nbin.h
+style_npair.h
+style_nstencil.h
+style_ntopo.h
+# other auto-generated files
+lmpinstalledpkgs.h
# deleted on 4 April 2018
pair_kim_version.h
# deleted on 15 December 2017
diff --git a/src/SPIN/README b/src/SPIN/README
new file mode 100644
index 0000000000000000000000000000000000000000..e371e3976746e4b900fca5d135e6dda30831aedd
--- /dev/null
+++ b/src/SPIN/README
@@ -0,0 +1,25 @@
+The SPIN package enables coupled spin dynamics and molecular
+dynamics simulations.
+
+The package provides the following features:
+
+* defining a classical magnetic atomic spin associated to each magnetic
+atom in the system
+* integrating the equations of motion for the coupled spin-lattice system
+* implementing magnetic pair interactions and magnetic forces
+* thermostating and applying a transverse damping to the magnetic spins
+* computing and outputing magnetic quantities
+
+The different options provided by this package are explained in the
+LAMMPS documentation.
+
+Once you have successfully built LAMMPS with this package, you can test
+it using one of the input files provided from the examples/SPIN dir:
+
+./lmp_serial < lammps/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
+
+
+== Credits and license ==
+
+The person who created this package is Julien Tranchida (jtranch at
+sandia.gov). You can contact him if you have questions.
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..8b47eff624c27535f6d1cb297a792de3aadf99ea
--- /dev/null
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -0,0 +1,952 @@
+/* ----------------------------------------------------------------------
+
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+ Contributing authors: Julien Tranchida (SNL)
+ Aidan Thompson (SNL)
+
+ Please cite the related publication:
+ Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
+ Massively parallel symplectic algorithm for coupled magnetic spin dynamics
+ and molecular dynamics. Journal of Computational Physics.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+#include "atom.h"
+#include "atom_vec_spin.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "fix.h"
+#include "memory.h"
+#include "modify.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
+{
+ molecular = 0;
+ mass_type = 1;
+ forceclearflag = 1;
+
+ comm_x_only = 0;
+ comm_f_only = 0;
+ size_forward = 7;
+ size_reverse = 6;
+ size_border = 10;
+ size_velocity = 3;
+ size_data_atom = 9;
+ size_data_vel = 4;
+ xcol_data = 4;
+
+ atom->sp_flag = 1;
+}
+
+
+/* ----------------------------------------------------------------------
+ grow atom arrays
+ n = 0 grows arrays by a chunk
+ n > 0 allocates arrays to size n
+------------------------------------------------------------------------- */
+
+void AtomVecSpin::grow(int n)
+{
+ if (n == 0) grow_nmax();
+ else nmax = n;
+ atom->nmax = nmax;
+ if (nmax < 0 || nmax > MAXSMALLINT)
+ error->one(FLERR,"Per-processor system is too big");
+
+ tag = memory->grow(atom->tag,nmax,"atom:tag");
+ type = memory->grow(atom->type,nmax,"atom:type");
+ mask = memory->grow(atom->mask,nmax,"atom:mask");
+ image = memory->grow(atom->image,nmax,"atom:image");
+
+ // allocating mech. quantities
+
+ x = memory->grow(atom->x,nmax,3,"atom:x");
+ v = memory->grow(atom->v,nmax,3,"atom:v");
+ f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
+
+ // allocating mag. quantities
+
+ sp = memory->grow(atom->sp,nmax,4,"atom:sp");
+ fm = memory->grow(atom->fm,nmax*comm->nthreads,3,"atom:fm");
+
+ if (atom->nextra_grow)
+ for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+ modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
+}
+
+/* ----------------------------------------------------------------------
+ reset local array ptrs
+------------------------------------------------------------------------- */
+
+void AtomVecSpin::grow_reset()
+{
+ tag = atom->tag; type = atom->type;
+ mask = atom->mask; image = atom->image;
+ x = atom->x; v = atom->v; f = atom->f;
+ sp = atom->sp; fm = atom->fm;
+}
+
+
+/* ----------------------------------------------------------------------
+ copy atom I info to atom J
+------------------------------------------------------------------------- */
+
+void AtomVecSpin::copy(int i, int j, int delflag)
+{
+ tag[j] = tag[i];
+ type[j] = type[i];
+ mask[j] = mask[i];
+ image[j] = image[i];
+ x[j][0] = x[i][0];
+ x[j][1] = x[i][1];
+ x[j][2] = x[i][2];
+ v[j][0] = v[i][0];
+ v[j][1] = v[i][1];
+ v[j][2] = v[i][2];
+
+ sp[j][0] = sp[i][0];
+ sp[j][1] = sp[i][1];
+ sp[j][2] = sp[i][2];
+ sp[j][3] = sp[i][3];
+
+ if (atom->nextra_grow)
+ for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+ modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecSpin::pack_comm(int n, int *list, double *buf,
+ int pbc_flag, int *pbc)
+{
+ int i,j,m;
+ double dx,dy,dz;
+
+ m = 0;
+ if (pbc_flag == 0) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0];
+ buf[m++] = x[j][1];
+ buf[m++] = x[j][2];
+ buf[m++] = sp[j][0];
+ buf[m++] = sp[j][1];
+ buf[m++] = sp[j][2];
+ buf[m++] = sp[j][3];
+ }
+ } else {
+ if (domain->triclinic == 0) {
+ dx = pbc[0]*domain->xprd;
+ dy = pbc[1]*domain->yprd;
+ dz = pbc[2]*domain->zprd;
+ } else {
+ dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+ dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+ dz = pbc[2]*domain->zprd;
+ }
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0] + dx;
+ buf[m++] = x[j][1] + dy;
+ buf[m++] = x[j][2] + dz;
+ buf[m++] = sp[j][0];
+ buf[m++] = sp[j][1];
+ buf[m++] = sp[j][2];
+ buf[m++] = sp[j][3];
+ }
+ }
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecSpin::pack_comm_vel(int n, int *list, double *buf,
+ int pbc_flag, int *pbc)
+{
+ int i,j,m;
+ double dx,dy,dz,dvx,dvy,dvz;
+
+ m = 0;
+ if (pbc_flag == 0) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0];
+ buf[m++] = x[j][1];
+ buf[m++] = x[j][2];
+ buf[m++] = sp[j][0];
+ buf[m++] = sp[j][1];
+ buf[m++] = sp[j][2];
+ buf[m++] = sp[j][3];
+ buf[m++] = v[j][0];
+ buf[m++] = v[j][1];
+ buf[m++] = v[j][2];
+ }
+ } else {
+ if (domain->triclinic == 0) {
+ dx = pbc[0]*domain->xprd;
+ dy = pbc[1]*domain->yprd;
+ dz = pbc[2]*domain->zprd;
+ } else {
+ dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+ dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+ dz = pbc[2]*domain->zprd;
+ }
+ if (!deform_vremap) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0] + dx;
+ buf[m++] = x[j][1] + dy;
+ buf[m++] = x[j][2] + dz;
+ buf[m++] = sp[j][0];
+ buf[m++] = sp[j][1];
+ buf[m++] = sp[j][2];
+ buf[m++] = sp[j][3];
+ buf[m++] = v[j][0];
+ buf[m++] = v[j][1];
+ buf[m++] = v[j][2];
+ }
+ } else {
+ dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+ dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+ dvz = pbc[2]*h_rate[2];
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0] + dx;
+ buf[m++] = x[j][1] + dy;
+ buf[m++] = x[j][2] + dz;
+ buf[m++] = sp[j][0];
+ buf[m++] = sp[j][1];
+ buf[m++] = sp[j][2];
+ buf[m++] = sp[j][3];
+ if (mask[i] & deform_groupbit) {
+ buf[m++] = v[j][0] + dvx;
+ buf[m++] = v[j][1] + dvy;
+ buf[m++] = v[j][2] + dvz;
+ } else {
+ buf[m++] = v[j][0];
+ buf[m++] = v[j][1];
+ buf[m++] = v[j][2];
+ }
+ }
+ }
+ }
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecSpin::pack_comm_hybrid(int n, int *list, double *buf)
+{
+ int i,j,m;
+
+ m = 0;
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = sp[j][0];
+ buf[m++] = sp[j][1];
+ buf[m++] = sp[j][2];
+ buf[m++] = sp[j][3];
+ }
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecSpin::unpack_comm(int n, int first, double *buf)
+{
+ int i,m,last;
+
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ x[i][0] = buf[m++];
+ x[i][1] = buf[m++];
+ x[i][2] = buf[m++];
+ sp[i][0] = buf[m++];
+ sp[i][1] = buf[m++];
+ sp[i][2] = buf[m++];
+ sp[i][3] = buf[m++];
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecSpin::unpack_comm_vel(int n, int first, double *buf)
+{
+ int i,m,last;
+
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ x[i][0] = buf[m++];
+ x[i][1] = buf[m++];
+ x[i][2] = buf[m++];
+ sp[i][0] = buf[m++];
+ sp[i][1] = buf[m++];
+ sp[i][2] = buf[m++];
+ sp[i][3] = buf[m++];
+ v[i][0] = buf[m++];
+ v[i][1] = buf[m++];
+ v[i][2] = buf[m++];
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecSpin::unpack_comm_hybrid(int n, int first, double *buf)
+{
+ int i,m,last;
+
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ sp[i][0] = buf[m++];
+ sp[i][1] = buf[m++];
+ sp[i][2] = buf[m++];
+ sp[i][3] = buf[m++];
+ }
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecSpin::pack_reverse(int n, int first, double *buf)
+{
+ int i,m,last;
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ buf[m++] = f[i][0];
+ buf[m++] = f[i][1];
+ buf[m++] = f[i][2];
+ buf[m++] = fm[i][0];
+ buf[m++] = fm[i][1];
+ buf[m++] = fm[i][2];
+ }
+
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecSpin::unpack_reverse(int n, int *list, double *buf)
+{
+ int i,j,m;
+ m = 0;
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ f[j][0] += buf[m++];
+ f[j][1] += buf[m++];
+ f[j][2] += buf[m++];
+ fm[j][0] += buf[m++];
+ fm[j][1] += buf[m++];
+ fm[j][2] += buf[m++];
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecSpin::pack_border(int n, int *list, double *buf,
+ int pbc_flag, int *pbc)
+{
+ int i,j,m;
+ double dx,dy,dz;
+
+ m = 0;
+ if (pbc_flag == 0) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0];
+ buf[m++] = x[j][1];
+ buf[m++] = x[j][2];
+ buf[m++] = ubuf(tag[j]).d;
+ buf[m++] = ubuf(type[j]).d;
+ buf[m++] = ubuf(mask[j]).d;
+ buf[m++] = sp[j][0];
+ buf[m++] = sp[j][1];
+ buf[m++] = sp[j][2];
+ buf[m++] = sp[j][3];
+ }
+ } else {
+ if (domain->triclinic == 0) {
+ dx = pbc[0]*domain->xprd;
+ dy = pbc[1]*domain->yprd;
+ dz = pbc[2]*domain->zprd;
+ } else {
+ dx = pbc[0];
+ dy = pbc[1];
+ dz = pbc[2];
+ }
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0] + dx;
+ buf[m++] = x[j][1] + dy;
+ buf[m++] = x[j][2] + dz;
+ buf[m++] = ubuf(tag[j]).d;
+ buf[m++] = ubuf(type[j]).d;
+ buf[m++] = ubuf(mask[j]).d;
+ buf[m++] = sp[j][0];
+ buf[m++] = sp[j][1];
+ buf[m++] = sp[j][2];
+ buf[m++] = sp[j][3];
+ }
+ }
+
+ if (atom->nextra_border)
+ for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+ m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecSpin::pack_border_vel(int n, int *list, double *buf,
+ int pbc_flag, int *pbc)
+{
+ int i,j,m;
+ double dx,dy,dz,dvx,dvy,dvz;
+
+ m = 0;
+ if (pbc_flag == 0) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0];
+ buf[m++] = x[j][1];
+ buf[m++] = x[j][2];
+ buf[m++] = ubuf(tag[j]).d;
+ buf[m++] = ubuf(type[j]).d;
+ buf[m++] = ubuf(mask[j]).d;
+ buf[m++] = sp[j][0];
+ buf[m++] = sp[j][1];
+ buf[m++] = sp[j][2];
+ buf[m++] = sp[j][3];
+ buf[m++] = v[j][0];
+ buf[m++] = v[j][1];
+ buf[m++] = v[j][2];
+ }
+ } else {
+ if (domain->triclinic == 0) {
+ dx = pbc[0]*domain->xprd;
+ dy = pbc[1]*domain->yprd;
+ dz = pbc[2]*domain->zprd;
+ } else {
+ dx = pbc[0];
+ dy = pbc[1];
+ dz = pbc[2];
+ }
+ if (!deform_vremap) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0] + dx;
+ buf[m++] = x[j][1] + dy;
+ buf[m++] = x[j][2] + dz;
+ buf[m++] = ubuf(tag[j]).d;
+ buf[m++] = ubuf(type[j]).d;
+ buf[m++] = ubuf(mask[j]).d;
+ buf[m++] = sp[j][0];
+ buf[m++] = sp[j][1];
+ buf[m++] = sp[j][2];
+ buf[m++] = sp[j][3];
+ buf[m++] = v[j][0];
+ buf[m++] = v[j][1];
+ buf[m++] = v[j][2];
+ }
+ } else {
+ dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+ dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+ dvz = pbc[2]*h_rate[2];
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0] + dx;
+ buf[m++] = x[j][1] + dy;
+ buf[m++] = x[j][2] + dz;
+ buf[m++] = ubuf(tag[j]).d;
+ buf[m++] = ubuf(type[j]).d;
+ buf[m++] = ubuf(mask[j]).d;
+ buf[m++] = sp[j][0];
+ buf[m++] = sp[j][1];
+ buf[m++] = sp[j][2];
+ buf[m++] = sp[j][3];
+ if (mask[i] & deform_groupbit) {
+ buf[m++] = v[j][0] + dvx;
+ buf[m++] = v[j][1] + dvy;
+ buf[m++] = v[j][2] + dvz;
+ } else {
+ buf[m++] = v[j][0];
+ buf[m++] = v[j][1];
+ buf[m++] = v[j][2];
+ }
+ }
+ }
+ }
+
+ if (atom->nextra_border)
+ for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+ m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecSpin::pack_border_hybrid(int n, int *list, double *buf)
+{
+ int i,j,m;
+
+ m = 0;
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = sp[j][0];
+ buf[m++] = sp[j][1];
+ buf[m++] = sp[j][2];
+ buf[m++] = sp[j][3];
+ }
+
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecSpin::unpack_border(int n, int first, double *buf)
+{
+ int i,m,last;
+
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ if (i == nmax) grow(0);
+ x[i][0] = buf[m++];
+ x[i][1] = buf[m++];
+ x[i][2] = buf[m++];
+ tag[i] = (tagint) ubuf(buf[m++]).i;
+ type[i] = (int) ubuf(buf[m++]).i;
+ mask[i] = (int) ubuf(buf[m++]).i;
+ sp[i][0] = buf[m++];
+ sp[i][1] = buf[m++];
+ sp[i][2] = buf[m++];
+ sp[i][3] = buf[m++];
+ }
+
+ if (atom->nextra_border)
+ for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+ m += modify->fix[atom->extra_border[iextra]]->
+ unpack_border(n,first,&buf[m]);
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecSpin::unpack_border_vel(int n, int first, double *buf)
+{
+ int i,m,last;
+
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ if (i == nmax) grow(0);
+ x[i][0] = buf[m++];
+ x[i][1] = buf[m++];
+ x[i][2] = buf[m++];
+ tag[i] = (tagint) ubuf(buf[m++]).i;
+ type[i] = (int) ubuf(buf[m++]).i;
+ mask[i] = (int) ubuf(buf[m++]).i;
+ sp[i][0] = buf[m++];
+ sp[i][1] = buf[m++];
+ sp[i][2] = buf[m++];
+ sp[i][3] = buf[m++];
+ v[i][0] = buf[m++];
+ v[i][1] = buf[m++];
+ v[i][2] = buf[m++];
+ }
+
+ if (atom->nextra_border)
+ for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+ m += modify->fix[atom->extra_border[iextra]]->
+ unpack_border(n,first,&buf[m]);
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecSpin::unpack_border_hybrid(int n, int first, double *buf)
+{
+ int i,m,last;
+
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ sp[i][0] = buf[m++];
+ sp[i][1] = buf[m++];
+ sp[i][2] = buf[m++];
+ sp[i][3] = buf[m++];
+ }
+
+ return m;
+}
+
+/* ----------------------------------------------------------------------
+ pack all atom quantities for shipping to another proc
+ xyz must be 1st 3 values, so that comm::exchange can test on them
+------------------------------------------------------------------------- */
+
+int AtomVecSpin::pack_exchange(int i, double *buf)
+{
+ int m = 1;
+ buf[m++] = x[i][0];
+ buf[m++] = x[i][1];
+ buf[m++] = x[i][2];
+ buf[m++] = v[i][0];
+ buf[m++] = v[i][1];
+ buf[m++] = v[i][2];
+ buf[m++] = ubuf(tag[i]).d;
+ buf[m++] = ubuf(type[i]).d;
+ buf[m++] = ubuf(mask[i]).d;
+ buf[m++] = ubuf(image[i]).d;
+
+ buf[m++] = sp[i][0];
+ buf[m++] = sp[i][1];
+ buf[m++] = sp[i][2];
+ buf[m++] = sp[i][3];
+
+ if (atom->nextra_grow)
+ for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+ m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);
+
+ buf[0] = m;
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecSpin::unpack_exchange(double *buf)
+{
+ int nlocal = atom->nlocal;
+ if (nlocal == nmax) grow(0);
+
+ int m = 1;
+ x[nlocal][0] = buf[m++];
+ x[nlocal][1] = buf[m++];
+ x[nlocal][2] = buf[m++];
+ v[nlocal][0] = buf[m++];
+ v[nlocal][1] = buf[m++];
+ v[nlocal][2] = buf[m++];
+ tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+ type[nlocal] = (int) ubuf(buf[m++]).i;
+ mask[nlocal] = (int) ubuf(buf[m++]).i;
+ image[nlocal] = (imageint) ubuf(buf[m++]).i;
+
+ sp[nlocal][0] = buf[m++];
+ sp[nlocal][1] = buf[m++];
+ sp[nlocal][2] = buf[m++];
+ sp[nlocal][3] = buf[m++];
+
+ if (atom->nextra_grow)
+ for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+ m += modify->fix[atom->extra_grow[iextra]]->
+ unpack_exchange(nlocal,&buf[m]);
+
+ atom->nlocal++;
+
+ return m;
+}
+
+/* ----------------------------------------------------------------------
+ size of restart data for all atoms owned by this proc
+ include extra data stored by fixes
+------------------------------------------------------------------------- */
+
+int AtomVecSpin::size_restart()
+{
+ int i;
+
+ int nlocal = atom->nlocal;
+ int n = 15 * nlocal;
+
+ if (atom->nextra_restart)
+ for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+ for (i = 0; i < nlocal; i++)
+ n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
+
+ return n;
+}
+
+/* ----------------------------------------------------------------------
+ pack atom I's data for restart file including extra quantities
+ xyz must be 1st 3 values, so that read_restart can test on them
+ molecular types may be negative, but write as positive
+------------------------------------------------------------------------- */
+
+int AtomVecSpin::pack_restart(int i, double *buf)
+{
+ int m = 1;
+
+ buf[m++] = x[i][0];
+ buf[m++] = x[i][1];
+ buf[m++] = x[i][2];
+ buf[m++] = ubuf(tag[i]).d;
+ buf[m++] = ubuf(type[i]).d;
+ buf[m++] = ubuf(mask[i]).d;
+ buf[m++] = ubuf(image[i]).d;
+ buf[m++] = v[i][0];
+ buf[m++] = v[i][1];
+ buf[m++] = v[i][2];
+
+ buf[m++] = sp[i][0];
+ buf[m++] = sp[i][1];
+ buf[m++] = sp[i][2];
+ buf[m++] = sp[i][3];
+
+ if (atom->nextra_restart)
+ for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+ m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);
+
+ buf[0] = m;
+ return m;
+}
+
+/* ----------------------------------------------------------------------
+ unpack data for one atom from restart file including extra quantities
+------------------------------------------------------------------------- */
+
+int AtomVecSpin::unpack_restart(double *buf)
+{
+ int nlocal = atom->nlocal;
+ if (nlocal == nmax) {
+ grow(0);
+ if (atom->nextra_store)
+ memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
+ }
+
+ int m = 1;
+ x[nlocal][0] = buf[m++];
+ x[nlocal][1] = buf[m++];
+ x[nlocal][2] = buf[m++];
+ tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+ type[nlocal] = (int) ubuf(buf[m++]).i;
+ mask[nlocal] = (int) ubuf(buf[m++]).i;
+ image[nlocal] = (imageint) ubuf(buf[m++]).i;
+ v[nlocal][0] = buf[m++];
+ v[nlocal][1] = buf[m++];
+ v[nlocal][2] = buf[m++];
+
+ sp[nlocal][0] = buf[m++];
+ sp[nlocal][1] = buf[m++];
+ sp[nlocal][2] = buf[m++];
+ sp[nlocal][3] = buf[m++];
+
+ double **extra = atom->extra;
+ if (atom->nextra_store) {
+ int size = static_cast<int> (buf[0]) - m;
+ for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
+ }
+
+ atom->nlocal++;
+ return m;
+}
+
+/* ----------------------------------------------------------------------
+ create one atom of itype at coord
+ set other values to defaults
+------------------------------------------------------------------------- */
+
+void AtomVecSpin::create_atom(int itype, double *coord)
+{
+
+ int nlocal = atom->nlocal;
+ if (nlocal == nmax) grow(0);
+
+ tag[nlocal] = 0;
+ type[nlocal] = itype;
+ x[nlocal][0] = coord[0];
+ x[nlocal][1] = coord[1];
+ x[nlocal][2] = coord[2];
+ mask[nlocal] = 1;
+ image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
+ ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+ v[nlocal][0] = 0.0;
+ v[nlocal][1] = 0.0;
+ v[nlocal][2] = 0.0;
+
+ sp[nlocal][0] = 0.0;
+ sp[nlocal][1] = 0.0;
+ sp[nlocal][2] = 0.0;
+ sp[nlocal][3] = 0.0;
+
+ atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+ unpack one line from Atoms section of data file
+ initialize other atom quantities
+------------------------------------------------------------------------- */
+
+void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
+{
+ int nlocal = atom->nlocal;
+ if (nlocal == nmax) grow(0);
+
+ tag[nlocal] = ATOTAGINT(values[0]);
+ type[nlocal] = atoi(values[1]);
+ if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
+ error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+ x[nlocal][0] = coord[0];
+ x[nlocal][1] = coord[1];
+ x[nlocal][2] = coord[2];
+
+ sp[nlocal][3] = atof(values[2]);
+ sp[nlocal][0] = atof(values[5]);
+ sp[nlocal][1] = atof(values[6]);
+ sp[nlocal][2] = atof(values[7]);
+ double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] +
+ sp[nlocal][1]*sp[nlocal][1] +
+ sp[nlocal][2]*sp[nlocal][2]);
+ sp[nlocal][0] *= inorm;
+ sp[nlocal][1] *= inorm;
+ sp[nlocal][2] *= inorm;
+
+ image[nlocal] = imagetmp;
+
+ mask[nlocal] = 1;
+ v[nlocal][0] = 0.0;
+ v[nlocal][1] = 0.0;
+ v[nlocal][2] = 0.0;
+
+ atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+ unpack hybrid quantities from one line in Atoms section of data file
+ initialize other atom quantities for this sub-style
+------------------------------------------------------------------------- */
+
+int AtomVecSpin::data_atom_hybrid(int nlocal, char **values)
+{
+
+ sp[nlocal][0] = atof(values[0]);
+ sp[nlocal][1] = atof(values[1]);
+ sp[nlocal][2] = atof(values[2]);
+ double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] +
+ sp[nlocal][1]*sp[nlocal][1] +
+ sp[nlocal][2]*sp[nlocal][2]);
+ sp[nlocal][0] *= inorm;
+ sp[nlocal][1] *= inorm;
+ sp[nlocal][2] *= inorm;
+ sp[nlocal][3] = atof(values[3]);
+
+ return 4;
+}
+
+/* ----------------------------------------------------------------------
+ pack atom info for data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecSpin::pack_data(double **buf)
+{
+ int nlocal = atom->nlocal;
+ for (int i = 0; i < nlocal; i++) {
+ buf[i][0] = ubuf(tag[i]).d;
+ buf[i][1] = ubuf(type[i]).d;
+ buf[i][2] = sp[i][3];
+ buf[i][3] = x[i][0];
+ buf[i][4] = x[i][1];
+ buf[i][5] = x[i][2];
+ buf[i][6] = sp[i][0];
+ buf[i][7] = sp[i][1];
+ buf[i][8] = sp[i][2];
+ buf[i][9] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
+ buf[i][10] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
+ buf[i][11] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ pack hybrid atom info for data file
+------------------------------------------------------------------------- */
+
+int AtomVecSpin::pack_data_hybrid(int i, double *buf)
+{
+ buf[0] = sp[i][0];
+ buf[1] = sp[i][1];
+ buf[2] = sp[i][2];
+ buf[3] = sp[i][3];
+ return 4;
+}
+
+/* ----------------------------------------------------------------------
+ write atom info to data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecSpin::write_data(FILE *fp, int n, double **buf)
+{
+ for (int i = 0; i < n; i++)
+ fprintf(fp,TAGINT_FORMAT \
+ " %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e "
+ "%-1.16e %d %d %d\n",
+ (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
+ buf[i][2],buf[i][3],buf[i][4],
+ buf[i][5],buf[i][6],buf[i][7],buf[i][8],
+ (int) ubuf(buf[i][9]).i,(int) ubuf(buf[i][10]).i,
+ (int) ubuf(buf[i][11]).i);
+}
+
+/* ----------------------------------------------------------------------
+ write hybrid atom info to data file
+------------------------------------------------------------------------- */
+
+int AtomVecSpin::write_data_hybrid(FILE *fp, double *buf)
+{
+ fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3],buf[4]);
+ return 4;
+}
+
+/* ----------------------------------------------------------------------
+ return # of bytes of allocated memory
+------------------------------------------------------------------------- */
+
+bigint AtomVecSpin::memory_usage()
+{
+ bigint bytes = 0;
+
+ if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
+ if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
+ if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
+ if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
+ if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
+ if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
+ if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
+
+ if (atom->memcheck("sp")) bytes += memory->usage(sp,nmax,4);
+ if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3);
+
+ return bytes;
+}
+
+void AtomVecSpin::force_clear(int n, size_t nbytes)
+{
+ memset(&atom->f[0][0],0,3*nbytes);
+ memset(&atom->fm[0][0],0,3*nbytes);
+}
+
+
diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h
new file mode 100644
index 0000000000000000000000000000000000000000..34bc55b99f771792d9285758dbbc0d270698ee5b
--- /dev/null
+++ b/src/SPIN/atom_vec_spin.h
@@ -0,0 +1,93 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ATOM_CLASS
+
+AtomStyle(spin,AtomVecSpin)
+
+#else
+
+#ifndef LMP_ATOM_VEC_SPIN_H
+#define LMP_ATOM_VEC_SPIN_H
+
+#include "atom_vec.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecSpin : public AtomVec {
+ public:
+ AtomVecSpin(class LAMMPS *);
+ void grow(int);
+ void grow_reset();
+ void copy(int, int, int);
+ int pack_comm(int, int *, double *, int, int *);
+ int pack_comm_vel(int, int *, double *, int, int *);
+ int pack_comm_hybrid(int, int *, double *);
+ void unpack_comm(int, int, double *);
+ void unpack_comm_vel(int, int, double *);
+ int unpack_comm_hybrid(int, int, double *);
+ int pack_reverse(int, int, double *);
+ void unpack_reverse(int, int *, double *);
+ int pack_border(int, int *, double *, int, int *);
+ int pack_border_vel(int, int *, double *, int, int *);
+ int pack_border_hybrid(int, int *, double *);
+ void unpack_border(int, int, double *);
+ void unpack_border_vel(int, int, double *);
+ int unpack_border_hybrid(int, int, double *);
+ int pack_exchange(int, double *);
+ int unpack_exchange(double *);
+ int size_restart();
+ int pack_restart(int, double *);
+ int unpack_restart(double *);
+ void create_atom(int, double *);
+ void data_atom(double *, imageint, char **);
+ int data_atom_hybrid(int, char **);
+ void pack_data(double **);
+ int pack_data_hybrid(int, double *);
+ void write_data(FILE *, int, double **);
+ int write_data_hybrid(FILE *, double *);
+ bigint memory_usage();
+
+ // clear magnetic and mechanic forces
+
+ void force_clear(int, size_t);
+
+
+ private:
+ tagint *tag;
+ int *type,*mask;
+ imageint *image;
+ double **x,**v,**f; // lattice quantities
+ double **sp,**fm; // spin quantities
+ // sp[i][0-2] direction of the spin i
+ // sp[i][3] atomic magnetic moment of the spin i
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
+*/
diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..b67f62d53d61cdf8fce10d1a09a07bb59939aa92
--- /dev/null
+++ b/src/SPIN/compute_spin.cpp
@@ -0,0 +1,154 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+ Contributing authors: Julien Tranchida (SNL)
+ Aidan Thompson (SNL)
+
+ Please cite the related publication:
+ Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
+ Massively parallel symplectic algorithm for coupled magnetic spin dynamics
+ and molecular dynamics. Journal of Computational Physics.
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <cstring>
+#include "atom.h"
+#include "compute_spin.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "math_special.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+using namespace MathSpecial;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) :
+ Compute(lmp, narg, arg)
+{
+ if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command");
+
+ vector_flag = 1;
+ size_vector = 6;
+ extvector = 0;
+
+ init();
+
+ allocate();
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeSpin::~ComputeSpin()
+{
+ memory->destroy(vector);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSpin::init()
+{
+ hbar = force->hplanck/MY_2PI;
+ kb = force->boltz;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSpin::compute_vector()
+{
+ int i;
+ int countsp, countsptot;
+ double mag[4], magtot[4];
+ double magenergy, magenergytot;
+ double tempnum, tempnumtot;
+ double tempdenom, tempdenomtot;
+ double spintemperature;
+
+ invoked_vector = update->ntimestep;
+
+ countsp = countsptot = 0.0;
+ mag[0] = mag[1] = mag[2] = mag[3] = 0.0;
+ magtot[0] = magtot[1] = magtot[2] = magtot[3] = 0.0;
+ magenergy = magenergytot = 0.0;
+ tempnum = tempnumtot = 0.0;
+ tempdenom = tempdenomtot = 0.0;
+ spintemperature = 0.0;
+
+ int *mask = atom->mask;
+ double **sp = atom->sp;
+ double **fm = atom->fm;
+ double tx,ty,tz;
+
+ int nlocal = atom->nlocal;
+
+ // compute total magnetization and magnetic energy
+ // compute spin temperature (Nurdin et al., Phys. Rev. E 61, 2000)
+
+ for (i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ if (atom->sp_flag) {
+ mag[0] += sp[i][0];
+ mag[1] += sp[i][1];
+ mag[2] += sp[i][2];
+ magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]);
+ tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1];
+ ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2];
+ tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0];
+ tempnum += tx*tx+ty*ty+tz*tz;
+ tempdenom += sp[i][0]*fm[i][0]+fm[i][1]*sp[i][1]+sp[i][2]*fm[i][2];
+ countsp++;
+ }
+ }
+ else error->all(FLERR,"Compute compute/spin requires atom/spin style");
+ }
+
+ MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world);
+ MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world);
+ MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world);
+ MPI_Allreduce(&tempdenom,&tempdenomtot,1,MPI_DOUBLE,MPI_SUM,world);
+ MPI_Allreduce(&countsp,&countsptot,1,MPI_INT,MPI_SUM,world);
+
+ double scale = 1.0/countsptot;
+ magtot[0] *= scale;
+ magtot[1] *= scale;
+ magtot[2] *= scale;
+ magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2]));
+ spintemperature = hbar*tempnumtot;
+ spintemperature /= (kb*tempdenomtot);
+
+ vector[0] = magtot[0];
+ vector[1] = magtot[1];
+ vector[2] = magtot[2];
+ vector[3] = magtot[3];
+ vector[4] = magenergytot*hbar;
+ vector[5] = spintemperature;
+
+}
+
+/* ----------------------------------------------------------------------
+ free and reallocate arrays
+------------------------------------------------------------------------- */
+
+void ComputeSpin::allocate()
+{
+ memory->create(vector,6,"compute/spin:vector");
+}
+
diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h
new file mode 100644
index 0000000000000000000000000000000000000000..59f0ce2876d3e718d08c88bece84475a74dc04ef
--- /dev/null
+++ b/src/SPIN/compute_spin.h
@@ -0,0 +1,62 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(compute/spin,ComputeSpin)
+
+#else
+
+#ifndef LMP_COMPUTE_SPIN_H
+#define LMP_COMPUTE_SPIN_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeSpin : public Compute {
+ public:
+ ComputeSpin(class LAMMPS *, int, char **);
+ ~ComputeSpin();
+ void init();
+ void compute_vector();
+
+ private:
+ double kb,hbar;
+ int usecenter;
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Chunk/atom compute does not exist for compute compute/spin
+
+Self-explanatory.
+
+E: Compute compute/spin does not use chunk/atom compute
+
+The style of the specified compute is not chunk/atom.
+
+*/
diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..cb344654826883c41b7d6fcf8802d5ebacdccd0d
--- /dev/null
+++ b/src/SPIN/fix_langevin_spin.cpp
@@ -0,0 +1,199 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+ Contributing authors: Julien Tranchida (SNL)
+ Aidan Thompson (SNL)
+
+ Please cite the related publication:
+ Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
+ Massively parallel symplectic algorithm for coupled magnetic spin dynamics
+ and molecular dynamics. Journal of Computational Physics.
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
+#include <cstdlib>
+
+#include "atom.h"
+#include "atom_vec_ellipsoid.h"
+#include "comm.h"
+#include "compute.h"
+#include "domain.h"
+#include "error.h"
+#include "fix_langevin_spin.h"
+#include "force.h"
+#include "group.h"
+#include "input.h"
+#include "math_const.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "modify.h"
+#include "random_mars.h"
+#include "random_park.h"
+#include "region.h"
+#include "respa.h"
+#include "update.h"
+#include "variable.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
+ Fix(lmp, narg, arg), id_temp(NULL), random(NULL)
+{
+ if (narg != 6) error->all(FLERR,"Illegal langevin/spin command");
+
+ dynamic_group_allow = 1;
+ scalar_flag = 1;
+ global_freq = 1;
+ extscalar = 1;
+ nevery = 1;
+
+ temp = force->numeric(FLERR,arg[3]);
+ alpha_t = force->numeric(FLERR,arg[4]);
+ seed = force->inumeric(FLERR,arg[5]);
+
+ if (alpha_t < 0.0) {
+ error->all(FLERR,"Illegal langevin/spin command");
+ } else if (alpha_t == 0.0) {
+ tdamp_flag = 0;
+ } else {
+ tdamp_flag = 1;
+ }
+
+ if (temp < 0.0) {
+ error->all(FLERR,"Illegal langevin/spin command");
+ } else if (temp == 0.0) {
+ temp_flag = 0;
+ } else {
+ temp_flag = 1;
+ }
+
+ // initialize Marsaglia RNG with processor-unique seed
+
+ random = new RanPark(lmp,seed + comm->me);
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixLangevinSpin::~FixLangevinSpin()
+{
+ memory->destroy(spi);
+ memory->destroy(fmi);
+ delete random;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixLangevinSpin::setmask()
+{
+ int mask = 0;
+ mask |= POST_FORCE;
+ mask |= POST_FORCE_RESPA;
+ mask |= END_OF_STEP;
+ mask |= THERMO_ENERGY;
+ return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLangevinSpin::init()
+{
+ // fix_langevin_spin has to be the last defined fix
+
+ int flag_force = 0;
+ int flag_lang = 0;
+ for (int i = 0; i < modify->nfix; i++) {
+ if (strcmp("precession/spin",modify->fix[i]->style)==0) flag_force = MAX(flag_force,i);
+ if (strcmp("langevin/spin",modify->fix[i]->style)==0) flag_lang = i;
+ }
+ if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin has to come after all other spin fixes");
+
+ memory->create(spi,3,"langevin:spi");
+ memory->create(fmi,3,"langevin:fmi");
+
+ gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t));
+ dts = update->dt;
+
+ double hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
+ double kb = force->boltz; // eV/K
+ D = (MY_2PI*alpha_t*gil_factor*kb*temp);
+ D /= (hbar*dts);
+ sigma = sqrt(2.0*D);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLangevinSpin::setup(int vflag)
+{
+ if (strstr(update->integrate_style,"verlet"))
+ post_force(vflag);
+ else {
+ ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
+ post_force_respa(vflag,nlevels_respa-1,0);
+ ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLangevinSpin::add_tdamping(double spi[3], double fmi[3])
+{
+ double cpx = fmi[1]*spi[2] - fmi[2]*spi[1];
+ double cpy = fmi[2]*spi[0] - fmi[0]*spi[2];
+ double cpz = fmi[0]*spi[1] - fmi[1]*spi[0];
+
+ // adding the transverse damping
+
+ fmi[0] -= alpha_t*cpx;
+ fmi[1] -= alpha_t*cpy;
+ fmi[2] -= alpha_t*cpz;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLangevinSpin::add_temperature(double fmi[3])
+{
+
+ double rx = sigma*(2.0*random->uniform() - 1.0);
+ double ry = sigma*(2.0*random->uniform() - 1.0);
+ double rz = sigma*(2.0*random->uniform() - 1.0);
+
+ // adding the random field
+
+ fmi[0] += rx;
+ fmi[1] += ry;
+ fmi[2] += rz;
+
+ // adding gilbert's prefactor
+
+ fmi[0] *= gil_factor;
+ fmi[1] *= gil_factor;
+ fmi[2] *= gil_factor;
+
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void FixLangevinSpin::post_force_respa(int vflag, int ilevel, int iloop)
+{
+ if (ilevel == nlevels_respa-1) post_force(vflag);
+}
+
diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h
new file mode 100644
index 0000000000000000000000000000000000000000..5358438396b661562bc06376698696bea318bd38
--- /dev/null
+++ b/src/SPIN/fix_langevin_spin.h
@@ -0,0 +1,108 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(langevin/spin,FixLangevinSpin)
+
+#else
+
+#ifndef LMP_FIX_LANGEVIN_SPIN_H
+#define LMP_FIX_LANGEVIN_SPIN_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixLangevinSpin : public Fix {
+ public:
+ FixLangevinSpin(class LAMMPS *, int, char **);
+ virtual ~FixLangevinSpin();
+ int setmask();
+ void init();
+ void setup(int);
+ void post_force_respa(int, int, int);
+ void add_tdamping(double spi[3], double fmi[3]); // add transverse damping
+ void add_temperature(double fmi[3]); // add temperature
+ int tdamp_flag, ldamp_flag, temp_flag; // damping and temperature flags
+
+ protected:
+ double *spi, *fmi;
+ double alpha_t; // transverse mag. damping
+ double dts; // magnetic timestep
+ double temp; // spin bath temperature
+ double D,sigma; // bath intensity var.
+ double gil_factor; // gilbert's prefactor
+
+ char *id_temp;
+ class Compute *temperature;
+
+ int nlevels_respa;
+ class RanPark *random;
+ int seed;
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal langevin/spin command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Fix langevin period must be > 0.0
+
+The time window for temperature relaxation must be > 0
+
+W: Energy tally does not account for 'zero yes'
+
+The energy removed by using the 'zero yes' flag is not accounted
+for in the energy tally and thus energy conservation cannot be
+monitored in this case.
+
+
+E: Variable for fix langevin is invalid style
+
+It must be an equal-style variable.
+
+
+E: Cannot zero Langevin force of 0 atoms
+
+The group has zero atoms, so you cannot request its force
+be zeroed.
+
+E: Fix langevin variable returned negative temperature
+
+Self-explanatory.
+
+E: Could not find fix_modify temperature ID
+
+The compute ID for computing temperature does not exist.
+
+E: Fix_modify temperature ID does not compute temperature
+
+The compute ID assigned to the fix must compute temperature.
+
+W: Group for fix_modify temp != fix group
+
+The fix_modify command is specifying a temperature computation that
+computes a temperature on a different group of atoms than the fix
+itself operates on. This is probably not what you want to do.
+
+*/
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..b75f03212a143e0e5ebab08afd6d026834a6f210
--- /dev/null
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -0,0 +1,642 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+ Contributing authors: Julien Tranchida (SNL)
+ Aidan Thompson (SNL)
+
+ Please cite the related publication:
+ Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
+ Massively parallel symplectic algorithm for coupled magnetic spin dynamics
+ and molecular dynamics. Journal of Computational Physics.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstring>
+
+#include "atom.h"
+#include "atom_vec.h"
+#include "citeme.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "fix_precession_spin.h"
+#include "fix_nve_spin.h"
+#include "fix_langevin_spin.h"
+#include "force.h"
+#include "math_vector.h"
+#include "math_extra.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "pair.h"
+#include "pair_hybrid.h"
+#include "pair_spin.h"
+#include "respa.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathConst;
+using namespace MathExtra;
+
+static const char cite_fix_nve_spin[] =
+ "fix nve/spin command:\n\n"
+ "@article{tranchida2018massively,\n"
+ "title={Massively parallel symplectic algorithm for coupled magnetic spin "
+ "dynamics and molecular dynamics},\n"
+ "author={Tranchida, J and Plimpton, SJ and Thibaudeau, P and Thompson, AP},\n"
+ "journal={Journal of Computational Physics},\n"
+ "year={2018},\n"
+ "publisher={Elsevier}\n"
+ "}\n\n";
+
+enum{NONE};
+
+/* ---------------------------------------------------------------------- */
+
+FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) :
+ Fix(lmp, narg, arg),
+ pair(NULL), spin_pairs(NULL),
+ rsec(NULL), stack_head(NULL), stack_foot(NULL),
+ backward_stacks(NULL), forward_stacks(NULL)
+{
+ if (lmp->citeme) lmp->citeme->add(cite_fix_nve_spin);
+
+ if (narg < 4) error->all(FLERR,"Illegal fix/NVE/spin command");
+
+ time_integrate = 1;
+ sector_flag = NONE;
+ lattice_flag = 1;
+ nlocal_max = 0;
+ npairs = 0;
+ npairspin = 0;
+
+
+ // checking if map array or hash is defined
+
+ if (atom->map_style == 0)
+ error->all(FLERR,"Fix NVE/spin requires an atom map, see atom_modify");
+
+ // defining sector_flag
+
+ int nprocs_tmp = comm->nprocs;
+ if (nprocs_tmp == 1) {
+ sector_flag = 0;
+ } else if (nprocs_tmp >= 1) {
+ sector_flag = 1;
+ } else error->all(FLERR,"Illegal fix/NVE/spin command");
+
+ // defining lattice_flag
+
+ int iarg = 3;
+ while (iarg < narg) {
+ if (strcmp(arg[iarg],"lattice") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal fix/NVE/spin command");
+ if (strcmp(arg[iarg+1],"no") == 0) lattice_flag = 0;
+ else if (strcmp(arg[iarg+1],"yes") == 0) lattice_flag = 1;
+ else error->all(FLERR,"Illegal fix/NVE/spin command");
+ iarg += 2;
+ } else error->all(FLERR,"Illegal fix/NVE/spin command");
+ }
+
+ // check if the atom/spin style is defined
+
+ if (!atom->sp_flag)
+ error->all(FLERR,"Fix NVE/spin requires atom/spin style");
+
+ // check if sector_flag is correctly defined
+
+ if (sector_flag == 0 && nprocs_tmp > 1)
+ error->all(FLERR,"Illegal fix/NVE/spin command");
+
+ // initialize the magnetic interaction flags
+
+ pair_spin_flag = 0;
+ precession_spin_flag = 0;
+ maglangevin_flag = 0;
+ tdamp_flag = temp_flag = 0;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixNVESpin::~FixNVESpin()
+{
+ memory->destroy(rsec);
+ memory->destroy(stack_head);
+ memory->destroy(stack_foot);
+ memory->destroy(forward_stacks);
+ memory->destroy(backward_stacks);
+ delete [] spin_pairs;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixNVESpin::setmask()
+{
+ int mask = 0;
+ mask |= INITIAL_INTEGRATE;
+ mask |= PRE_NEIGHBOR;
+ mask |= FINAL_INTEGRATE;
+ return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVESpin::init()
+{
+
+ // set timesteps
+
+ dtv = update->dt;
+ dtf = 0.5 * update->dt * force->ftm2v;
+ dts = 0.25 * update->dt;
+ npairs = npairspin = 0;
+
+ // set ptrs on Pair/Spin styles
+
+ // loop 1: obtain # of Pairs, and # of Pair/Spin styles
+
+ if (force->pair_match("spin",0,0)) { // only one Pair/Spin style
+ pair = force->pair_match("spin",0,0);
+ npairs = pair->instance_total;
+ npairspin = 1;
+ } else if (force->pair_match("spin",0,1)) { // more than one Pair/Spin style
+ pair = force->pair_match("spin",0,1);
+ npairs = pair->instance_total;
+ for (int i = 0; i<npairs; i++) {
+ if (force->pair_match("spin",0,i)) {
+ npairspin ++;
+ }
+ }
+ }
+
+ // init length of vector of ptrs to Pair/Spin styles
+
+ if (npairspin > 0) {
+ spin_pairs = new PairSpin*[npairspin];
+ }
+
+ // loop 2: fill vector with ptrs to Pair/Spin styles
+
+ int count = 0;
+ if (npairspin == 1) {
+ count = 1;
+ spin_pairs[0] = (PairSpin *) force->pair_match("spin",0,0);
+ } else if (npairspin > 1) {
+ for (int i = 0; i<npairs; i++) {
+ if (force->pair_match("spin",0,i)) {
+ spin_pairs[count] = (PairSpin *) force->pair_match("spin",0,i);
+ count++;
+ }
+ }
+ }
+
+ if (count != npairspin)
+ error->all(FLERR,"Incorrect number of spin pairs");
+
+ if (npairspin >= 1) pair_spin_flag = 1;
+
+ // ptrs FixPrecessionSpin classes
+
+ int iforce;
+ for (iforce = 0; iforce < modify->nfix; iforce++) {
+ if (strstr(modify->fix[iforce]->style,"precession/spin")) {
+ precession_spin_flag = 1;
+ lockprecessionspin = (FixPrecessionSpin *) modify->fix[iforce];
+ }
+ }
+
+ // ptrs on the FixLangevinSpin class
+
+ for (iforce = 0; iforce < modify->nfix; iforce++) {
+ if (strstr(modify->fix[iforce]->style,"langevin/spin")) {
+ maglangevin_flag = 1;
+ locklangevinspin = (FixLangevinSpin *) modify->fix[iforce];
+ }
+ }
+
+ if (maglangevin_flag) {
+ if (locklangevinspin->tdamp_flag == 1) tdamp_flag = 1;
+ if (locklangevinspin->temp_flag == 1) temp_flag = 1;
+ }
+
+ // setting the sector variables/lists
+
+ nsectors = 0;
+ memory->create(rsec,3,"NVE/spin:rsec");
+
+ // perform the sectoring operation
+
+ if (sector_flag) sectoring();
+
+ // init. size of stacking lists (sectoring)
+
+ nlocal_max = atom->nlocal;
+ stack_head = memory->grow(stack_head,nsectors,"NVE/spin:stack_head");
+ stack_foot = memory->grow(stack_foot,nsectors,"NVE/spin:stack_foot");
+ backward_stacks = memory->grow(backward_stacks,nlocal_max,"NVE/spin:backward_stacks");
+ forward_stacks = memory->grow(forward_stacks,nlocal_max,"NVE/spin:forward_stacks");
+ if (nlocal_max == 0)
+ error->all(FLERR,"Incorrect value of nlocal_max");
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVESpin::initial_integrate(int vflag)
+{
+ double dtfm;
+
+ double **x = atom->x;
+ double **v = atom->v;
+ double **f = atom->f;
+ double *rmass = atom->rmass;
+ double *mass = atom->mass;
+ int nlocal = atom->nlocal;
+ if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+ int *type = atom->type;
+ int *mask = atom->mask;
+
+ // update half v for all atoms
+
+ if (lattice_flag) {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ if (rmass) dtfm = dtf / rmass[i];
+ else dtfm = dtf / mass[type[i]];
+ v[i][0] += dtfm * f[i][0];
+ v[i][1] += dtfm * f[i][1];
+ v[i][2] += dtfm * f[i][2];
+ }
+ }
+ }
+
+ // update half s for all atoms
+
+ if (sector_flag) { // sectoring seq. update
+ for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal
+ comm->forward_comm();
+ int i = stack_foot[j];
+ while (i >= 0) {
+ ComputeInteractionsSpin(i);
+ AdvanceSingleSpin(i);
+ i = forward_stacks[i];
+ }
+ }
+ for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal
+ comm->forward_comm();
+ int i = stack_head[j];
+ while (i >= 0) {
+ ComputeInteractionsSpin(i);
+ AdvanceSingleSpin(i);
+ i = backward_stacks[i];
+ }
+ }
+ } else if (sector_flag == 0) { // serial seq. update
+ comm->forward_comm(); // comm. positions of ghost atoms
+ for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal
+ ComputeInteractionsSpin(i);
+ AdvanceSingleSpin(i);
+ }
+ for (int i = nlocal-1; i >= 0; i--){ // advance quarter s for nlocal
+ ComputeInteractionsSpin(i);
+ AdvanceSingleSpin(i);
+ }
+ } else error->all(FLERR,"Illegal fix NVE/spin command");
+
+ // update x for all particles
+
+ if (lattice_flag) {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ x[i][0] += dtv * v[i][0];
+ x[i][1] += dtv * v[i][1];
+ x[i][2] += dtv * v[i][2];
+ }
+ }
+ }
+
+ // update half s for all particles
+
+ if (sector_flag) { // sectoring seq. update
+ for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal
+ comm->forward_comm();
+ int i = stack_foot[j];
+ while (i >= 0) {
+ ComputeInteractionsSpin(i);
+ AdvanceSingleSpin(i);
+ i = forward_stacks[i];
+ }
+ }
+ for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal
+ comm->forward_comm();
+ int i = stack_head[j];
+ while (i >= 0) {
+ ComputeInteractionsSpin(i);
+ AdvanceSingleSpin(i);
+ i = backward_stacks[i];
+ }
+ }
+ } else if (sector_flag == 0) { // serial seq. update
+ comm->forward_comm(); // comm. positions of ghost atoms
+ for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal-1
+ ComputeInteractionsSpin(i);
+ AdvanceSingleSpin(i);
+ }
+ for (int i = nlocal-1; i >= 0; i--){ // advance quarter s for nlocal-1
+ ComputeInteractionsSpin(i);
+ AdvanceSingleSpin(i);
+ }
+ } else error->all(FLERR,"Illegal fix NVE/spin command");
+
+}
+
+/* ----------------------------------------------------------------------
+ setup pre_neighbor()
+---------------------------------------------------------------------- */
+
+void FixNVESpin::setup_pre_neighbor()
+{
+ pre_neighbor();
+}
+
+/* ----------------------------------------------------------------------
+ store in two linked lists the advance order of the spins (sectoring)
+---------------------------------------------------------------------- */
+
+void FixNVESpin::pre_neighbor()
+{
+ double **x = atom->x;
+ int nlocal = atom->nlocal;
+
+ if (nlocal_max < nlocal) { // grow linked lists if necessary
+ nlocal_max = nlocal;
+ backward_stacks = memory->grow(backward_stacks,nlocal_max,"NVE/spin:backward_stacks");
+ forward_stacks = memory->grow(forward_stacks,nlocal_max,"NVE/spin:forward_stacks");
+ }
+
+ for (int j = 0; j < nsectors; j++) {
+ stack_head[j] = -1;
+ stack_foot[j] = -1;
+ }
+
+ int nseci;
+ for (int j = 0; j < nsectors; j++) { // stacking backward order
+ for (int i = 0; i < nlocal; i++) {
+ nseci = coords2sector(x[i]);
+ if (j != nseci) continue;
+ backward_stacks[i] = stack_head[j];
+ stack_head[j] = i;
+ }
+ }
+ for (int j = nsectors-1; j >= 0; j--) { // stacking forward order
+ for (int i = nlocal-1; i >= 0; i--) {
+ nseci = coords2sector(x[i]);
+ if (j != nseci) continue;
+ forward_stacks[i] = stack_foot[j];
+ stack_foot[j] = i;
+ }
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ compute the magnetic torque for the spin ii
+---------------------------------------------------------------------- */
+
+void FixNVESpin::ComputeInteractionsSpin(int i)
+{
+ double spi[3], fmi[3];
+
+ double **sp = atom->sp;
+ double **fm = atom->fm;
+
+ // force computation for spin i
+
+ spi[0] = sp[i][0];
+ spi[1] = sp[i][1];
+ spi[2] = sp[i][2];
+
+ fmi[0] = fmi[1] = fmi[2] = 0.0;
+
+ // update magnetic pair interactions
+
+ if (pair_spin_flag) {
+ for (int k = 0; k < npairspin; k++) {
+ spin_pairs[k]->compute_single_pair(i,fmi);
+ }
+ }
+
+ // update magnetic precession interactions
+
+ if (precession_spin_flag) {
+ lockprecessionspin->compute_single_precession(i,spi,fmi);
+ }
+
+ // update langevin damping and random force
+
+ if (maglangevin_flag) { // mag. langevin
+ if (tdamp_flag) { // transverse damping
+ locklangevinspin->add_tdamping(spi,fmi);
+ }
+ if (temp_flag) { // spin temperature
+ locklangevinspin->add_temperature(fmi);
+ }
+ }
+
+ // replace the magnetic force fm[i] by its new value fmi
+
+ fm[i][0] = fmi[0];
+ fm[i][1] = fmi[1];
+ fm[i][2] = fmi[2];
+
+}
+
+/* ----------------------------------------------------------------------
+ divide each domain into 8 sectors
+---------------------------------------------------------------------- */
+
+void FixNVESpin::sectoring()
+{
+ int sec[3];
+ double sublo[3],subhi[3];
+ double* sublotmp = domain->sublo;
+ double* subhitmp = domain->subhi;
+ for (int dim = 0 ; dim < 3 ; dim++) {
+ sublo[dim]=sublotmp[dim];
+ subhi[dim]=subhitmp[dim];
+ }
+
+ const double rsx = subhi[0] - sublo[0];
+ const double rsy = subhi[1] - sublo[1];
+ const double rsz = subhi[2] - sublo[2];
+
+ // extract larger cutoff from PairSpin styles
+
+ double rv, cutoff;
+ rv = cutoff = 0.0;
+ int dim = 0;
+ for (int i = 0; i < npairspin ; i++) {
+ cutoff = *((double *) spin_pairs[i]->extract("cut",dim));
+ rv = MAX(rv,cutoff);
+ }
+
+ if (rv == 0.0)
+ error->all(FLERR,"Illegal sectoring operation");
+
+ double rax = rsx/rv;
+ double ray = rsy/rv;
+ double raz = rsz/rv;
+
+ sec[0] = 1;
+ sec[1] = 1;
+ sec[2] = 1;
+ if (rax >= 2.0) sec[0] = 2;
+ if (ray >= 2.0) sec[1] = 2;
+ if (raz >= 2.0) sec[2] = 2;
+
+ nsectors = sec[0]*sec[1]*sec[2];
+
+ if (sector_flag == 1 && nsectors != 8)
+ error->all(FLERR,"Illegal sectoring operation");
+
+ rsec[0] = rsx;
+ rsec[1] = rsy;
+ rsec[2] = rsz;
+ if (sec[0] == 2) rsec[0] = rsx/2.0;
+ if (sec[1] == 2) rsec[1] = rsy/2.0;
+ if (sec[2] == 2) rsec[2] = rsz/2.0;
+
+}
+
+/* ----------------------------------------------------------------------
+ define sector for an atom at a position x[i]
+---------------------------------------------------------------------- */
+
+int FixNVESpin::coords2sector(double *x)
+{
+ int nseci;
+ int seci[3];
+ double sublo[3];
+ double* sublotmp = domain->sublo;
+ for (int dim = 0 ; dim<3 ; dim++) {
+ sublo[dim]=sublotmp[dim];
+ }
+
+ seci[0] = x[0] > (sublo[0] + rsec[0]);
+ seci[1] = x[1] > (sublo[1] + rsec[1]);
+ seci[2] = x[2] > (sublo[2] + rsec[2]);
+
+ nseci = (seci[0] + 2*seci[1] + 4*seci[2]);
+
+ return nseci;
+}
+
+/* ----------------------------------------------------------------------
+ advance the spin i of a timestep dts
+---------------------------------------------------------------------- */
+
+void FixNVESpin::AdvanceSingleSpin(int i)
+{
+ int j=0;
+ int *sametag = atom->sametag;
+ double **sp = atom->sp;
+ double **fm = atom->fm;
+ double msq,scale,fm2,energy,dts2;
+ double cp[3],g[3];
+
+ cp[0] = cp[1] = cp[2] = 0.0;
+ g[0] = g[1] = g[2] = 0.0;
+ fm2 = (fm[i][0]*fm[i][0])+(fm[i][1]*fm[i][1])+(fm[i][2]*fm[i][2]);
+ energy = (sp[i][0]*fm[i][0])+(sp[i][1]*fm[i][1])+(sp[i][2]*fm[i][2]);
+ dts2 = dts*dts;
+
+ cp[0] = fm[i][1]*sp[i][2]-fm[i][2]*sp[i][1];
+ cp[1] = fm[i][2]*sp[i][0]-fm[i][0]*sp[i][2];
+ cp[2] = fm[i][0]*sp[i][1]-fm[i][1]*sp[i][0];
+
+ g[0] = sp[i][0]+cp[0]*dts;
+ g[1] = sp[i][1]+cp[1]*dts;
+ g[2] = sp[i][2]+cp[2]*dts;
+
+ g[0] += (fm[i][0]*energy-0.5*sp[i][0]*fm2)*0.5*dts2;
+ g[1] += (fm[i][1]*energy-0.5*sp[i][1]*fm2)*0.5*dts2;
+ g[2] += (fm[i][2]*energy-0.5*sp[i][2]*fm2)*0.5*dts2;
+
+ g[0] /= (1+0.25*fm2*dts2);
+ g[1] /= (1+0.25*fm2*dts2);
+ g[2] /= (1+0.25*fm2*dts2);
+
+ sp[i][0] = g[0];
+ sp[i][1] = g[1];
+ sp[i][2] = g[2];
+
+ // renormalization (check if necessary)
+
+ msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2];
+ scale = 1.0/sqrt(msq);
+ sp[i][0] *= scale;
+ sp[i][1] *= scale;
+ sp[i][2] *= scale;
+
+ // comm. sp[i] to atoms with same tag (for serial algo)
+
+ if (sector_flag == 0) {
+ if (sametag[i] >= 0) {
+ j = sametag[i];
+ while (j >= 0) {
+ sp[j][0] = sp[i][0];
+ sp[j][1] = sp[i][1];
+ sp[j][2] = sp[i][2];
+ j = sametag[j];
+ }
+ }
+ }
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVESpin::final_integrate()
+{
+ double dtfm;
+
+ double **v = atom->v;
+ double **f = atom->f;
+ double *rmass = atom->rmass;
+ double *mass = atom->mass;
+ int nlocal = atom->nlocal;
+ if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+ int *type = atom->type;
+ int *mask = atom->mask;
+
+ // update half v for all particles
+
+ if (lattice_flag) {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ if (rmass) dtfm = dtf / rmass[i];
+ else dtfm = dtf / mass[type[i]];
+ v[i][0] += dtfm * f[i][0];
+ v[i][1] += dtfm * f[i][1];
+ v[i][2] += dtfm * f[i][2];
+ }
+ }
+ }
+
+}
diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h
new file mode 100644
index 0000000000000000000000000000000000000000..afc1db14d698ba238655f793da953b9918f4cc23
--- /dev/null
+++ b/src/SPIN/fix_nve_spin.h
@@ -0,0 +1,112 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(nve/spin,FixNVESpin)
+
+#else
+
+#ifndef LMP_FIX_NVE_SPIN_H
+#define LMP_FIX_NVE_SPIN_H
+
+#include "fix.h"
+#include "pair.h"
+#include "pair_spin.h"
+
+namespace LAMMPS_NS {
+
+class FixNVESpin : public Fix {
+friend class PairSpin;
+ public:
+ FixNVESpin(class LAMMPS *, int, char **);
+ virtual ~FixNVESpin();
+ int setmask();
+ void init();
+ virtual void initial_integrate(int);
+ virtual void final_integrate();
+
+ void ComputeInteractionsSpin(int); // compute and advance single spin functions
+ void AdvanceSingleSpin(int);
+
+ void sectoring(); // sectoring operation functions
+ int coords2sector(double *);
+
+ void setup_pre_neighbor();
+ void pre_neighbor();
+
+ int lattice_flag; // lattice_flag = 0 if spins only
+ // lattice_flag = 1 if spin-lattice calc.
+
+
+ protected:
+ int sector_flag; // sector_flag = 0 if serial algorithm
+ // sector_flag = 1 if parallel algorithm
+
+ double dtv, dtf, dts; // velocity, force, and spin timesteps
+
+ int nlocal_max; // max value of nlocal (for lists size)
+
+ int pair_spin_flag; // magnetic pair flags
+ int precession_spin_flag; // magnetic precession flags
+ int maglangevin_flag; // magnetic langevin flags
+ int tdamp_flag, temp_flag;
+
+ // pointers to magnetic fixes
+
+ class FixPrecessionSpin *lockprecessionspin;
+ class FixLangevinSpin *locklangevinspin;
+
+ // pointers to magnetic pair styles
+
+ int npairs, npairspin; // # of pairs, and # of spin pairs
+ class Pair *pair;
+ class PairSpin **spin_pairs; // vector of spin pairs
+
+ // sectoring variables
+
+ int nsectors;
+ double *rsec;
+
+ // stacking variables for sectoring algorithm
+
+ int *stack_head; // index of first atom in backward_stacks
+ int *stack_foot; // index of first atom in forward_stacks
+ int *backward_stacks; // index of next atom in backward stack
+ int *forward_stacks; // index of next atom in forward stack
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal fix NVE/spin command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Pair spin requires atom attribute spin
+
+An atom/spin style with this attribute is needed.
+
+E: Illegal sectoring operation
+
+The number of processes does not match the size of the system.
+See the documentation of the sectoring method.
+
+*/
diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..b908478952941416546c4b083833f59dd9729a1c
--- /dev/null
+++ b/src/SPIN/fix_precession_spin.cpp
@@ -0,0 +1,282 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+ Contributing authors: Julien Tranchida (SNL)
+ Aidan Thompson (SNL)
+
+ Please cite the related publication:
+ Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
+ Massively parallel symplectic algorithm for coupled magnetic spin dynamics
+ and molecular dynamics. Journal of Computational Physics.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+
+#include "atom.h"
+#include "domain.h"
+#include "error.h"
+#include "fix_precession_spin.h"
+#include "force.h"
+#include "input.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "respa.h"
+#include "update.h"
+#include "variable.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathConst;
+
+enum{CONSTANT,EQUAL};
+
+/* ---------------------------------------------------------------------- */
+
+FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
+{
+ if (narg < 7) error->all(FLERR,"Illegal precession/spin command");
+
+ // magnetic interactions coded for cartesian coordinates
+
+ hbar = force->hplanck/MY_2PI;
+
+ dynamic_group_allow = 1;
+ scalar_flag = 1;
+ global_freq = 1;
+ extscalar = 1;
+ respa_level_support = 1;
+ ilevel_respa = 0;
+
+ magstr = NULL;
+ magfieldstyle = CONSTANT;
+
+ H_field = 0.0;
+ nhx = nhy = nhz = 0.0;
+ hx = hy = hz = 0.0;
+ Ka = 0.0;
+ nax = nay = naz = 0.0;
+ Kax = Kay = Kaz = 0.0;
+
+ zeeman_flag = aniso_flag = 0;
+
+ int iarg = 3;
+ while (iarg < narg) {
+ if (strcmp(arg[iarg],"zeeman") == 0) {
+ if (iarg+4 > narg) error->all(FLERR,"Illegal fix precession/spin command");
+ zeeman_flag = 1;
+ H_field = force->numeric(FLERR,arg[iarg+1]);
+ nhx = force->numeric(FLERR,arg[iarg+2]);
+ nhy = force->numeric(FLERR,arg[iarg+3]);
+ nhz = force->numeric(FLERR,arg[iarg+4]);
+ iarg += 5;
+ } else if (strcmp(arg[iarg],"anisotropy") == 0) {
+ if (iarg+4 > narg) error->all(FLERR,"Illegal fix precession/spin command");
+ aniso_flag = 1;
+ Ka = force->numeric(FLERR,arg[iarg+1]);
+ nax = force->numeric(FLERR,arg[iarg+2]);
+ nay = force->numeric(FLERR,arg[iarg+3]);
+ naz = force->numeric(FLERR,arg[iarg+4]);
+ iarg += 5;
+ } else error->all(FLERR,"Illegal precession/spin command");
+ }
+
+ degree2rad = MY_PI/180.0;
+ time_origin = update->ntimestep;
+
+ eflag = 0;
+ emag = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixPrecessionSpin::~FixPrecessionSpin()
+{
+ delete [] magstr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixPrecessionSpin::setmask()
+{
+ int mask = 0;
+ mask |= POST_FORCE;
+ mask |= THERMO_ENERGY;
+ mask |= POST_FORCE_RESPA;
+ return mask;
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void FixPrecessionSpin::init()
+{
+ const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
+ const double mub = 5.78901e-5; // in eV/T
+ const double gyro = mub/hbar; // in rad.THz/T
+
+ H_field *= gyro; // in rad.THz
+ Ka /= hbar; // in rad.THz
+
+ if (strstr(update->integrate_style,"respa")) {
+ ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
+ if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
+ }
+
+ if (magstr) {
+ magvar = input->variable->find(magstr);
+ if (magvar < 0)
+ error->all(FLERR,"Illegal precession/spin command");
+ if (!input->variable->equalstyle(magvar))
+ error->all(FLERR,"Illegal precession/spin command");
+ }
+
+ varflag = CONSTANT;
+ if (magfieldstyle != CONSTANT) varflag = EQUAL;
+
+ // set magnetic field components
+
+ if (varflag == CONSTANT) set_magneticprecession();
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPrecessionSpin::setup(int vflag)
+{
+ if (strstr(update->integrate_style,"verlet"))
+ post_force(vflag);
+ else {
+ ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
+ post_force_respa(vflag,ilevel_respa,0);
+ ((Respa *) update->integrate)->copy_f_flevel(ilevel_respa);
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPrecessionSpin::post_force(int vflag)
+{
+ // update mag field with time (potential improvement)
+
+ if (varflag != CONSTANT) {
+ modify->clearstep_compute();
+ modify->addstep_compute(update->ntimestep + 1);
+ set_magneticprecession(); // update mag. field if time-dep.
+ }
+
+ double **sp = atom->sp;
+ double **fm = atom->fm;
+ double spi[3], fmi[3];
+ const int nlocal = atom->nlocal;
+
+ eflag = 0;
+ emag = 0.0;
+
+ for (int i = 0; i < nlocal; i++) {
+ spi[0] = sp[i][0];
+ spi[1] = sp[i][1];
+ spi[2] = sp[i][2];
+ fmi[0] = fmi[1] = fmi[2] = 0.0;
+
+ if (zeeman_flag) { // compute Zeeman interaction
+ compute_zeeman(i,fmi);
+ emag -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
+ }
+
+ if (aniso_flag) { // compute magnetic anisotropy
+ compute_anisotropy(spi,fmi);
+ emag -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
+ }
+
+ fm[i][0] += fmi[0];
+ fm[i][1] += fmi[1];
+ fm[i][2] += fmi[2];
+ }
+ emag *= hbar;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPrecessionSpin::compute_single_precession(int i, double spi[3], double fmi[3])
+{
+ if (zeeman_flag) {
+ compute_zeeman(i,fmi);
+ }
+ if (aniso_flag) {
+ compute_anisotropy(spi,fmi);
+ }
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void FixPrecessionSpin::compute_zeeman(int i, double fmi[3])
+{
+ double **sp = atom->sp;
+ fmi[0] -= sp[i][3]*hx;
+ fmi[1] -= sp[i][3]*hy;
+ fmi[2] -= sp[i][3]*hz;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPrecessionSpin::compute_anisotropy(double spi[3], double fmi[3])
+{
+ double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2];
+ fmi[0] += scalar*Kax;
+ fmi[1] += scalar*Kay;
+ fmi[2] += scalar*Kaz;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPrecessionSpin::post_force_respa(int vflag, int ilevel, int iloop)
+{
+ if (ilevel == ilevel_respa) post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPrecessionSpin::set_magneticprecession()
+{
+ if (zeeman_flag) {
+ hx = H_field*nhx;
+ hy = H_field*nhy;
+ hz = H_field*nhz;
+ }
+ if (aniso_flag) {
+ Kax = 2.0*Ka*nax;
+ Kay = 2.0*Ka*nay;
+ Kaz = 2.0*Ka*naz;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ potential energy in magnetic field
+------------------------------------------------------------------------- */
+
+double FixPrecessionSpin::compute_scalar()
+{
+ // only sum across procs one time
+
+ if (eflag == 0) {
+ MPI_Allreduce(&emag,&emag_all,1,MPI_DOUBLE,MPI_SUM,world);
+ eflag = 1;
+ }
+ return emag_all;
+}
diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h
new file mode 100644
index 0000000000000000000000000000000000000000..53ae4ba1245f989741354e4949b35169911dc878
--- /dev/null
+++ b/src/SPIN/fix_precession_spin.h
@@ -0,0 +1,92 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(precession/spin,FixPrecessionSpin)
+
+#else
+
+#ifndef LMP_FIX_PRECESSION_SPIN_H
+#define LMP_FIX_PRECESSION_SPIN_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixPrecessionSpin : public Fix {
+ friend class FixPour;
+
+ public:
+ FixPrecessionSpin(class LAMMPS *, int, char **);
+ ~FixPrecessionSpin();
+ int setmask();
+ void init();
+ void setup(int);
+ virtual void post_force(int);
+ virtual void post_force_respa(int, int, int);
+ double compute_scalar();
+
+ int zeeman_flag, aniso_flag;
+ void compute_single_precession(int, double *, double *);
+ void compute_zeeman(int, double *);
+ void compute_anisotropy(double *, double *);
+
+ protected:
+ int style; // style of the magnetic precession
+
+ double degree2rad;
+ double hbar;
+ int ilevel_respa;
+ int time_origin;
+ int eflag;
+ double emag, emag_all;
+
+ int varflag;
+ int magfieldstyle;
+ int magvar;
+ char *magstr;
+
+ // zeeman field intensity and direction
+
+ double H_field;
+ double nhx, nhy, nhz;
+ double hx, hy, hz; // temp. force variables
+
+ // magnetic anisotropy intensity and direction
+
+ double Ka;
+ double nax, nay, naz;
+ double Kax, Kay, Kaz; // temp. force variables
+
+ void set_magneticprecession();
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal precession/spin command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+precession/spin fix command has 7 arguments:
+fix ID group precession/spin magnitude (T or eV) style (zeeman or anisotropy)
+direction (3 cartesian coordinates)
+*/
diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..398206b26ee3233b42707585d4bb2dd7dac0c4c6
--- /dev/null
+++ b/src/SPIN/pair_spin.cpp
@@ -0,0 +1,96 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+ Contributing authors: Julien Tranchida (SNL)
+ Aidan Thompson (SNL)
+
+ Please cite the related publication:
+ Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
+ Massively parallel symplectic algorithm for coupled magnetic spin dynamics
+ and molecular dynamics. Journal of Computational Physics.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "fix.h"
+#include "fix_nve_spin.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "pair.h"
+#include "pair_hybrid.h"
+#include "pair_hybrid_overlay.h"
+#include "pair_spin.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp)
+{
+ hbar = force->hplanck/MY_2PI;
+ single_enable = 0;
+ no_virial_fdotr_compute = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairSpin::~PairSpin() {}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairSpin::settings(int narg, char **arg)
+{
+ if (narg < 1 || narg > 2)
+ error->all(FLERR,"Incorrect number of args in pair_style pair/spin command");
+
+ // pair/spin need the metal unit style
+
+ if (strcmp(update->unit_style,"metal") != 0)
+ error->all(FLERR,"pair/spin style requires metal units");
+
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairSpin::init_style()
+{
+ if (!atom->sp_flag)
+ error->all(FLERR,"Pair spin requires atom/spin style");
+
+ // checking if nve/spin is a listed fix
+
+ int ifix = 0;
+ while (ifix < modify->nfix) {
+ if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
+ ifix++;
+ }
+ if (ifix == modify->nfix)
+ error->all(FLERR,"pair/spin style requires nve/spin");
+}
diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h
new file mode 100644
index 0000000000000000000000000000000000000000..100eec17325ce94f187a1bbec2ff3f664bc0fa63
--- /dev/null
+++ b/src/SPIN/pair_spin.h
@@ -0,0 +1,70 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(pair/spin,PairSpin)
+
+#else
+
+#ifndef LMP_PAIR_SPIN_H
+#define LMP_PAIR_SPIN_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairSpin : public Pair {
+friend class FixNVESpin;
+ public:
+ PairSpin(class LAMMPS *);
+ virtual ~PairSpin();
+ virtual void settings(int, char **);
+ virtual void coeff(int, char **) {}
+ virtual void init_style();
+ virtual double init_one(int, int) {return 0.0;}
+ virtual void *extract(const char *, int &) {return NULL;}
+
+ virtual void compute(int, int) {}
+ virtual void compute_single_pair(int, double *) {}
+
+ protected:
+ double hbar; // Planck constant (eV.ps.rad-1)
+
+ virtual void allocate() {}
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args in pair_spin command
+
+Self-explanatory.
+
+E: Spin simulations require metal unit style
+
+Self-explanatory.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+E: Pair spin requires atom attribute spin
+
+The atom style defined does not have these attributes.
+
+*/
diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..b792969c5dcd5bc4c5d238143de90455c8cf885d
--- /dev/null
+++ b/src/SPIN/pair_spin_dmi.cpp
@@ -0,0 +1,519 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+ Contributing authors: Julien Tranchida (SNL)
+ Aidan Thompson (SNL)
+
+ Please cite the related publication:
+ Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
+ Massively parallel symplectic algorithm for coupled magnetic spin dynamics
+ and molecular dynamics. Journal of Computational Physics.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "fix.h"
+#include "fix_nve_spin.h"
+#include "pair_hybrid.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "pair_spin_dmi.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairSpinDmi::PairSpinDmi(LAMMPS *lmp) : PairSpin(lmp),
+lockfixnvespin(NULL)
+{
+ single_enable = 0;
+ no_virial_fdotr_compute = 1;
+ lattice_flag = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairSpinDmi::~PairSpinDmi()
+{
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(cut_spin_dmi);
+ memory->destroy(DM);
+ memory->destroy(v_dmx);
+ memory->destroy(v_dmy);
+ memory->destroy(v_dmz);
+ memory->destroy(cutsq);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairSpinDmi::settings(int narg, char **arg)
+{
+ if (narg < 1 || narg > 2)
+ error->all(FLERR,"Incorrect number of args in pair/spin/dmi command");
+
+ if (strcmp(update->unit_style,"metal") != 0)
+ error->all(FLERR,"Spin simulations require metal unit style");
+
+ cut_spin_dmi_global = force->numeric(FLERR,arg[0]);
+
+ // reset cutoffs that have been explicitly set
+
+ if (allocated) {
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++) {
+ for (j = i+1; j <= atom->ntypes; j++) {
+ if (setflag[i][j]) {
+ cut_spin_dmi[i][j] = cut_spin_dmi_global;
+ }
+ }
+ }
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type spin pairs (only one for now)
+------------------------------------------------------------------------- */
+
+void PairSpinDmi::coeff(int narg, char **arg)
+{
+ if (!allocated) allocate();
+
+ // check if args correct
+
+ if (strcmp(arg[2],"dmi") != 0)
+ error->all(FLERR,"Incorrect args in pair_style command");
+ if (narg != 8)
+ error->all(FLERR,"Incorrect args in pair_style command");
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ const double rij = force->numeric(FLERR,arg[3]);
+ const double dm = (force->numeric(FLERR,arg[4]))/hbar;
+ double dmx = force->numeric(FLERR,arg[5]);
+ double dmy = force->numeric(FLERR,arg[6]);
+ double dmz = force->numeric(FLERR,arg[7]);
+
+ double inorm = 1.0/(dmx*dmx+dmy*dmy+dmz*dmz);
+ dmx *= inorm;
+ dmy *= inorm;
+ dmz *= inorm;
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ cut_spin_dmi[i][j] = rij;
+ DM[i][j] = dm;
+ v_dmx[i][j] = dmx * dm;
+ v_dmy[i][j] = dmy * dm;
+ v_dmz[i][j] = dmz * dm;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+ if (count == 0)
+ error->all(FLERR,"Incorrect args in pair_style command");
+
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairSpinDmi::init_style()
+{
+ if (!atom->sp_flag)
+ error->all(FLERR,"Pair spin requires atom/spin style");
+
+ // need a full neighbor list
+
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full = 1;
+
+ // checking if nve/spin is a listed fix
+
+ int ifix = 0;
+ while (ifix < modify->nfix) {
+ if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
+ ifix++;
+ }
+ if (ifix == modify->nfix)
+ error->all(FLERR,"pair/spin style requires nve/spin");
+
+ // get the lattice_flag from nve/spin
+
+ for (int i = 0; i < modify->nfix; i++) {
+ if (strcmp(modify->fix[i]->style,"nve/spin") == 0) {
+ lockfixnvespin = (FixNVESpin *) modify->fix[i];
+ lattice_flag = lockfixnvespin->lattice_flag;
+ }
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairSpinDmi::init_one(int i, int j)
+{
+
+ if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+ return cut_spin_dmi_global;
+}
+
+/* ----------------------------------------------------------------------
+ extract the larger cutoff
+------------------------------------------------------------------------- */
+
+void *PairSpinDmi::extract(const char *str, int &dim)
+{
+ dim = 0;
+ if (strcmp(str,"cut") == 0) return (void *) &cut_spin_dmi_global;
+ return NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinDmi::compute(int eflag, int vflag)
+{
+ int i,j,ii,jj,inum,jnum,itype,jtype;
+ double evdwl, ecoul;
+ double xi[3], rij[3], eij[3];
+ double spi[3], spj[3];
+ double fi[3], fmi[3];
+ double local_cut2;
+ double rsq, inorm;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ evdwl = ecoul = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double **fm = atom->fm;
+ double **sp = atom->sp;
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+ int newton_pair = force->newton_pair;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // dmi computation
+ // loop over all atoms
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ itype = type[i];
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+ xi[0] = x[i][0];
+ xi[1] = x[i][1];
+ xi[2] = x[i][2];
+ spi[0] = sp[i][0];
+ spi[1] = sp[i][1];
+ spi[2] = sp[i][2];
+
+
+ // loop on neighbors
+
+ for (jj = 0; jj < jnum; jj++) {
+
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtype = type[j];
+
+ spj[0] = sp[j][0];
+ spj[1] = sp[j][1];
+ spj[2] = sp[j][2];
+
+ evdwl = 0.0;
+
+ fi[0] = fi[1] = fi[2] = 0.0;
+ fmi[0] = fmi[1] = fmi[2] = 0.0;
+ rij[0] = rij[1] = rij[2] = 0.0;
+ eij[0] = eij[1] = eij[2] = 0.0;
+
+ rij[0] = x[j][0] - xi[0];
+ rij[1] = x[j][1] - xi[1];
+ rij[2] = x[j][2] - xi[2];
+ rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+ inorm = 1.0/sqrt(rsq);
+ eij[0] = rij[0]*inorm;
+ eij[1] = rij[1]*inorm;
+ eij[2] = rij[2]*inorm;
+
+ local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype];
+
+ // compute dmi interaction
+
+ if (rsq <= local_cut2) {
+ compute_dmi(i,j,eij,fmi,spj);
+ if (lattice_flag) {
+ compute_dmi_mech(fi);
+ }
+ }
+
+ f[i][0] += fi[0];
+ f[i][1] += fi[1];
+ f[i][2] += fi[2];
+ fm[i][0] += fmi[0];
+ fm[i][1] += fmi[1];
+ fm[i][2] += fmi[2];
+
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= fi[0];
+ f[j][1] -= fi[1];
+ f[j][2] -= fi[2];
+ }
+
+ if (eflag) {
+ evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
+ evdwl *= hbar;
+ } else evdwl = 0.0;
+
+ if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
+ evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
+ }
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
+{
+ int *type = atom->type;
+ double **x = atom->x;
+ double **sp = atom->sp;
+ double local_cut2;
+
+ double xi[3], rij[3], eij[3];
+ double spj[3];
+
+ int i,j,jnum,itype,jtype;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ double rsq, inorm;
+
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ i = ilist[ii];
+ itype = type[i];
+
+ xi[0] = x[i][0];
+ xi[1] = x[i][1];
+ xi[2] = x[i][2];
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (int jj = 0; jj < jnum; jj++) {
+
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtype = type[j];
+
+ spj[0] = sp[j][0];
+ spj[1] = sp[j][1];
+ spj[2] = sp[j][2];
+
+ rij[0] = x[j][0] - xi[0];
+ rij[1] = x[j][1] - xi[1];
+ rij[2] = x[j][2] - xi[2];
+ rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+ inorm = 1.0/sqrt(rsq);
+ eij[0] = rij[0]*inorm;
+ eij[1] = rij[1]*inorm;
+ eij[2] = rij[2]*inorm;
+
+ local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype];
+
+ if (rsq <= local_cut2) {
+ compute_dmi(i,j,eij,fmi,spj);
+ }
+
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ compute the dmi interaction between spin i and spin j
+------------------------------------------------------------------------- */
+
+void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double spj[3])
+{
+ int *type = atom->type;
+ int itype, jtype;
+ double dmix, dmiy, dmiz;
+ itype = type[i];
+ jtype = type[j];
+
+ dmix = eij[1]*v_dmz[itype][jtype] - eij[2]*v_dmy[itype][jtype];
+ dmiy = eij[2]*v_dmx[itype][jtype] - eij[2]*v_dmz[itype][jtype];
+ dmiz = eij[0]*v_dmy[itype][jtype] - eij[1]*v_dmx[itype][jtype];
+
+ fmi[0] += (spj[1]*dmiz - spj[2]*dmiy);
+ fmi[1] += (spj[2]*dmix - spj[0]*dmiz);
+ fmi[2] += (spj[0]*dmiy - spj[1]*dmix);
+}
+
+/* ----------------------------------------------------------------------
+ compute the mechanical force due to the dmi interaction between atom i and atom j
+------------------------------------------------------------------------- */
+
+void PairSpinDmi::compute_dmi_mech(double fi[3])
+{
+ fi[0] += 0.0;
+ fi[1] += 0.0;
+ fi[2] += 0.0;
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairSpinDmi::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cut_spin_dmi,n+1,n+1,"pair:cut_spin_dmi");
+ memory->create(DM,n+1,n+1,"pair:DM");
+ memory->create(v_dmx,n+1,n+1,"pair:DM_vector_x");
+ memory->create(v_dmy,n+1,n+1,"pair:DM_vector_y");
+ memory->create(v_dmz,n+1,n+1,"pair:DM_vector_z");
+
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+}
+
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinDmi::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+ fwrite(&DM[i][j],sizeof(double),1,fp);
+ fwrite(&v_dmx[i][j],sizeof(double),1,fp);
+ fwrite(&v_dmy[i][j],sizeof(double),1,fp);
+ fwrite(&v_dmz[i][j],sizeof(double),1,fp);
+ fwrite(&cut_spin_dmi[i][j],sizeof(double),1,fp);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinDmi::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++) {
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) {
+ fread(&DM[i][j],sizeof(double),1,fp);
+ fread(&v_dmx[i][j],sizeof(double),1,fp);
+ fread(&v_dmy[i][j],sizeof(double),1,fp);
+ fread(&v_dmz[i][j],sizeof(double),1,fp);
+ fread(&cut_spin_dmi[i][j],sizeof(double),1,fp);
+ }
+ MPI_Bcast(&DM[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&v_dmx[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&v_dmy[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&v_dmz[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_spin_dmi[i][j],1,MPI_DOUBLE,0,world);
+ }
+ }
+ }
+}
+
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinDmi::write_restart_settings(FILE *fp)
+{
+ fwrite(&cut_spin_dmi_global,sizeof(double),1,fp);
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinDmi::read_restart_settings(FILE *fp)
+{
+ if (comm->me == 0) {
+ fread(&cut_spin_dmi_global,sizeof(double),1,fp);
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&cut_spin_dmi_global,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h
new file mode 100644
index 0000000000000000000000000000000000000000..a309f0c8d52ade48d42cffc26254e5a5c6839988
--- /dev/null
+++ b/src/SPIN/pair_spin_dmi.h
@@ -0,0 +1,84 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(spin/dmi,PairSpinDmi)
+
+#else
+
+#ifndef LMP_PAIR_SPIN_DMI_H
+#define LMP_PAIR_SPIN_DMI_H
+
+#include "pair_spin.h"
+
+namespace LAMMPS_NS {
+
+class PairSpinDmi : public PairSpin {
+ public:
+ PairSpinDmi(class LAMMPS *);
+ virtual ~PairSpinDmi();
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ double init_one(int, int);
+ void *extract(const char *, int &);
+
+ void compute(int, int);
+ void compute_single_pair(int, double *);
+
+ void compute_dmi(int, int, double *, double *, double *);
+ void compute_dmi_mech(double *);
+
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_restart_settings(FILE *);
+ void read_restart_settings(FILE *);
+
+ double cut_spin_dmi_global; // short range pair cutoff
+
+ protected:
+ double **DM; // dmi coeff in eV
+ double **v_dmx, **v_dmy, **v_dmz; // dmi direction
+ double **cut_spin_dmi; // cutoff distance dmi
+
+ int lattice_flag; // flag for mech force computation
+ class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args in pair_spin command
+
+Self-explanatory.
+
+E: Spin simulations require metal unit style
+
+Self-explanatory.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+E: Pair spin requires atom attribute spin
+
+The atom style defined does not have these attributes.
+
+*/
diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..1b7b36b6dbac6d6cb69ef566e1bd71132c3b4d3b
--- /dev/null
+++ b/src/SPIN/pair_spin_exchange.cpp
@@ -0,0 +1,524 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+ Contributing authors: Julien Tranchida (SNL)
+ Aidan Thompson (SNL)
+
+ Please cite the related publication:
+ Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
+ Massively parallel symplectic algorithm for coupled magnetic spin dynamics
+ and molecular dynamics. Journal of Computational Physics.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "fix.h"
+#include "fix_nve_spin.h"
+#include "force.h"
+#include "pair_hybrid.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "pair_spin_exchange.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairSpinExchange::PairSpinExchange(LAMMPS *lmp) : PairSpin(lmp),
+lockfixnvespin(NULL)
+{
+ single_enable = 0;
+ no_virial_fdotr_compute = 1;
+ lattice_flag = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairSpinExchange::~PairSpinExchange()
+{
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(cut_spin_exchange);
+ memory->destroy(J1_mag);
+ memory->destroy(J1_mech);
+ memory->destroy(J2);
+ memory->destroy(J3);
+ memory->destroy(cutsq); // to be deleted
+ }
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairSpinExchange::settings(int narg, char **arg)
+{
+ if (narg < 1 || narg > 2)
+ error->all(FLERR,"Incorrect number of args in pair_style pair/spin command");
+
+ if (strcmp(update->unit_style,"metal") != 0)
+ error->all(FLERR,"Spin simulations require metal unit style");
+
+ cut_spin_exchange_global = force->numeric(FLERR,arg[0]);
+
+ // reset cutoffs that have been explicitly set
+
+ if (allocated) {
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i+1; j <= atom->ntypes; j++)
+ if (setflag[i][j]) {
+ cut_spin_exchange[i][j] = cut_spin_exchange_global;
+ }
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type spin pairs (only one for now)
+------------------------------------------------------------------------- */
+
+void PairSpinExchange::coeff(int narg, char **arg)
+{
+ if (!allocated) allocate();
+
+ // check if args correct
+
+ if (strcmp(arg[2],"exchange") != 0)
+ error->all(FLERR,"Incorrect args in pair_style command");
+ if (narg != 7)
+ error->all(FLERR,"Incorrect args in pair_style command");
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ // get exchange arguments from input command
+
+ const double rc = force->numeric(FLERR,arg[3]);
+ const double j1 = force->numeric(FLERR,arg[4]);
+ const double j2 = force->numeric(FLERR,arg[5]);
+ const double j3 = force->numeric(FLERR,arg[6]);
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ cut_spin_exchange[i][j] = rc;
+ J1_mag[i][j] = j1/hbar;
+ J1_mech[i][j] = j1;
+ J2[i][j] = j2;
+ J3[i][j] = j3;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+ if (count == 0)
+ error->all(FLERR,"Incorrect args in pair_style command");
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairSpinExchange::init_style()
+{
+ if (!atom->sp_flag)
+ error->all(FLERR,"Pair spin requires atom/spin style");
+
+ // need a full neighbor list
+
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full = 1;
+
+ // checking if nve/spin is a listed fix
+
+ int ifix = 0;
+ while (ifix < modify->nfix) {
+ if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
+ ifix++;
+ }
+ if (ifix == modify->nfix)
+ error->all(FLERR,"pair/spin style requires nve/spin");
+
+ // get the lattice_flag from nve/spin
+
+ for (int i = 0; i < modify->nfix; i++) {
+ if (strcmp(modify->fix[i]->style,"nve/spin") == 0) {
+ lockfixnvespin = (FixNVESpin *) modify->fix[i];
+ lattice_flag = lockfixnvespin->lattice_flag;
+ }
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairSpinExchange::init_one(int i, int j)
+{
+
+ if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+ return cut_spin_exchange_global;
+}
+
+/* ----------------------------------------------------------------------
+ extract the larger cutoff
+------------------------------------------------------------------------- */
+
+void *PairSpinExchange::extract(const char *str, int &dim)
+{
+ dim = 0;
+ if (strcmp(str,"cut") == 0) return (void *) &cut_spin_exchange_global;
+ return NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinExchange::compute(int eflag, int vflag)
+{
+ int i,j,ii,jj,inum,jnum,itype,jtype;
+ double evdwl, ecoul;
+ double xi[3], rij[3], eij[3];
+ double spi[3], spj[3];
+ double fi[3], fmi[3];
+ double local_cut2;
+ double rsq, inorm;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ evdwl = ecoul = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double **fm = atom->fm;
+ double **sp = atom->sp;
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+ int newton_pair = force->newton_pair;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // computation of the exchange interaction
+ // loop over atoms and their neighbors
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ itype = type[i];
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+ xi[0] = x[i][0];
+ xi[1] = x[i][1];
+ xi[2] = x[i][2];
+ spi[0] = sp[i][0];
+ spi[1] = sp[i][1];
+ spi[2] = sp[i][2];
+
+ // loop on neighbors
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtype = type[j];
+
+ spj[0] = sp[j][0];
+ spj[1] = sp[j][1];
+ spj[2] = sp[j][2];
+
+ evdwl = 0.0;
+
+ fi[0] = fi[1] = fi[2] = 0.0;
+ fmi[0] = fmi[1] = fmi[2] = 0.0;
+
+ rij[0] = x[j][0] - xi[0];
+ rij[1] = x[j][1] - xi[1];
+ rij[2] = x[j][2] - xi[2];
+ rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+ inorm = 1.0/sqrt(rsq);
+ eij[0] = inorm*rij[0];
+ eij[1] = inorm*rij[1];
+ eij[2] = inorm*rij[2];
+
+ local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype];
+
+ // compute exchange interaction
+
+ if (rsq <= local_cut2) {
+ compute_exchange(i,j,rsq,fmi,spj);
+ if (lattice_flag) {
+ compute_exchange_mech(i,j,rsq,eij,fi,spi,spj);
+ }
+ }
+
+ f[i][0] += fi[0];
+ f[i][1] += fi[1];
+ f[i][2] += fi[2];
+ fm[i][0] += fmi[0];
+ fm[i][1] += fmi[1];
+ fm[i][2] += fmi[2];
+
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= fi[0];
+ f[j][1] -= fi[1];
+ f[j][2] -= fi[2];
+ }
+
+ if (eflag) {
+ evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
+ evdwl *= hbar;
+ } else evdwl = 0.0;
+
+ if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
+ evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
+ }
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+
+}
+
+/* ----------------------------------------------------------------------
+ update the pair interactions fmi acting on the spin ii
+------------------------------------------------------------------------- */
+
+void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
+{
+
+ int *type = atom->type;
+ double **x = atom->x;
+ double **sp = atom->sp;
+ double local_cut2;
+
+ double xi[3], rij[3];
+ double spj[3];
+
+ int i,j,jnum,itype,jtype;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ double rsq;
+
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ i = ilist[ii];
+ itype = type[i];
+
+ xi[0] = x[i][0];
+ xi[1] = x[i][1];
+ xi[2] = x[i][2];
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (int jj = 0; jj < jnum; jj++) {
+
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtype = type[j];
+ local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype];
+
+ spj[0] = sp[j][0];
+ spj[1] = sp[j][1];
+ spj[2] = sp[j][2];
+
+ rij[0] = x[j][0] - xi[0];
+ rij[1] = x[j][1] - xi[1];
+ rij[2] = x[j][2] - xi[2];
+ rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+
+ if (rsq <= local_cut2) {
+ compute_exchange(i,j,rsq,fmi,spj);
+ }
+
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ compute exchange interaction between spins i and j
+------------------------------------------------------------------------- */
+
+void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], double spj[3])
+{
+ int *type = atom->type;
+ int itype, jtype;
+ double Jex, ra;
+ itype = type[i];
+ jtype = type[j];
+
+ ra = rsq/J3[itype][jtype]/J3[itype][jtype];
+ Jex = 4.0*J1_mag[itype][jtype]*ra;
+ Jex *= (1.0-J2[itype][jtype]*ra);
+ Jex *= exp(-ra);
+
+ fmi[0] += Jex*spj[0];
+ fmi[1] += Jex*spj[1];
+ fmi[2] += Jex*spj[2];
+}
+
+/* ----------------------------------------------------------------------
+ compute the mechanical force due to the exchange interaction between atom i and atom j
+------------------------------------------------------------------------- */
+
+void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double rij[3], double fi[3], double spi[3], double spj[3])
+{
+ int *type = atom->type;
+ int itype, jtype;
+ double Jex, Jex_mech, ra, rr, iJ3;
+ itype = type[i];
+ jtype = type[j];
+
+ Jex = J1_mech[itype][jtype];
+ iJ3 = 1.0/(J3[itype][jtype]*J3[itype][jtype]);
+
+ ra = rsq*iJ3;
+ rr = sqrt(rsq)*iJ3;
+
+ Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra);
+ Jex_mech *= 8.0*Jex*rr*exp(-ra);
+ Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]);
+
+ fi[0] -= Jex_mech*rij[0];
+ fi[1] -= Jex_mech*rij[1];
+ fi[2] -= Jex_mech*rij[2];
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairSpinExchange::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cut_spin_exchange,n+1,n+1,"pair/spin/exchange:cut_spin_exchange");
+ memory->create(J1_mag,n+1,n+1,"pair/spin/exchange:J1_mag");
+ memory->create(J1_mech,n+1,n+1,"pair/spin/exchange:J1_mech");
+ memory->create(J2,n+1,n+1,"pair/spin/exchange:J2");
+ memory->create(J3,n+1,n+1,"pair/spin/exchange:J3");
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+}
+
+
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinExchange::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++) {
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+ fwrite(&J1_mag[i][j],sizeof(double),1,fp);
+ fwrite(&J1_mech[i][j],sizeof(double),1,fp);
+ fwrite(&J2[i][j],sizeof(double),1,fp);
+ fwrite(&J3[i][j],sizeof(double),1,fp);
+ fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp);
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinExchange::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++) {
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) {
+ fread(&J1_mag[i][j],sizeof(double),1,fp);
+ fread(&J1_mech[i][j],sizeof(double),1,fp);
+ fread(&J2[i][j],sizeof(double),1,fp);
+ fread(&J2[i][j],sizeof(double),1,fp);
+ fread(&cut_spin_exchange[i][j],sizeof(double),1,fp);
+ }
+ MPI_Bcast(&J1_mag[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&J1_mech[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&J2[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&J3[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_spin_exchange[i][j],1,MPI_DOUBLE,0,world);
+ }
+ }
+ }
+}
+
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinExchange::write_restart_settings(FILE *fp)
+{
+ fwrite(&cut_spin_exchange_global,sizeof(double),1,fp);
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinExchange::read_restart_settings(FILE *fp)
+{
+ if (comm->me == 0) {
+ fread(&cut_spin_exchange_global,sizeof(double),1,fp);
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&cut_spin_exchange_global,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
+
diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h
new file mode 100644
index 0000000000000000000000000000000000000000..b524a513eb3229e755a94fbbcdcfb485dc92cf00
--- /dev/null
+++ b/src/SPIN/pair_spin_exchange.h
@@ -0,0 +1,85 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(spin/exchange,PairSpinExchange)
+
+#else
+
+#ifndef LMP_PAIR_SPIN_EXCHANGE_H
+#define LMP_PAIR_SPIN_EXCHANGE_H
+
+#include "pair_spin.h"
+
+namespace LAMMPS_NS {
+
+class PairSpinExchange : public PairSpin {
+ public:
+ PairSpinExchange(class LAMMPS *);
+ virtual ~PairSpinExchange();
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ double init_one(int, int);
+ void *extract(const char *, int &);
+
+ void compute(int, int);
+ void compute_single_pair(int, double *);
+
+ void compute_exchange(int, int, double, double *, double *);
+ void compute_exchange_mech(int, int, double, double *, double *, double *, double *);
+
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_restart_settings(FILE *);
+ void read_restart_settings(FILE *);
+
+ double cut_spin_exchange_global; // global exchange cutoff distance
+
+ protected:
+ double **J1_mag; // exchange coeffs in eV
+ double **J1_mech; // mech exchange coeffs in
+ double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang
+ double **cut_spin_exchange; // cutoff distance exchange
+
+ int lattice_flag; // flag for mech force computation
+ class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args in pair_spin command
+
+Self-explanatory.
+
+E: Spin simulations require metal unit style
+
+Self-explanatory.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+E: Pair spin requires atom attribute spin
+
+The atom style defined does not have these attributes.
+
+*/
diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..315b691d17ea38a265a16587ee1191ef7ca0f7cd
--- /dev/null
+++ b/src/SPIN/pair_spin_magelec.cpp
@@ -0,0 +1,549 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+ Contributing authors: Julien Tranchida (SNL)
+ Aidan Thompson (SNL)
+
+ Please cite the related publication:
+ Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
+ Massively parallel symplectic algorithm for coupled magnetic spin dynamics
+ and molecular dynamics. Journal of Computational Physics.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "fix.h"
+#include "fix_nve_spin.h"
+#include "force.h"
+#include "pair_hybrid.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "pair_spin_magelec.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairSpinMagelec::PairSpinMagelec(LAMMPS *lmp) : PairSpin(lmp),
+lockfixnvespin(NULL)
+{
+ single_enable = 0;
+ no_virial_fdotr_compute = 1;
+ lattice_flag = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairSpinMagelec::~PairSpinMagelec()
+{
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(cut_spin_magelec);
+ memory->destroy(ME);
+ memory->destroy(ME_mech);
+ memory->destroy(v_mex);
+ memory->destroy(v_mey);
+ memory->destroy(v_mez);
+ memory->destroy(cutsq); // to be deteled
+ }
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairSpinMagelec::settings(int narg, char **arg)
+{
+ if (narg < 1 || narg > 2)
+ error->all(FLERR,"Incorrect number of args in pair_style pair/spin command");
+
+ if (strcmp(update->unit_style,"metal") != 0)
+ error->all(FLERR,"Spin simulations require metal unit style");
+
+ cut_spin_magelec_global = force->numeric(FLERR,arg[0]);
+
+ // reset cutoffs that have been explicitly set
+
+ if (allocated) {
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i+1; j <= atom->ntypes; j++)
+ if (setflag[i][j]) {
+ cut_spin_magelec[i][j] = cut_spin_magelec_global;
+ }
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type spin pairs (only one for now)
+------------------------------------------------------------------------- */
+
+void PairSpinMagelec::coeff(int narg, char **arg)
+{
+ if (!allocated) allocate();
+
+ // check if args correct
+
+ if (strcmp(arg[2],"magelec") != 0)
+ error->all(FLERR,"Incorrect args in pair_style command");
+ if (narg != 8)
+ error->all(FLERR,"Incorrect args in pair_style command");
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ const double rij = force->numeric(FLERR,arg[3]);
+ const double magelec = (force->numeric(FLERR,arg[4]));
+ double mex = force->numeric(FLERR,arg[5]);
+ double mey = force->numeric(FLERR,arg[6]);
+ double mez = force->numeric(FLERR,arg[7]);
+
+ double inorm = 1.0/(mex*mex+mey*mey+mez*mez);
+ mex *= inorm;
+ mey *= inorm;
+ mez *= inorm;
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ cut_spin_magelec[i][j] = rij;
+ ME[i][j] = magelec/hbar;
+ ME_mech[i][j] = magelec;
+ v_mex[i][j] = mex;
+ v_mey[i][j] = mey;
+ v_mez[i][j] = mez;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+ if (count == 0)
+ error->all(FLERR,"Incorrect args in pair_style command");
+
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairSpinMagelec::init_style()
+{
+ if (!atom->sp_flag)
+ error->all(FLERR,"Pair spin requires atom/spin style");
+
+ // need a full neighbor list
+
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full = 1;
+
+ // checking if nve/spin is a listed fix
+
+ int ifix = 0;
+ while (ifix < modify->nfix) {
+ if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
+ ifix++;
+ }
+ if (ifix == modify->nfix)
+ error->all(FLERR,"pair/spin style requires nve/spin");
+
+ // get the lattice_flag from nve/spin
+
+ for (int i = 0; i < modify->nfix; i++) {
+ if (strcmp(modify->fix[i]->style,"nve/spin") == 0) {
+ lockfixnvespin = (FixNVESpin *) modify->fix[i];
+ lattice_flag = lockfixnvespin->lattice_flag;
+ }
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairSpinMagelec::init_one(int i, int j)
+{
+
+ if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+ return cut_spin_magelec_global;
+}
+
+/* ----------------------------------------------------------------------
+ extract the larger cutoff
+------------------------------------------------------------------------- */
+
+void *PairSpinMagelec::extract(const char *str, int &dim)
+{
+ dim = 0;
+ if (strcmp(str,"cut") == 0) return (void *) &cut_spin_magelec_global;
+ return NULL;
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinMagelec::compute(int eflag, int vflag)
+{
+ int i,j,ii,jj,inum,jnum,itype,jtype;
+ double evdwl, ecoul;
+ double xi[3], rij[3], eij[3];
+ double spi[3], spj[3];
+ double fi[3], fmi[3];
+ double local_cut2;
+ double rsq, inorm;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ evdwl = ecoul = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double **fm = atom->fm;
+ double **sp = atom->sp;
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+ int newton_pair = force->newton_pair;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // magneto-electric computation
+ // loop over atoms and their neighbors
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ itype = type[i];
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+ xi[0] = x[i][0];
+ xi[1] = x[i][1];
+ xi[2] = x[i][2];
+ spi[0] = sp[i][0];
+ spi[1] = sp[i][1];
+ spi[2] = sp[i][2];
+
+ // loop on neighbors
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtype = type[j];
+
+ spj[0] = sp[j][0];
+ spj[1] = sp[j][1];
+ spj[2] = sp[j][2];
+
+ evdwl = 0.0;
+
+ fi[0] = fi[1] = fi[2] = 0.0;
+ fmi[0] = fmi[1] = fmi[2] = 0.0;
+
+ rij[0] = x[j][0] - xi[0];
+ rij[1] = x[j][1] - xi[1];
+ rij[2] = x[j][2] - xi[2];
+ rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+ inorm = 1.0/sqrt(rsq);
+ eij[0] = inorm*rij[0];
+ eij[1] = inorm*rij[1];
+ eij[2] = inorm*rij[2];
+
+ local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype];
+
+ // compute me interaction
+
+ if (rsq <= local_cut2) {
+ compute_magelec(i,j,rsq,eij,fmi,spj);
+ if (lattice_flag) {
+ compute_magelec_mech(i,j,fi,spi,spj);
+ }
+ }
+
+ f[i][0] += fi[0];
+ f[i][1] += fi[1];
+ f[i][2] += fi[2];
+ fm[i][0] += fmi[0];
+ fm[i][1] += fmi[1];
+ fm[i][2] += fmi[2];
+
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= fi[0];
+ f[j][1] -= fi[1];
+ f[j][2] -= fi[2];
+ }
+
+ if (eflag) {
+ evdwl = (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
+ evdwl *= hbar;
+ } else evdwl = 0.0;
+
+ if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
+ evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
+ }
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
+{
+ int *type = atom->type;
+ double **x = atom->x;
+ double **sp = atom->sp;
+ double local_cut2;
+
+ double xi[3], rij[3], eij[3];
+ double spj[3];
+
+ int i,j,jnum,itype,jtype;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ double rsq, inorm;
+
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ i = ilist[ii];
+ itype = type[i];
+
+ xi[0] = x[i][0];
+ xi[1] = x[i][1];
+ xi[2] = x[i][2];
+
+ eij[0] = eij[1] = eij[2] = 0.0;
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (int jj = 0; jj < jnum; jj++) {
+
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtype = type[j];
+ local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype];
+
+ spj[0] = sp[j][0];
+ spj[1] = sp[j][1];
+ spj[2] = sp[j][2];
+
+ rij[0] = x[j][0] - xi[0];
+ rij[1] = x[j][1] - xi[1];
+ rij[2] = x[j][2] - xi[2];
+ rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+ inorm = 1.0/sqrt(rsq);
+ eij[0] = inorm*rij[0];
+ eij[1] = inorm*rij[1];
+ eij[2] = inorm*rij[2];
+
+ if (rsq <= local_cut2) {
+ compute_magelec(i,j,rsq,eij,fmi,spj);
+ }
+ }
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinMagelec::compute_magelec(int i, int j, double rsq, double eij[3], double fmi[3], double spj[3])
+{
+ int *type = atom->type;
+ int itype, jtype;
+ itype = type[i];
+ jtype = type[j];
+
+ double local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype];
+
+ if (rsq <= local_cut2) {
+ double meix,meiy,meiz;
+ double rx, ry, rz;
+ double vx, vy, vz;
+
+ rx = eij[0];
+ ry = eij[1];
+ rz = eij[2];
+
+ vx = v_mex[itype][jtype];
+ vy = v_mey[itype][jtype];
+ vz = v_mez[itype][jtype];
+
+ meix = vy*rz - vz*ry;
+ meiy = vz*rx - vx*rz;
+ meiz = vx*ry - vy*rx;
+
+ meix *= ME[itype][jtype];
+ meiy *= ME[itype][jtype];
+ meiz *= ME[itype][jtype];
+
+ fmi[0] += spj[1]*meiz - spj[2]*meiy;
+ fmi[1] += spj[2]*meix - spj[0]*meiz;
+ fmi[2] += spj[0]*meiy - spj[1]*meix;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinMagelec::compute_magelec_mech(int i, int j, double fi[3], double spi[3], double spj[3])
+{
+ int *type = atom->type;
+ int itype, jtype;
+ itype = type[i];
+ jtype = type[j];
+
+ double meix,meiy,meiz;
+ double vx, vy, vz;
+
+ vx = v_mex[itype][jtype];
+ vy = v_mey[itype][jtype];
+ vz = v_mez[itype][jtype];
+
+ meix = spi[1]*spi[2] - spi[2]*spj[1];
+ meiy = spi[2]*spi[0] - spi[0]*spj[2];
+ meiz = spi[0]*spi[1] - spi[1]*spj[0];
+
+ meix *= ME_mech[itype][jtype];
+ meiy *= ME_mech[itype][jtype];
+ meiz *= ME_mech[itype][jtype];
+
+ fi[0] += meiy*vz - meiz*vy;
+ fi[1] += meiz*vx - meix*vz;
+ fi[2] += meix*vy - meiy*vx;
+
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairSpinMagelec::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cut_spin_magelec,n+1,n+1,"pair/spin/me:cut_spin_magelec");
+ memory->create(ME,n+1,n+1,"pair/spin/me:ME");
+ memory->create(ME_mech,n+1,n+1,"pair/spin/me:ME_mech");
+ memory->create(v_mex,n+1,n+1,"pair/spin/me:ME_vector_x");
+ memory->create(v_mey,n+1,n+1,"pair/spin/me:ME_vector_y");
+ memory->create(v_mez,n+1,n+1,"pair/spin/me:ME_vector_z");
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinMagelec::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+ fwrite(&ME[i][j],sizeof(double),1,fp);
+ fwrite(&v_mex[i][j],sizeof(double),1,fp);
+ fwrite(&v_mey[i][j],sizeof(double),1,fp);
+ fwrite(&v_mez[i][j],sizeof(double),1,fp);
+ fwrite(&cut_spin_magelec[i][j],sizeof(double),1,fp);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinMagelec::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++) {
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) {
+ fread(&ME[i][j],sizeof(double),1,fp);
+ fread(&v_mex[i][j],sizeof(double),1,fp);
+ fread(&v_mey[i][j],sizeof(double),1,fp);
+ fread(&v_mez[i][j],sizeof(double),1,fp);
+ fread(&cut_spin_magelec[i][j],sizeof(double),1,fp);
+ }
+ MPI_Bcast(&ME[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&v_mex[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&v_mey[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&v_mez[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_spin_magelec[i][j],1,MPI_DOUBLE,0,world);
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinMagelec::write_restart_settings(FILE *fp)
+{
+ fwrite(&cut_spin_magelec_global,sizeof(double),1,fp);
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinMagelec::read_restart_settings(FILE *fp)
+{
+ if (comm->me == 0) {
+ fread(&cut_spin_magelec_global,sizeof(double),1,fp);
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&cut_spin_magelec_global,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h
new file mode 100644
index 0000000000000000000000000000000000000000..ce1347627186877ec7774626741096b4841f3127
--- /dev/null
+++ b/src/SPIN/pair_spin_magelec.h
@@ -0,0 +1,84 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(spin/magelec,PairSpinMagelec)
+
+#else
+
+#ifndef LMP_PAIR_SPIN_MAGELEC_H
+#define LMP_PAIR_SPIN_MAGELEC_H
+
+#include "pair_spin.h"
+
+namespace LAMMPS_NS {
+
+class PairSpinMagelec : public PairSpin {
+ public:
+ PairSpinMagelec(class LAMMPS *);
+ virtual ~PairSpinMagelec();
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ double init_one(int, int);
+ void *extract(const char *, int &);
+
+ void compute(int, int);
+ void compute_single_pair(int, double *);
+
+ void compute_magelec(int, int, double, double *, double *, double *);
+ void compute_magelec_mech(int, int, double *, double *, double *);
+
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_restart_settings(FILE *);
+ void read_restart_settings(FILE *);
+
+ double cut_spin_magelec_global; // global me cutoff
+
+ protected:
+ double **ME, **ME_mech; // magelec coeff in eV
+ double **v_mex, **v_mey, **v_mez; // magelec direction
+ double **cut_spin_magelec; // magelec cutoff distance
+
+ int lattice_flag; // flag for mech force computation
+ class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args in pair_spin command
+
+Self-explanatory.
+
+E: Spin simulations require metal unit style
+
+Self-explanatory.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+E: Pair spin requires atom attribute spin
+
+The atom style defined does not have these attributes.
+
+*/
diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..0daafad7567d32ff841a2bfd5bf0a5e400d1eeeb
--- /dev/null
+++ b/src/SPIN/pair_spin_neel.cpp
@@ -0,0 +1,714 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+ Contributing authors: Julien Tranchida (SNL)
+ Aidan Thompson (SNL)
+
+ Please cite the related publication:
+ Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
+ Massively parallel symplectic algorithm for coupled magnetic spin dynamics
+ and molecular dynamics. Journal of Computational Physics.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "fix.h"
+#include "fix_nve_spin.h"
+#include "force.h"
+#include "pair_hybrid.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "pair_spin_neel.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairSpinNeel::PairSpinNeel(LAMMPS *lmp) : PairSpin(lmp),
+lockfixnvespin(NULL)
+{
+ single_enable = 0;
+ no_virial_fdotr_compute = 1;
+ lattice_flag = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairSpinNeel::~PairSpinNeel()
+{
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(cut_spin_neel);
+ memory->destroy(g1);
+ memory->destroy(g1_mech);
+ memory->destroy(g2);
+ memory->destroy(g3);
+ memory->destroy(q1);
+ memory->destroy(q1_mech);
+ memory->destroy(q2);
+ memory->destroy(q3);
+ memory->destroy(cutsq); // to be deleted
+ }
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairSpinNeel::settings(int narg, char **arg)
+{
+ if (narg < 1 || narg > 2)
+ error->all(FLERR,"Incorrect number of args in pair_style pair/spin command");
+
+ if (strcmp(update->unit_style,"metal") != 0)
+ error->all(FLERR,"Spin simulations require metal unit style");
+
+ cut_spin_neel_global = force->numeric(FLERR,arg[0]);
+
+ // reset cutoffs that have been explicitly set
+
+ if (allocated) {
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++) {
+ for (j = i+1; j <= atom->ntypes; j++) {
+ if (setflag[i][j]) {
+ cut_spin_neel[i][j] = cut_spin_neel_global;
+ }
+ }
+ }
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type spin pairs (only one for now)
+------------------------------------------------------------------------- */
+
+void PairSpinNeel::coeff(int narg, char **arg)
+{
+ if (!allocated) allocate();
+
+ // check if args correct
+
+ if (strcmp(arg[2],"neel") != 0)
+ error->all(FLERR,"Incorrect args in pair_style command");
+ if (narg != 10)
+ error->all(FLERR,"Incorrect args in pair_style command");
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ const double rij = force->numeric(FLERR,arg[3]);
+ const double k1 = force->numeric(FLERR,arg[4]);
+ const double k2 = force->numeric(FLERR,arg[5]);
+ const double k3 = force->numeric(FLERR,arg[6]);
+ const double l1 = force->numeric(FLERR,arg[7]);
+ const double l2 = force->numeric(FLERR,arg[8]);
+ const double l3 = force->numeric(FLERR,arg[9]);
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ cut_spin_neel[i][j] = rij;
+ g1[i][j] = k1/hbar;
+ q1[i][j] = l1/hbar;
+ g1_mech[i][j] = k1;
+ q1_mech[i][j] = l1;
+ g2[i][j] = k2;
+ g3[i][j] = k3;
+ q2[i][j] = l2;
+ q3[i][j] = l3;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+ if (count == 0)
+ error->all(FLERR,"Incorrect args in pair_style command");
+
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairSpinNeel::init_style()
+{
+ if (!atom->sp_flag)
+ error->all(FLERR,"Pair spin requires atom/spin style");
+
+ // need a full neighbor list
+
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full = 1;
+
+ // checking if nve/spin is a listed fix
+
+ int ifix = 0;
+ while (ifix < modify->nfix) {
+ if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break;
+ ifix++;
+ }
+ if (ifix == modify->nfix)
+ error->all(FLERR,"pair/spin style requires nve/spin");
+
+ // get the lattice_flag from nve/spin
+
+ for (int i = 0; i < modify->nfix; i++) {
+ if (strcmp(modify->fix[i]->style,"nve/spin") == 0) {
+ lockfixnvespin = (FixNVESpin *) modify->fix[i];
+ lattice_flag = lockfixnvespin->lattice_flag;
+ }
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairSpinNeel::init_one(int i, int j)
+{
+
+ if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+ return cut_spin_neel_global;
+}
+
+/* ----------------------------------------------------------------------
+ extract the larger cutoff
+------------------------------------------------------------------------- */
+
+void *PairSpinNeel::extract(const char *str, int &dim)
+{
+ dim = 0;
+ if (strcmp(str,"cut") == 0) return (void *) &cut_spin_neel_global;
+ return NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinNeel::compute(int eflag, int vflag)
+{
+ int i,j,ii,jj,inum,jnum,itype,jtype;
+ double evdwl,ecoul;
+ double xi[3], rij[3], eij[3];
+ double spi[3], spj[3];
+ double fi[3], fmi[3];
+ double local_cut2;
+ double rsq, inorm;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ evdwl = ecoul = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double **fm = atom->fm;
+ double **sp = atom->sp;
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+ int newton_pair = force->newton_pair;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // computation of the neel interaction
+ // loop over atoms and their neighbors
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ itype = type[i];
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+ xi[0] = x[i][0];
+ xi[1] = x[i][1];
+ xi[2] = x[i][2];
+ spi[0] = sp[i][0];
+ spi[1] = sp[i][1];
+ spi[2] = sp[i][2];
+
+ // loop on neighbors
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+
+ spj[0] = sp[j][0];
+ spj[1] = sp[j][1];
+ spj[2] = sp[j][2];
+
+ evdwl = 0.0;
+
+ fi[0] = fi[1] = fi[2] = 0.0;
+ fmi[0] = fmi[1] = fmi[2] = 0.0;
+ rij[0] = rij[1] = rij[2] = 0.0;
+
+ rij[0] = x[j][0] - xi[0];
+ rij[1] = x[j][1] - xi[1];
+ rij[2] = x[j][2] - xi[2];
+ rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+ inorm = 1.0/sqrt(rsq);
+ eij[0] = rij[0]*inorm;
+ eij[1] = rij[1]*inorm;
+ eij[2] = rij[2]*inorm;
+
+ itype = type[i];
+ jtype = type[j];
+
+ local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype];
+
+ // compute neel interaction
+
+ if (rsq <= local_cut2) {
+ compute_neel(i,j,rsq,eij,fmi,spi,spj);
+ if (lattice_flag) {
+ compute_neel_mech(i,j,rsq,eij,fi,spi,spj);
+ }
+ }
+
+ f[i][0] += fi[0];
+ f[i][1] += fi[1];
+ f[i][2] += fi[2];
+ fm[i][0] += fmi[0];
+ fm[i][1] += fmi[1];
+ fm[i][2] += fmi[2];
+
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= fi[0];
+ f[j][1] -= fi[1];
+ f[j][2] -= fi[2];
+ }
+
+ if (eflag) {
+ evdwl = (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
+ evdwl *= hbar;
+ } else evdwl = 0.0;
+
+ if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
+ evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
+ }
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
+{
+ int *type = atom->type;
+ double **x = atom->x;
+ double **sp = atom->sp;
+ double local_cut2;
+
+ double xi[3], rij[3], eij[3];
+ double spi[3], spj[3];
+
+ int i,j,jnum,itype,jtype;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ double rsq, inorm;
+
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ i = ilist[ii];
+ itype = type[i];
+
+ spi[0] = sp[i][0];
+ spi[1] = sp[i][1];
+ spi[2] = sp[i][2];
+
+ xi[0] = x[i][0];
+ xi[1] = x[i][1];
+ xi[2] = x[i][2];
+
+ eij[0] = eij[1] = eij[2] = 0.0;
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (int jj = 0; jj < jnum; jj++) {
+
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtype = type[j];
+
+ local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype];
+
+ spj[0] = sp[j][0];
+ spj[1] = sp[j][1];
+ spj[2] = sp[j][2];
+
+ rij[0] = x[j][0] - xi[0];
+ rij[1] = x[j][1] - xi[1];
+ rij[2] = x[j][2] - xi[2];
+ rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
+ inorm = 1.0/sqrt(rsq);
+ eij[0] = inorm*rij[0];
+ eij[1] = inorm*rij[1];
+ eij[2] = inorm*rij[2];
+
+ if (rsq <= local_cut2) {
+ compute_neel(i,j,rsq,eij,fmi,spi,spj);
+ }
+ }
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinNeel::compute_neel(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3])
+{
+ int *type = atom->type;
+ int itype, jtype;
+ itype = type[i];
+ jtype = type[j];
+
+ double gij, q1ij, q2ij, ra;
+ double pdx, pdy, pdz;
+ double pq1x, pq1y, pq1z;
+ double pq2x, pq2y, pq2z;
+
+ // pseudo-dipolar component
+
+ ra = rsq/g3[itype][jtype]/g3[itype][jtype];
+ gij = 4.0*g1[itype][jtype]*ra;
+ gij *= (1.0-g2[itype][jtype]*ra);
+ gij *= exp(-ra);
+
+ double scalar_eij_si = eij[0]*spi[0] + eij[1]*spi[1] + eij[2]*spi[2];
+ double scalar_eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2];
+ double scalar_si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2];
+
+ double gij_eij_sj = gij*scalar_eij_sj;
+ double gij_3 = gij/3.0;
+ pdx = gij_eij_sj*eij[0] - gij_3*spj[0];
+ pdy = gij_eij_sj*eij[1] - gij_3*spj[1];
+ pdz = gij_eij_sj*eij[2] - gij_3*spj[2];
+
+ // pseudo-quadrupolar component
+
+ ra = rsq/q3[itype][jtype]/q3[itype][jtype];
+ q1ij = 4.0*q1[itype][jtype]*ra;
+ q1ij *= (1.0-q2[itype][jtype]*ra);
+ q1ij *= exp(-ra);
+ q2ij = (-2.0*q1ij/9.0);
+
+ double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si;
+ pq1x = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[0]/3.0;
+ pq1y = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[1]/3.0;
+ pq1z = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[2]/3.0;
+
+ double pqt1 = (scalar_eij_sj*scalar_eij_sj-scalar_si_sj/3.0);
+ pq1x += pqt1*(2.0*scalar_eij_si*eij[0] - spj[0]/3.0);
+ pq1y += pqt1*(2.0*scalar_eij_si*eij[1] - spj[1]/3.0);
+ pq1z += pqt1*(2.0*scalar_eij_si*eij[2] - spj[2]/3.0);
+
+ pq1x *= q1ij;
+ pq1y *= q1ij;
+ pq1z *= q1ij;
+
+ double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj;
+ pq2x = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[0] + scalar_eij_sj_3*eij[0];
+ pq2y = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[1] + scalar_eij_sj_3*eij[1];
+ pq2z = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[2] + scalar_eij_sj_3*eij[2];
+
+ pq2x *= q2ij;
+ pq2y *= q2ij;
+ pq2z *= q2ij;
+
+ // adding three contributions
+
+ fmi[0] += (pdx + pq1x + pq2x);
+ fmi[1] += (pdy + pq1y + pq2y);
+ fmi[2] += (pdz + pq1z + pq2z);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], double fi[3], double spi[3], double spj[3])
+{
+ int *type = atom->type;
+ int itype, jtype;
+ itype = type[i];
+ jtype = type[j];
+
+ double g_mech, gij, dgij;
+ double q_mech, q1ij, dq1ij;
+ double q2ij, dq2ij;
+ double pdx, pdy, pdz;
+ double pq1x, pq1y, pq1z;
+ double pq2x, pq2y, pq2z;
+ double ra, rr, drij, ig3, iq3;
+
+ drij = sqrt(rsq);
+
+ double scalar_si_sj = spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2];
+ double scalar_eij_si = eij[0]*spi[0]+eij[1]*spi[1]+eij[2]*spi[2];
+ double scalar_eij_sj = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2];
+
+ // pseudo-dipolar component
+
+ g_mech = g1_mech[itype][jtype];
+ ig3 = 1.0/(g3[itype][jtype]*g3[itype][jtype]);
+
+ ra = rsq*ig3;
+ rr = drij*ig3;
+
+ gij = 4.0*g_mech*ra;
+ gij *= (1.0-g2[itype][jtype]*ra);
+ gij *= exp(-ra);
+
+ dgij = 1.0-ra-g2[itype][jtype]*ra*(2.0-ra);
+ dgij *= 8.0*g_mech*rr*exp(-ra);
+
+ double pdt1 = (dgij-2.0*gij/drij)*scalar_eij_si*scalar_eij_sj;
+ pdt1 -= scalar_si_sj*dgij/3.0;
+ double pdt2 = scalar_eij_sj*gij/drij;
+ double pdt3 = scalar_eij_si*gij/drij;
+ pdx = -(pdt1*eij[0] + pdt2*spi[0] + pdt3*spj[0]);
+ pdy = -(pdt1*eij[1] + pdt2*spi[1] + pdt3*spj[1]);
+ pdz = -(pdt1*eij[2] + pdt2*spi[2] + pdt3*spj[2]);
+
+ // pseudo-quadrupolar component
+
+ q_mech = q1_mech[itype][jtype];
+ iq3 = 1.0/(q3[itype][jtype]*q3[itype][jtype]);
+
+ ra = rsq*iq3;
+ rr = drij*iq3;
+
+ q1ij = 4.0*q_mech*ra;
+ q1ij *= (1.0-q2[itype][jtype]*ra);
+ q1ij *= exp(-ra);
+ q2ij = -2.0*q1ij/9.0;
+
+ dq1ij = 1.0-ra-q2[itype][jtype]*ra*(2.0-ra);
+ dq1ij *= 8.0*q_mech*rr*exp(-ra);
+ dq2ij = -2.0*dq1ij/9.0;
+
+ double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si;
+ double scalar_eij_sj_2 = scalar_eij_sj*scalar_eij_sj;
+ double pqt1 = scalar_eij_si_2 - scalar_si_sj/3.0;
+ double pqt2 = scalar_eij_sj_2 - scalar_si_sj/3.0;
+ pq1x = dq1ij * pqt1 * pqt2 * eij[0];
+ pq1y = dq1ij * pqt1 * pqt2 * eij[1];
+ pq1z = dq1ij * pqt1 * pqt2 * eij[2];
+
+ double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si;
+ double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj;
+ double scalar_si_sj_2 = scalar_si_sj*scalar_si_sj;
+/* double pqt3 = 2.0*scalar_eij_si*scalar_eij_sj_3/drij;
+ double pqt4 = 2.0*scalar_eij_sj*scalar_eij_si_3/drij;
+ double pqt5 = -2.0*scalar_si_sj*scalar_eij_si/(3.0*drij);
+ double pqt6 = -2.0*scalar_si_sj*scalar_eij_sj/(3.0*drij);
+// pq1x += q1ij*(spi[0]*(pqt3+pqt6) + spj[0]*(pqt4+));
+ pq1x += q1ij*(pqt3*spi[0]+pqt4*spj[0]+pqt5*spi[0]+pqt6*spi[0]);
+ pq1y += q1ij*(pqt3*spi[1]+pqt4*spj[1]+pqt5*spi[1]+pqt6*spj[1]);
+ pq1z += q1ij*(pqt3*spi[2]+pqt4*spj[2]+pqt5*spi[2]+pqt6*spj[2]);
+*/
+ double pqt3 = 2.0*scalar_eij_si*(scalar_eij_sj_2-scalar_si_sj/3.0)/drij;
+ double pqt4 = 2.0*scalar_eij_sj*(scalar_eij_si_2-scalar_si_sj/3.0)/drij;
+ pq1x += q1ij*(pqt3*spi[0] + pqt4*spj[0]);
+ pq1y += q1ij*(pqt3*spi[1] + pqt4*spj[1]);
+ pq1z += q1ij*(pqt3*spi[2] + pqt4*spj[2]);
+ double pqt7 = 4.0*scalar_eij_si_2*scalar_eij_sj_2/drij;
+ double pqt8 = 2.0*scalar_si_sj_2*scalar_eij_sj/(3.0*drij);
+ double pqt9 = 2.0*scalar_si_sj_2*scalar_eij_si/(3.0*drij);
+ pq1x -= q1ij*(pqt7 + pqt8 + pqt9)*eij[0];
+ pq1y -= q1ij*(pqt7 + pqt8 + pqt9)*eij[1];
+ pq1z -= q1ij*(pqt7 + pqt8 + pqt9)*eij[2];
+
+/*
+ double pqt3 = 2.0*scalar_eij_si*(scalar_eij_sj_2-scalar_si_sj/3.0)/drij;
+ double pqt4 = 2.0*scalar_eij_sj*(scalar_eij_si_2-scalar_si_sj/3.0)/drij;
+ pq1x += q1ij*(pqt3*spi[0] + pqt4*spj[0]);
+ pq1y += q1ij*(pqt3*spi[1] + pqt4*spj[1]);
+ pq1z += q1ij*(pqt3*spi[2] + pqt4*spj[2]);
+*/
+
+ //double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si;
+ //double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj;
+ double pqt10 = scalar_eij_sj*scalar_eij_si_3;
+ double pqt11 = scalar_eij_si*scalar_eij_sj_3;
+ pq2x = dq2ij*(pqt10 + pqt11)*eij[0];
+ pq2y = dq2ij*(pqt10 + pqt11)*eij[1];
+ pq2z = dq2ij*(pqt10 + pqt11)*eij[2];
+
+ double pqt12 = scalar_eij_si_3/drij;
+ double pqt13 = scalar_eij_sj_3/drij;
+ double pqt14 = 3.0*scalar_eij_sj*scalar_eij_si_2/drij;
+ double pqt15 = 3.0*scalar_eij_si*scalar_eij_sj_2/drij;
+ pq2x += q2ij*((pqt12+pqt15)*spj[0]+(pqt13+pqt14)*spi[0]);
+ pq2y += q2ij*((pqt12+pqt15)*spj[1]+(pqt13+pqt14)*spi[1]);
+ pq2z += q2ij*((pqt12+pqt15)*spj[2]+(pqt13+pqt14)*spi[2]);
+ double pqt16 = 4.0*scalar_eij_sj*scalar_eij_si_3/drij;
+ double pqt17 = 4.0*scalar_eij_si*scalar_eij_sj_3/drij;
+ pq2x -= q2ij*(pqt16 + pqt17)*eij[0];
+ pq2y -= q2ij*(pqt16 + pqt17)*eij[1];
+ pq2z -= q2ij*(pqt16 + pqt17)*eij[2];
+
+ // adding three contributions
+
+ fi[0] = pdx + pq1x + pq2x;
+ fi[1] = pdy + pq1y + pq2y;
+ fi[2] = pdz + pq1z + pq2z;
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairSpinNeel::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cut_spin_neel,n+1,n+1,"pair/spin/soc/neel:cut_spin_neel");
+
+ memory->create(g1,n+1,n+1,"pair/spin/soc/neel:g1");
+ memory->create(g1_mech,n+1,n+1,"pair/spin/soc/neel:g1_mech");
+ memory->create(g2,n+1,n+1,"pair/spin/soc/neel:g2");
+ memory->create(g3,n+1,n+1,"pair/spin/soc/neel:g3");
+
+ memory->create(q1,n+1,n+1,"pair/spin/soc/neel:q1");
+ memory->create(q1_mech,n+1,n+1,"pair/spin/soc/neel:q1_mech");
+ memory->create(q2,n+1,n+1,"pair/spin/soc/neel:q2");
+ memory->create(q3,n+1,n+1,"pair/spin/soc/neel:q3");
+
+ memory->create(cutsq,n+1,n+1,"pair/spin/soc/neel:cutsq");
+
+}
+
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinNeel::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+ fwrite(&g1[i][j],sizeof(double),1,fp);
+ fwrite(&g1_mech[i][j],sizeof(double),1,fp);
+ fwrite(&g2[i][j],sizeof(double),1,fp);
+ fwrite(&g3[i][j],sizeof(double),1,fp);
+ fwrite(&q1[i][j],sizeof(double),1,fp);
+ fwrite(&q1_mech[i][j],sizeof(double),1,fp);
+ fwrite(&q2[i][j],sizeof(double),1,fp);
+ fwrite(&q3[i][j],sizeof(double),1,fp);
+ fwrite(&cut_spin_neel[i][j],sizeof(double),1,fp);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinNeel::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++) {
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) {
+ fread(&g1[i][j],sizeof(double),1,fp);
+ fread(&g1_mech[i][j],sizeof(double),1,fp);
+ fread(&g2[i][j],sizeof(double),1,fp);
+ fread(&g2[i][j],sizeof(double),1,fp);
+ fread(&q1[i][j],sizeof(double),1,fp);
+ fread(&q1_mech[i][j],sizeof(double),1,fp);
+ fread(&q2[i][j],sizeof(double),1,fp);
+ fread(&q2[i][j],sizeof(double),1,fp);
+ fread(&cut_spin_neel[i][j],sizeof(double),1,fp);
+ }
+ MPI_Bcast(&g1[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&g1_mech[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&g2[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&g3[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&q1[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&q1_mech[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&q2[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&q3[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_spin_neel[i][j],1,MPI_DOUBLE,0,world);
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairSpinNeel::write_restart_settings(FILE *fp)
+{
+ fwrite(&cut_spin_neel_global,sizeof(double),1,fp);
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairSpinNeel::read_restart_settings(FILE *fp)
+{
+ if (comm->me == 0) {
+ fread(&cut_spin_neel_global,sizeof(double),1,fp);
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&cut_spin_neel_global,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h
new file mode 100644
index 0000000000000000000000000000000000000000..934d4a93ad5f2bdd37a53da2403d9c7d7c049c76
--- /dev/null
+++ b/src/SPIN/pair_spin_neel.h
@@ -0,0 +1,90 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(spin/neel,PairSpinNeel)
+
+#else
+
+#ifndef LMP_PAIR_SPIN_NEEL_H
+#define LMP_PAIR_SPIN_NEEL_H
+
+#include "pair_spin.h"
+
+namespace LAMMPS_NS {
+
+class PairSpinNeel : public PairSpin {
+ public:
+ PairSpinNeel(class LAMMPS *);
+ virtual ~PairSpinNeel();
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ double init_one(int, int);
+ void *extract(const char *, int &);
+
+ void compute(int, int);
+ void compute_single_pair(int, double *);
+
+ void compute_neel(int, int, double, double *, double *, double *, double *);
+ void compute_neel_mech(int, int, double, double *, double *, double *, double *);
+
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_restart_settings(FILE *);
+ void read_restart_settings(FILE *);
+
+ double cut_spin_neel_global; // global neel cutoff distance
+
+ protected:
+
+ // pseudo-dipolar and pseudo-quadrupolar coeff.
+
+ double **g1, **g1_mech; // exchange coeffs gij
+ double **g2, **g3; // g1 in eV, g2 adim, g3 in Ang
+ double **q1, **q1_mech; // exchange coeffs qij
+ double **q2, **q3; // q1 in eV, q2 adim, q3 in Ang
+ double **cut_spin_neel; // cutoff distance exchange
+
+ int lattice_flag; // flag for mech force computation
+ class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups
+
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args in pair_spin command
+
+Self-explanatory.
+
+E: Spin simulations require metal unit style
+
+Self-explanatory.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+E: Pair spin requires atom attribute spin
+
+The atom style defined does not have these attributes.
+
+*/
diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h
index d7093e79bb68c91d785a66f257338bc6ccff81bf..79fb23ab3d98cfb7cdbf62a3d1cf35fa58415b8c 100644
--- a/src/USER-INTEL/fix_intel.h
+++ b/src/USER-INTEL/fix_intel.h
@@ -82,7 +82,8 @@ class FixIntel : public Fix {
}
inline void set_reduce_flag() { if (_nthreads > 1) _need_reduce = 1; }
inline int lrt() {
- if (force->kspace_match("pppm/intel", 0)) return _lrt;
+ if (force->kspace_match("pppm/intel", 0) && update->whichflag == 1)
+ return _lrt;
else return 0;
}
inline int pppm_table() {
diff --git a/src/USER-INTEL/intel_preprocess.h b/src/USER-INTEL/intel_preprocess.h
index 29cc45f75561d268620dcb6a51cd2d573abfe696..2f1b02a49f48826c3cf8841b7643972ec9914354 100644
--- a/src/USER-INTEL/intel_preprocess.h
+++ b/src/USER-INTEL/intel_preprocess.h
@@ -134,7 +134,21 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
#define INTEL_HTHREADS 2
#endif
-#define IP_PRE_get_stride(stride, n, datasize, torque) \
+#if INTEL_DATA_ALIGN > 1
+
+#define IP_PRE_edge_align(n, esize) \
+ { \
+ const int pad_mask = ~static_cast<int>(INTEL_DATA_ALIGN/esize-1); \
+ n = (n + INTEL_DATA_ALIGN / esize - 1) & pad_mask; \
+ }
+
+#else
+
+#define IP_PRE_edge_align(n, esize) \
+
+#endif
+
+#define IP_PRE_get_stride(stride, n, datasize, torque) \
{ \
int blength = n; \
if (torque) blength *= 2; \
@@ -303,7 +317,7 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
{ \
tid = 0; \
ifrom = 0; \
- ip = 1; \
+ ip = vecsize; \
ito = inum; \
}
@@ -316,7 +330,7 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
acc_t *f_scalar = &f_start[0].x; \
flt_t *x_scalar = &pos[minlocal].x; \
int f_stride4 = f_stride * 4; \
- _alignvar(acc_t ovv[INTEL_COMPILE_WIDTH],64); \
+ _alignvar(acc_t ovv[16],64); \
int vwidth; \
if (sizeof(acc_t) == sizeof(double)) \
vwidth = INTEL_COMPILE_WIDTH/2; \
@@ -516,6 +530,22 @@ inline double MIC_Wtime() {
return time;
}
+#define IP_PRE_neighbor_pad(jnum, offload) \
+{ \
+ const int opad_mask = ~static_cast<int>(INTEL_MIC_NBOR_PAD * \
+ sizeof(float) / \
+ sizeof(flt_t) - 1); \
+ const int pad_mask = ~static_cast<int>(INTEL_NBOR_PAD * \
+ sizeof(float) / \
+ sizeof(flt_t) - 1); \
+ if (offload && INTEL_MIC_NBOR_PAD > 1) \
+ jnum = (jnum + INTEL_MIC_NBOR_PAD * sizeof(float) / \
+ sizeof(flt_t) - 1) & opad_mask; \
+ else if (INTEL_NBOR_PAD > 1) \
+ jnum = (jnum + INTEL_NBOR_PAD * sizeof(float) / \
+ sizeof(flt_t) - 1) & pad_mask; \
+}
+
#define IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, \
nlocal, nall) \
{ \
@@ -644,6 +674,23 @@ inline double MIC_Wtime() {
#else
+#if INTEL_NBOR_PAD > 1
+
+#define IP_PRE_neighbor_pad(jnum, offload) \
+{ \
+ const int pad_mask = ~static_cast<int>(INTEL_NBOR_PAD * \
+ sizeof(float) / \
+ sizeof(flt_t) - 1); \
+ jnum = (jnum + INTEL_NBOR_PAD * sizeof(float) / \
+ sizeof(flt_t) - 1) & pad_mask; \
+}
+
+#else
+
+#define IP_PRE_neighbor_pad(jnum, offload)
+
+#endif
+
#define MIC_Wtime MPI_Wtime
#define IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, \
nlocal, nall)
diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
index 24d5076c34192a45e538c0435c8693e102a9f4f5..ae961e84b59f0c52038f1f14e38123ace6877d27 100644
--- a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
+++ b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
@@ -112,7 +112,6 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
if (pend-pstart == 0) return;
const int nall = atom->nlocal + atom->nghost;
- int pad = 1;
int nall_t = nall;
const int aend = nall;
@@ -207,6 +206,17 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
const int mbinz = this->mbinz;
const int * const stencilxyz = &this->stencilxyz[0][0];
+ int sb = 1;
+ if (special_flag[1] == 0) {
+ sb = 2;
+ if (special_flag[2] == 0) {
+ sb = 3;
+ if (special_flag[3] == 0)
+ sb = 4;
+ }
+ }
+ const int special_bound = sb;
+
#ifdef _LMP_INTEL_OFFLOAD
const int * _noalias const binhead = this->binhead;
const int * _noalias const bins = this->bins;
@@ -230,7 +240,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
in(ncachex,ncachey,ncachez,ncachej:length(0) alloc_if(0) free_if(0)) \
in(ncachejtype,ncachetag:length(0) alloc_if(0) free_if(0)) \
in(ncache_stride,maxnbors,nthreads,maxspecial,nstencil,e_nall,offload) \
- in(separate_buffers,aend,nlocal,molecular,ntypes,mbinx,mbiny) \
+ in(separate_buffers,aend,nlocal,molecular,ntypes,mbinx,mbiny,special_bound)\
in(mbinz,xperiodic,yperiodic,zperiodic,xprd_half,yprd_half,zprd_half) \
in(stencilxyz:length(3*nstencil)) \
out(overflow:length(5) alloc_if(0) free_if(0)) \
@@ -287,8 +297,6 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
int e_ito = ito;
const int list_size = (e_ito + tid * 2 + 2) * maxnbors;
- int which;
-
int pack_offset = maxnbors;
int ct = (ifrom + tid * 2) * maxnbors;
int *neighptr = firstneigh + ct;
@@ -418,41 +426,109 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
}
} // for u
+ if (molecular && i < nlocal) {
+ int alln = n;
+ n = 0;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #ifdef LMP_INTEL_NBOR_COMPAT
+ #pragma ivdep
+ #else
+ #pragma simd
+ #endif
+ #endif
+ for (int u = 0; u < alln; u++) {
+ int which;
+ int addme = 1;
+ int j = neighptr[u];
+ if (need_ic && j < 0) {
+ which = 0;
+ j = -j - 1;
+ } else
+ ofind_special(which, special, nspecial, i, tag[j]);
+ if (which) {
+ j = j ^ (which << SBBITS);
+ if (which < special_bound) addme = 0;
+ }
+ #ifdef LMP_INTEL_NBOR_COMPAT
+ if (addme) neighptr2[n++] = j;
+ #else
+ neighptr2[n++] = j;
+ #endif
+ }
+ alln = n2;
+ n2 = maxnbors * 2;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #ifdef LMP_INTEL_NBOR_COMPAT
+ #pragma ivdep
+ #else
+ #pragma simd
+ #endif
+ #endif
+ for (int u = n2; u < alln; u++) {
+ int which;
+ int addme = 1;
+ int j = neighptr[u];
+ if (need_ic && j < 0) {
+ which = 0;
+ j = -j - 1;
+ } else
+ ofind_special(which, special, nspecial, i, tag[j]);
+ if (which) {
+ j = j ^ (which << SBBITS);
+ if (which < special_bound) addme = 0;
+ }
+ #ifdef LMP_INTEL_NBOR_COMPAT
+ if (addme) neighptr2[n2++] = j;
+ #else
+ neighptr2[n2++] = j;
+ #endif
+ }
+ }
+
#ifndef _LMP_INTEL_OFFLOAD
if (exclude) {
int alln = n;
n = maxnbors;
- for (int u = pack_offset; u < alln; u++) {
- const int j = neighptr[u];
- int pj = j;
- if (need_ic)
- if (pj < 0) pj = -j - 1;
- const int jtype = x[pj].w;
- if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
- neighptr[n++] = j;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma ivdep
+ #endif
+ for (int u = n; u < alln; u++) {
+ int addme = 1;
+ const int js = neighptr[u];
+ const int j = js & NEIGHMASK;
+ const int jtype = x[j].w;
+ if (exclusion(i,j,itype,jtype,mask,molecule)) addme = 0;
+ if (addme) neighptr2[n++] = js;
}
alln = n2;
n2 = maxnbors * 2;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma ivdep
+ #endif
for (int u = n2; u < alln; u++) {
- const int j = neighptr[u];
- int pj = j;
- if (need_ic)
- if (pj < 0) pj = -j - 1;
- const int jtype = x[pj].w;
- if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
- neighptr[n2++] = j;
+ int addme = 1;
+ const int js = neighptr[u];
+ const int j = js & NEIGHMASK;
+ const int jtype = x[j].w;
+ if (exclusion(i,j,itype,jtype,mask,molecule)) addme = 0;
+ if (addme) neighptr2[n2++] = js;
}
}
#endif
+
int ns = n - maxnbors;
int alln = n;
atombin[i] = ns;
n = 0;
for (int u = maxnbors; u < alln; u++)
- neighptr[n++] = neighptr[u];
+ neighptr[n++] = neighptr2[u];
ns += n2 - maxnbors * 2;
for (int u = maxnbors * 2; u < n2; u++)
- neighptr[n++] = neighptr[u];
+ neighptr[n++] = neighptr2[u];
if (ns > maxnbors) *overflow = 1;
ilist[i] = i;
@@ -460,9 +536,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
numneigh[i] = ns;
ct += ns;
- const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
- const int edge = ct & (alignb - 1);
- if (edge) ct += alignb - edge;
+ IP_PRE_edge_align(ct, sizeof(int));
neighptr = firstneigh + ct;
if (ct + obound > list_size) {
if (i < ito - 1) {
@@ -477,84 +551,11 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
numneigh[i] = 0;
#ifdef _LMP_INTEL_OFFLOAD
- int ghost_offset = 0, nall_offset = e_nall;
if (separate_buffers) {
- for (int i = ifrom; i < ito; ++i) {
- int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
- #if __INTEL_COMPILER+0 > 1499
- #pragma vector aligned
- #pragma simd
- #endif
- for (int jj = 0; jj < jnum; jj++) {
- int j = jlist[jj];
- if (need_ic && j < 0) j = -j - 1;
- }
- }
-
overflow[LMP_LOCAL_MIN] = 0;
overflow[LMP_LOCAL_MAX] = nlocal - 1;
overflow[LMP_GHOST_MIN] = nlocal;
overflow[LMP_GHOST_MAX] = e_nall - 1;
-
- int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
- if (nghost < 0) nghost = 0;
- if (offload) {
- ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
- nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
- } else {
- ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
- nall_offset = nlocal + nghost;
- }
- } // if separate_buffers
- #endif
-
- if (molecular) {
- int ito_m = ito;
- if (ito >= nlocal) ito_m = nlocal;
- for (int i = ifrom; i < ito_m; ++i) {
- int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
-
- #if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned
- #pragma simd
- #endif
- for (int jj = 0; jj < jnum; jj++) {
- const int j = jlist[jj];
- if (need_ic && j < 0) {
- which = 0;
- jlist[jj] = -j - 1;
- } else
- ofind_special(which, special, nspecial, i, tag[j]);
- #ifdef _LMP_INTEL_OFFLOAD
- if (j >= nlocal) {
- if (j == e_nall)
- jlist[jj] = nall_offset;
- else if (which)
- jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
- else jlist[jj]-=ghost_offset;
- } else
- #endif
- if (which) jlist[jj] = j ^ (which << SBBITS);
- }
- } // for i
- } // if molecular
- #ifdef _LMP_INTEL_OFFLOAD
- else if (separate_buffers) {
- for (int i = ifrom; i < ito; ++i) {
- int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
- int jj = 0;
- #pragma vector aligned
- #pragma simd
- for (jj = 0; jj < jnum; jj++) {
- if (jlist[jj] >= nlocal) {
- if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
- else jlist[jj] -= ghost_offset;
- }
- }
- }
}
#endif
} // end omp
diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp
index d3d2745aee1e6e9db2839d66e6add418400a3040..355c8db199b9bd010abb81868ce22bd2cc34d8a9 100644
--- a/src/USER-INTEL/npair_intel.cpp
+++ b/src/USER-INTEL/npair_intel.cpp
@@ -62,19 +62,12 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
if (aend-astart == 0) return;
const int nall = atom->nlocal + atom->nghost;
- int pad = 1;
int nall_t = nall;
#ifdef _LMP_INTEL_OFFLOAD
if (offload_noghost && offload) nall_t = atom->nlocal;
- if (THREE == 0 && offload) {
- if (INTEL_MIC_NBOR_PAD > 1)
- pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
- } else
#endif
- if (THREE == 0 && INTEL_NBOR_PAD > 1)
- pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
- const int pad_width = pad;
+
const int pack_width = _fix->nbor_pack_width();
const ATOM_T * _noalias const x = buffers->get_x();
@@ -150,6 +143,17 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
int * _noalias const ncachetag = buffers->get_ncachetag();
const int ncache_stride = buffers->ncache_stride();
+ int sb = 1;
+ if (special_flag[1] == 0) {
+ sb = 2;
+ if (special_flag[2] == 0) {
+ sb = 3;
+ if (special_flag[3] == 0)
+ sb = 4;
+ }
+ }
+ const int special_bound = sb;
+
#ifdef _LMP_INTEL_OFFLOAD
const int * _noalias const binhead = this->binhead;
const int * _noalias const bins = this->bins;
@@ -172,9 +176,9 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
in(ncachex,ncachey,ncachez,ncachej:length(0) alloc_if(0) free_if(0)) \
in(ncachejtype,ncachetag:length(0) alloc_if(0) free_if(0)) \
in(ncache_stride,maxnbors,nthreads,maxspecial,nstencil,e_nall,offload) \
- in(pad_width,offload_end,separate_buffers,astart,aend,nlocal,molecular) \
+ in(offload_end,separate_buffers,astart,aend,nlocal,molecular) \
in(ntypes,xperiodic,yperiodic,zperiodic,xprd_half,yprd_half,zprd_half) \
- in(pack_width) \
+ in(pack_width,special_bound) \
out(overflow:length(5) alloc_if(0) free_if(0)) \
out(timer_compute:length(1) alloc_if(0) free_if(0)) \
signal(tag)
@@ -226,19 +230,25 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
ifrom += astart;
ito += astart;
int e_ito = ito;
+ #ifdef LMP_INTEL_3BODY_FAST
if (THREE && ito == num) {
int imod = ito & (pack_width - 1);
if (imod) e_ito += pack_width - imod;
}
+ #endif
const int list_size = (e_ito + tid * 2 + 2) * maxnbors;
- int which;
-
- int pack_offset = maxnbors;
- if (THREE) pack_offset *= pack_width;
+ #ifdef LMP_INTEL_3BODY_FAST
+ const int pack_offset = maxnbors * pack_width;
+ const int obound = pack_offset + maxnbors * 2;
+ #else
+ const int pack_offset = 0;
+ const int obound = maxnbors * 3;
+ #endif
int ct = (ifrom + tid * 2) * maxnbors;
int *neighptr = firstneigh + ct;
- const int obound = pack_offset + maxnbors * 2;
+ int *neighptr2;
+ if (THREE) neighptr2 = neighptr;
const int toffs = tid * ncache_stride;
flt_t * _noalias const tx = ncachex + toffs;
@@ -256,10 +266,12 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
// loop over all atoms in other bins in stencil, store every pair
int istart, icount, ncount, oldbin = -9999999, lane, max_chunk;
+ #ifdef LMP_INTEL_3BODY_FAST
if (THREE) {
lane = 0;
max_chunk = 0;
}
+ #endif
for (int i = ifrom; i < ito; i++) {
const flt_t xtmp = x[i].x;
const flt_t ytmp = x[i].y;
@@ -298,9 +310,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
if (FULL == 0 || TRI == 1) {
icount = 0;
istart = ncount;
- const int alignb = INTEL_DATA_ALIGN / sizeof(int);
- int nedge = istart & (alignb - 1);
- if (nedge) istart + (alignb - nedge);
+ IP_PRE_edge_align(istart, sizeof(int));
itx = tx + istart;
ity = ty + istart;
itz = tz + istart;
@@ -383,11 +393,12 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
// ---------------------- Loop over other bins
- int n2, *neighptr2;
+ int n2;
if (THREE) {
+ #ifdef LMP_INTEL_3BODY_FAST
n = pack_offset;
+ #endif
n2 = pack_offset + maxnbors;
- neighptr2 = neighptr;
}
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
@@ -461,49 +472,133 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
}
} // for u
+ if (molecular) {
+ if (!THREE) neighptr2 = neighptr;
+ int alln = n;
+
+ n = pack_offset;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #ifdef LMP_INTEL_NBOR_COMPAT
+ #pragma ivdep
+ #else
+ #pragma simd
+ #endif
+ #endif
+ for (int u = n; u < alln; u++) {
+ int which;
+ int addme = 1;
+ int j = neighptr[u];
+ if (need_ic && j < 0) {
+ which = 0;
+ j = -j - 1;
+ } else
+ ofind_special(which, special, nspecial, i, tag[j]);
+
+ if (which) {
+ j = j ^ (which << SBBITS);
+ if (which < special_bound) addme = 0;
+ }
+ #ifdef LMP_INTEL_NBOR_COMPAT
+ if (addme) neighptr2[n++] = j;
+ #else
+ neighptr2[n++]=j;
+ #endif
+ }
+
+ if (THREE) {
+ alln = n2;
+ n2 = pack_offset + maxnbors;
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #ifdef LMP_INTEL_NBOR_COMPAT
+ #pragma ivdep
+ #else
+ #pragma simd
+ #endif
+ #endif
+ for (int u = n2; u < alln; u++) {
+ int which;
+ int addme = 1;
+ int j = neighptr[u];
+ if (need_ic && j < 0) {
+ which = 0;
+ j = -j - 1;
+ } else
+ ofind_special(which, special, nspecial, i, tag[j]);
+ if (which) {
+ j = j ^ (which << SBBITS);
+ if (which < special_bound) addme = 0;
+ }
+ #ifdef LMP_INTEL_NBOR_COMPAT
+ if (addme) neighptr2[n2++] = j;
+ #else
+ neighptr2[n2++]=j;
+ #endif
+ }
+ }
+ }
+
#ifndef _LMP_INTEL_OFFLOAD
if (exclude) {
+ neighptr2 = neighptr;
int alln = n;
- if (THREE) n = pack_offset;
- else n = 0;
- for (int u = pack_offset; u < alln; u++) {
- const int j = neighptr[u];
- int pj = j;
- if (need_ic)
- if (pj < 0) pj = -j - 1;
- const int jtype = x[pj].w;
- if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
- neighptr[n++] = j;
+ n = pack_offset;
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma ivdep
+ #endif
+ for (int u = n; u < alln; u++) {
+ int addme = 1;
+ const int js = neighptr[u];
+ const int j = js & NEIGHMASK;
+ const int jtype = x[j].w;
+ if (exclusion(i,j,itype,jtype,mask,molecule)) addme = 0;
+ if (addme) neighptr2[n++] = js;
}
if (THREE) {
alln = n2;
n2 = pack_offset + maxnbors;
- for (int u = pack_offset + maxnbors; u < alln; u++) {
- const int j = neighptr[u];
- int pj = j;
- if (need_ic)
- if (pj < 0) pj = -j - 1;
- const int jtype = x[pj].w;
- if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
- neighptr[n2++] = j;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma ivdep
+ #endif
+ for (int u = n2; u < alln; u++) {
+ int addme = 1;
+ const int js = neighptr[u];
+ const int j = js & NEIGHMASK;
+ const int jtype = x[j].w;
+ if (exclusion(i,j,itype,jtype,mask,molecule)) addme = 0;
+ if (addme) neighptr2[n2++] = js;
}
}
}
#endif
+
int ns;
if (THREE) {
int alln = n;
ns = n - pack_offset;
atombin[i] = ns;
+ ns += n2 - pack_offset - maxnbors;
+
+ #ifdef LMP_INTEL_3BODY_FAST
n = lane;
for (int u = pack_offset; u < alln; u++) {
- neighptr[n] = neighptr[u];
+ neighptr[n] = neighptr2[u];
n += pack_width;
}
- ns += n2 - pack_offset - maxnbors;
+ #endif
+
for (int u = pack_offset + maxnbors; u < n2; u++) {
- neighptr[n] = neighptr[u];
+ #ifdef LMP_INTEL_3BODY_FAST
+ neighptr[n] = neighptr2[u];
n += pack_width;
+ #else
+ neighptr[n++] = neighptr2[u];
+ #endif
}
if (ns > maxnbors) *overflow = 1;
} else
@@ -512,34 +607,33 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
ilist[i] = i;
cnumneigh[i] = ct;
if (THREE) {
+ #ifdef LMP_INTEL_3BODY_FAST
cnumneigh[i] += lane;
+ #endif
numneigh[i] = ns;
} else {
- int edge = n & (pad_width - 1);
- if (edge) {
- const int pad_end = n + (pad_width - edge);
- #if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned
- #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
- avg=INTEL_COMPILE_WIDTH/2
- #endif
- for ( ; n < pad_end; n++)
- neighptr[n] = e_nall;
- }
numneigh[i] = n;
+ int pad_end = n;
+ IP_PRE_neighbor_pad(pad_end, offload);
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
+ avg=INTEL_COMPILE_WIDTH/2
+ #endif
+ for ( ; n < pad_end; n++)
+ neighptr[n] = e_nall;
}
+ #ifdef LMP_INTEL_3BODY_FAST
if (THREE) {
if (ns > max_chunk) max_chunk = ns;
lane++;
if (lane == pack_width) {
ct += max_chunk * pack_width;
- const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
- const int edge = ct & (alignb - 1);
- if (edge) ct += alignb - edge;
+ IP_PRE_edge_align(ct, sizeof(int));
neighptr = firstneigh + ct;
+ neighptr2 = neighptr;
max_chunk = 0;
- pack_offset = maxnbors * pack_width;
lane = 0;
if (ct + obound > list_size) {
if (i < ito - 1) {
@@ -548,12 +642,13 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
}
}
}
- } else {
+ } else
+ #endif
+ {
ct += n;
- const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
- const int edge = ct & (alignb - 1);
- if (edge) ct += alignb - edge;
+ //IP_PRE_edge_align(ct, sizeof(int));
neighptr = firstneigh + ct;
+ if (THREE) neighptr2 = neighptr;
if (ct + obound > list_size) {
if (i < ito - 1) {
*overflow = 1;
@@ -573,14 +668,14 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
if (separate_buffers) {
for (int i = ifrom; i < ito; ++i) {
int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
+ int jnum = numneigh[i];
+ if (!THREE) IP_PRE_neighbor_pad(jnum, offload);
#if __INTEL_COMPILER+0 > 1499
#pragma vector aligned
#pragma simd reduction(max:vlmax,vgmax) reduction(min:vlmin, vgmin)
#endif
for (int jj = 0; jj < jnum; jj++) {
- int j = jlist[jj];
- if (need_ic && j < 0) j = -j - 1;
+ const int j = jlist[jj] & NEIGHMASK;
if (j < nlocal) {
if (j < vlmin) vlmin = j;
if (j > vlmax) vlmax = j;
@@ -615,72 +710,20 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
nall_offset = nlocal + nghost;
}
- } // if separate_buffers
- #endif
- if (molecular) {
- for (int i = ifrom; i < ito; ++i) {
- int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
-
- if (THREE) {
- const int trip = jnum * pack_width;
- for (int jj = 0; jj < trip; jj+=pack_width) {
- const int j = jlist[jj];
- if (need_ic && j < 0) {
- which = 0;
- jlist[jj] = -j - 1;
- } else
- ofind_special(which, special, nspecial, i, tag[j]);
- #ifdef _LMP_INTEL_OFFLOAD
- if (j >= nlocal) {
- if (j == e_nall)
- jlist[jj] = nall_offset;
- else if (which)
- jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
- else jlist[jj]-=ghost_offset;
- } else
- #endif
- if (which) jlist[jj] = j ^ (which << SBBITS);
- }
- } else {
- #if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned
- #pragma simd
- #endif
- for (int jj = 0; jj < jnum; jj++) {
- const int j = jlist[jj];
- if (need_ic && j < 0) {
- which = 0;
- jlist[jj] = -j - 1;
- } else
- ofind_special(which, special, nspecial, i, tag[j]);
- #ifdef _LMP_INTEL_OFFLOAD
- if (j >= nlocal) {
- if (j == e_nall)
- jlist[jj] = nall_offset;
- else if (which)
- jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
- else jlist[jj]-=ghost_offset;
- } else
- #endif
- if (which) jlist[jj] = j ^ (which << SBBITS);
- }
- }
- } // for i
- } // if molecular
- #ifdef _LMP_INTEL_OFFLOAD
- else if (separate_buffers) {
for (int i = ifrom; i < ito; ++i) {
int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
+ int jnum = numneigh[i];
+ if (!THREE) IP_PRE_neighbor_pad(jnum, offload);
int jj = 0;
#pragma vector aligned
#pragma simd
for (jj = 0; jj < jnum; jj++) {
- if (jlist[jj] >= nlocal) {
- if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
- else jlist[jj] -= ghost_offset;
+ const int which = jlist[jj] >> SBBITS & 3;
+ const int j = jlist[jj] & NEIGHMASK;
+ if (j >= nlocal) {
+ if (j == e_nall) jlist[jj] = nall_offset;
+ else jlist[jj] = (j - ghost_offset) ^ (which << SBBITS);
}
}
}
diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
index 71aad95bc51016543352997c0ccba9e4b595ced3..39fa9014db45238da0f50c04eb171843610d2979 100644
--- a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
+++ b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
@@ -142,6 +142,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
ATOM_T * _noalias const x = buffers->get_x(offload);
flt_t * _noalias const q = buffers->get_q(offload);
+ const int * _noalias const ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
const int * _noalias const firstneigh = buffers->firstneigh(list);
@@ -185,6 +186,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
in(numneigh:length(0) alloc_if(0) free_if(0)) \
in(x:length(x_size) alloc_if(0) free_if(0)) \
in(q:length(q_size) alloc_if(0) free_if(0)) \
+ in(ilist:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(astart,nthreads,qqrd2e,inum,nall,ntypes,vflag,eatom) \
in(f_stride,nlocal,minlocal,separate_flag,offload) \
@@ -221,15 +223,17 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
FORCE_T * _noalias const f = f_start + foff;
if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
- for (int i = iifrom; i < iito; i += iip) {
+ for (int ii = iifrom; ii < iito; ii += iip) {
+ const int i = ilist[ii];
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
const C_FORCE_T * _noalias const c_forcei = c_force + ptr_off;
const C_ENERGY_T * _noalias const c_energyi = c_energy + ptr_off;
const C_CUT_T * _noalias const c_cuti = c_cut + ptr_off;
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
+ const int * _noalias const jlist = firstneigh + cnumneigh[ii];
+ int jnum = numneigh[ii];
+ IP_PRE_neighbor_pad(jnum, offload);
acc_t fxtmp,fytmp,fztmp,fwtmp;
acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.cpp b/src/USER-INTEL/pair_buck_coul_long_intel.cpp
index bba8a7b5e7e6a7f30133a0064bc5f102e7e5ea29..fe4d408a1333be088bb49dc200d0292ba7c1ef7d 100644
--- a/src/USER-INTEL/pair_buck_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_buck_coul_long_intel.cpp
@@ -142,6 +142,7 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
ATOM_T * _noalias const x = buffers->get_x(offload);
flt_t * _noalias const q = buffers->get_q(offload);
+ const int * _noalias const ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
const int * _noalias const firstneigh = buffers->firstneigh(list);
@@ -209,6 +210,7 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
in(numneigh:length(0) alloc_if(0) free_if(0)) \
in(x:length(x_size) alloc_if(0) free_if(0)) \
in(q:length(q_size) alloc_if(0) free_if(0)) \
+ in(ilist:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
@@ -255,15 +257,17 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
int * _noalias const tj = ccachei + toffs;
int * _noalias const tjtype = ccachej + toffs;
- for (int i = iifrom; i < iito; i += iip) {
+ for (int ii = iifrom; ii < iito; ii += iip) {
+ const int i = ilist[ii];
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
const C_FORCE_T * _noalias const c_forcei = c_force + ptr_off;
const C_ENERGY_T * _noalias const c_energyi = c_energy + ptr_off;
const flt_t * _noalias const rho_invi = rho_inv + ptr_off;
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
+ const int * _noalias const jlist = firstneigh + cnumneigh[ii];
+ int jnum = numneigh[ii];
+ IP_PRE_neighbor_pad(jnum, offload);
acc_t fxtmp,fytmp,fztmp,fwtmp;
acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
diff --git a/src/USER-INTEL/pair_buck_intel.cpp b/src/USER-INTEL/pair_buck_intel.cpp
index f5dde26393d5878207df9b8775e2329cb19f272a..8ce3d121e0b6f0cfd18149bf111e27b403db4b51 100644
--- a/src/USER-INTEL/pair_buck_intel.cpp
+++ b/src/USER-INTEL/pair_buck_intel.cpp
@@ -133,6 +133,7 @@ void PairBuckIntel::eval(const int offload, const int vflag,
ATOM_T * _noalias const x = buffers->get_x(offload);
+ const int * _noalias const ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
const int * _noalias const firstneigh = buffers->firstneigh(list);
@@ -169,6 +170,7 @@ void PairBuckIntel::eval(const int offload, const int vflag,
in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
in(numneigh:length(0) alloc_if(0) free_if(0)) \
in(x:length(x_size) alloc_if(0) free_if(0)) \
+ in(ilist:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(astart,nthreads,inum,nall,ntypes,vflag,eatom) \
in(f_stride,nlocal,minlocal,separate_flag,offload) \
@@ -205,14 +207,16 @@ void PairBuckIntel::eval(const int offload, const int vflag,
FORCE_T * _noalias const f = f_start + foff;
if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
- for (int i = iifrom; i < iito; i += iip) {
+ for (int ii = iifrom; ii < iito; ii += iip) {
+ const int i = ilist[ii];
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
const C_FORCE_T * _noalias const c_forcei = c_force + ptr_off;
const C_ENERGY_T * _noalias const c_energyi = c_energy + ptr_off;
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
+ const int * _noalias const jlist = firstneigh + cnumneigh[ii];
+ int jnum = numneigh[ii];
+ IP_PRE_neighbor_pad(jnum, offload);
acc_t fxtmp,fytmp,fztmp,fwtmp;
acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
diff --git a/src/USER-INTEL/pair_dpd_intel.cpp b/src/USER-INTEL/pair_dpd_intel.cpp
index cb8c06cacc258778ba944b02ccc4096600033ea1..7c33ed21d35cb130b4271e62cf9b98cfe77e2132 100644
--- a/src/USER-INTEL/pair_dpd_intel.cpp
+++ b/src/USER-INTEL/pair_dpd_intel.cpp
@@ -171,6 +171,7 @@ void PairDPDIntel::eval(const int offload, const int vflag,
lmp_vt *v = (lmp_vt *)atom->v[0];
const flt_t dtinvsqrt = 1.0/sqrt(update->dt);
+ const int * _noalias const ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
const int * _noalias const firstneigh = buffers->firstneigh(list);
@@ -237,7 +238,8 @@ void PairDPDIntel::eval(const int offload, const int vflag,
gamma = param[3].gamma;
sigma = param[3].sigma;
}
- for (int i = iifrom; i < iito; i += iip) {
+ for (int ii = iifrom; ii < iito; ii += iip) {
+ const int i = ilist[ii];
int itype, ptr_off;
const FC_PACKED1_T * _noalias parami;
if (!ONETYPE) {
@@ -246,8 +248,9 @@ void PairDPDIntel::eval(const int offload, const int vflag,
parami = param + ptr_off;
}
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
+ const int * _noalias const jlist = firstneigh + cnumneigh[ii];
+ int jnum = numneigh[ii];
+ IP_PRE_neighbor_pad(jnum, offload);
acc_t fxtmp, fytmp, fztmp, fwtmp;
acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp
index 94799cdba26b5b609aa2eb28e9966e03a23509f3..201277e68dc7dc4fbcbe4b637716c1347615888a 100644
--- a/src/USER-INTEL/pair_eam_intel.cpp
+++ b/src/USER-INTEL/pair_eam_intel.cpp
@@ -164,8 +164,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
memory->destroy(rho);
memory->destroy(fp);
nmax = atom->nmax;
- int edge = (nmax * sizeof(acc_t)) % INTEL_DATA_ALIGN;
- if (edge) nmax += (INTEL_DATA_ALIGN - edge) / sizeof(acc_t);
+ IP_PRE_edge_align(nmax, sizeof(acc_t));
if (NEWTON_PAIR)
memory->create(rho,nmax*comm->nthreads,"pair:rho");
else
@@ -192,6 +191,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
ATOM_T * _noalias const x = buffers->get_x(offload);
+ const int * _noalias const ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
const int * _noalias const firstneigh = buffers->firstneigh(list);
@@ -286,14 +286,16 @@ void PairEAMIntel::eval(const int offload, const int vflag,
rhor_joff = rhor_ioff + _onetype * jstride;
frho_ioff = fstride * _onetype;
}
- for (int i = iifrom; i < iito; ++i) {
+ for (int ii = iifrom; ii < iito; ++ii) {
+ const int i = ilist[ii];
int itype, rhor_ioff;
if (!ONETYPE) {
itype = x[i].w;
rhor_ioff = istride * itype;
}
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
+ const int * _noalias const jlist = firstneigh + cnumneigh[ii];
+ int jnum = numneigh[ii];
+ IP_PRE_neighbor_pad(jnum, offload);
const flt_t xtmp = x[i].x;
const flt_t ytmp = x[i].y;
@@ -411,7 +413,8 @@ void PairEAMIntel::eval(const int offload, const int vflag,
#pragma vector aligned
#pragma simd reduction(+:tevdwl)
#endif
- for (int i = iifrom; i < iito; ++i) {
+ for (int ii = iifrom; ii < iito; ++ii) {
+ const int i = ilist[ii];
int itype;
if (!ONETYPE) itype = x[i].w;
flt_t p = rho[i]*frdrho + (flt_t)1.0;
@@ -457,7 +460,8 @@ void PairEAMIntel::eval(const int offload, const int vflag,
// compute forces on each atom
// loop over neighbors of my atoms
- for (int i = iifrom; i < iito; ++i) {
+ for (int ii = iifrom; ii < iito; ++ii) {
+ const int i = ilist[ii];
int itype, rhor_ioff;
const flt_t * _noalias scale_fi;
if (!ONETYPE) {
@@ -465,8 +469,9 @@ void PairEAMIntel::eval(const int offload, const int vflag,
rhor_ioff = istride * itype;
scale_fi = scale_f + itype*ntypes;
}
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
+ const int * _noalias const jlist = firstneigh + cnumneigh[ii];
+ int jnum = numneigh[ii];
+ IP_PRE_neighbor_pad(jnum, offload);
acc_t fxtmp, fytmp, fztmp, fwtmp;
acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
@@ -761,14 +766,12 @@ void PairEAMIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
if (ntypes > 0) {
_cop = cop;
_nr = nr + 1;
- int edge = (_nr * sizeof(flt_t)) % INTEL_DATA_ALIGN;
- if (edge) _nr += (INTEL_DATA_ALIGN - edge) / sizeof(flt_t);
+ IP_PRE_edge_align(_nr, sizeof(flt_t));
memory->create(rhor_spline_f,ntypes*ntypes*_nr,"fc.rhor_spline_f");
memory->create(rhor_spline_e,ntypes*ntypes*_nr,"fc.rhor_spline_e");
memory->create(z2r_spline_t,ntypes*ntypes*_nr,"fc.z2r_spline_t");
_nrho = nrho + 1;
- edge = (_nrho * sizeof(flt_t)) % INTEL_DATA_ALIGN;
- if (edge) _nrho += (INTEL_DATA_ALIGN - edge) / sizeof(flt_t);
+ IP_PRE_edge_align(_nrho, sizeof(flt_t));
memory->create(frho_spline_f,ntypes*_nrho,"fc.frho_spline_f");
memory->create(frho_spline_e,ntypes*_nrho,"fc.frho_spline_e");
memory->create(scale_f,ntypes,ntypes,"fc.scale_f");
diff --git a/src/USER-INTEL/pair_gayberne_intel.cpp b/src/USER-INTEL/pair_gayberne_intel.cpp
index 1f05ad0efc82c917f847a26e4e009c90f1643a2d..30941a7594810f8bb7037ee162fc5a361a69c0fa 100644
--- a/src/USER-INTEL/pair_gayberne_intel.cpp
+++ b/src/USER-INTEL/pair_gayberne_intel.cpp
@@ -226,7 +226,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
}
#endif
- // const int * _noalias const ilist = list->ilist;
+ const int * _noalias const ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
const int * _noalias const firstneigh = buffers->firstneigh(list);
@@ -287,6 +287,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
in(numneigh:length(0) alloc_if(0) free_if(0)) \
in(x:length(x_size) alloc_if(0) free_if(0)) \
in(quat:length(nall+1) alloc_if(0) free_if(0)) \
+ in(ilist:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(nthreads,inum,nall,ntypes,vflag,eatom,minlocal,separate_flag) \
in(astart,nlocal,f_stride,max_nbors,mu,gamma,upsilon,offload,pad_width) \
@@ -364,15 +365,16 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
int * _noalias const jlist_form = jlist_formi + tid * max_nbors;
int ierror = 0;
- for (int i = iifrom; i < iito; i += iip) {
- // const int i = ilist[ii];
+ for (int ii = iifrom; ii < iito; ii += iip) {
+ const int i = ilist[ii];
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
const FC_PACKED1_T * _noalias const ijci = ijc + ptr_off;
const FC_PACKED2_T * _noalias const lj34i = lj34 + ptr_off;
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
+ const int * _noalias const jlist = firstneigh + cnumneigh[ii];
+ int jnum = numneigh[ii];
+ IP_PRE_neighbor_pad(jnum, offload);
const flt_t xtmp = x[i].x;
const flt_t ytmp = x[i].y;
@@ -428,15 +430,13 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
} else
multiple_forms = true;
}
- const int edge = packed_j & (pad_width - 1);
- if (edge) {
- const int packed_end = packed_j + (pad_width - edge);
- #if defined(LMP_SIMD_COMPILER)
- #pragma loop_count min=1, max=15, avg=8
- #endif
- for ( ; packed_j < packed_end; packed_j++)
- jlist_form[packed_j] = nall;
- }
+ int packed_end = packed_j;
+ IP_PRE_neighbor_pad(packed_end, offload);
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count min=1, max=15, avg=8
+ #endif
+ for ( ; packed_j < packed_end; packed_j++)
+ jlist_form[packed_j] = nall;
// -------------------------------------------------------------
diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp
index 7485395bef089c57338097d03145a5e3f435d2e3..8e6395c3885cecf42540f303ed278996b2656ed1 100644
--- a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp
+++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp
@@ -136,6 +136,7 @@ void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag,
ATOM_T * _noalias const x = buffers->get_x(offload);
flt_t * _noalias const q = buffers->get_q(offload);
+ const int * _noalias const ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
const int * _noalias const firstneigh = buffers->firstneigh(list);
@@ -189,6 +190,7 @@ void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag,
in(numneigh:length(0) alloc_if(0) free_if(0)) \
in(x:length(x_size) alloc_if(0) free_if(0)) \
in(q:length(q_size) alloc_if(0) free_if(0)) \
+ in(ilist:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
@@ -238,16 +240,17 @@ void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag,
int * _noalias const tj = ccachei + toffs;
int * _noalias const tjtype = ccachej + toffs;
- for (int i = iifrom; i < iito; i += iip) {
- // const int i = ilist[ii];
+ for (int ii = iifrom; ii < iito; ii += iip) {
+ const int i = ilist[ii];
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
const flt_t * _noalias const cutsqi = cutsq + ptr_off;
const LJ_T * _noalias const lji = lj + ptr_off;
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
+ const int * _noalias const jlist = firstneigh + cnumneigh[ii];
+ int jnum = numneigh[ii];
+ IP_PRE_neighbor_pad(jnum, offload);
acc_t fxtmp,fytmp,fztmp,fwtmp;
acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
index 25cca59714c9f5bdadfbf19bd5cd8b64279afb25..a01a4688a582036b6a0498b460dfbcb3691f28ba 100644
--- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
@@ -140,6 +140,7 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
ATOM_T * _noalias const x = buffers->get_x(offload);
flt_t * _noalias const q = buffers->get_q(offload);
+ const int * _noalias const ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
const int * _noalias const firstneigh = buffers->firstneigh(list);
@@ -210,6 +211,7 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
in(numneigh:length(0) alloc_if(0) free_if(0)) \
in(x:length(x_size) alloc_if(0) free_if(0)) \
in(q:length(q_size) alloc_if(0) free_if(0)) \
+ in(ilist:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
@@ -258,16 +260,17 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
int * _noalias const tj = ccachei + toffs;
int * _noalias const tjtype = ccachej + toffs;
- for (int i = iifrom; i < iito; i += iip) {
- // const int i = ilist[ii];
+ for (int ii = iifrom; ii < iito; ii += iip) {
+ const int i = ilist[ii];
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
const flt_t * _noalias const cutsqi = cutsq + ptr_off;
const LJ_T * _noalias const lji = lj + ptr_off;
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
+ const int * _noalias const jlist = firstneigh + cnumneigh[ii];
+ int jnum = numneigh[ii];
+ IP_PRE_neighbor_pad(jnum, offload);
acc_t fxtmp,fytmp,fztmp,fwtmp;
acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
index cb7381270dd72d9dad1476645e901e13bc1998cb..ab0b5b3d55e65d75e0fb2acd076182931990e151 100644
--- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
@@ -139,6 +139,7 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
ATOM_T * _noalias const x = buffers->get_x(offload);
flt_t * _noalias const q = buffers->get_q(offload);
+ const int * _noalias const ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
const int * _noalias const firstneigh = buffers->firstneigh(list);
@@ -204,6 +205,7 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
in(numneigh:length(0) alloc_if(0) free_if(0)) \
in(x:length(x_size) alloc_if(0) free_if(0)) \
in(q:length(q_size) alloc_if(0) free_if(0)) \
+ in(ilist:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
@@ -250,15 +252,17 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
int * _noalias const tj = ccachei + toffs;
int * _noalias const tjtype = ccachej + toffs;
- for (int i = iifrom; i < iito; i += iip) {
+ for (int ii = iifrom; ii < iito; ii += iip) {
+ const int i = ilist[ii];
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
const C_FORCE_T * _noalias const c_forcei = c_force + ptr_off;
const C_ENERGY_T * _noalias const c_energyi = c_energy + ptr_off;
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
+ const int * _noalias const jlist = firstneigh + cnumneigh[ii];
+ int jnum = numneigh[ii];
+ IP_PRE_neighbor_pad(jnum, offload);
acc_t fxtmp,fytmp,fztmp,fwtmp;
acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
diff --git a/src/USER-INTEL/pair_lj_cut_intel.cpp b/src/USER-INTEL/pair_lj_cut_intel.cpp
index b16f6230ccd5d30a6fc55eb239d8a5cc9f8c2cd2..c973639709e079e2f731f8eb903282ff8bcb8275 100644
--- a/src/USER-INTEL/pair_lj_cut_intel.cpp
+++ b/src/USER-INTEL/pair_lj_cut_intel.cpp
@@ -148,6 +148,7 @@ void PairLJCutIntel::eval(const int offload, const int vflag,
ATOM_T * _noalias const x = buffers->get_x(offload);
+ const int * _noalias const ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
const int * _noalias const firstneigh = buffers->firstneigh(list);
@@ -207,7 +208,8 @@ void PairLJCutIntel::eval(const int offload, const int vflag,
lj4 = lj34[3].lj4;
offset = ljc12o[3].offset;
}
- for (int i = iifrom; i < iito; i += iip) {
+ for (int ii = iifrom; ii < iito; ii += iip) {
+ const int i = ilist[ii];
int itype, ptr_off;
const FC_PACKED1_T * _noalias ljc12oi;
const FC_PACKED2_T * _noalias lj34i;
@@ -217,9 +219,9 @@ void PairLJCutIntel::eval(const int offload, const int vflag,
ljc12oi = ljc12o + ptr_off;
lj34i = lj34 + ptr_off;
}
-
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
+ const int * _noalias const jlist = firstneigh + cnumneigh[ii];
+ int jnum = numneigh[ii];
+ IP_PRE_neighbor_pad(jnum, offload);
acc_t fxtmp, fytmp, fztmp, fwtmp;
acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
diff --git a/src/USER-INTEL/pair_sw_intel.cpp b/src/USER-INTEL/pair_sw_intel.cpp
index 421de91ee938b1137ae546b0df36422c1b9ac5cb..d1d52270be27c3f8b393fc0da5cc1f3773fca4a8 100644
--- a/src/USER-INTEL/pair_sw_intel.cpp
+++ b/src/USER-INTEL/pair_sw_intel.cpp
@@ -42,7 +42,6 @@
#include "suffix.h"
#ifdef LMP_USE_AVXCD
-#define OUTER_CHUNK 1
#include "intel_simd.h"
using namespace ip_simd;
#endif
@@ -185,6 +184,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, nlocal, nall);
ATOM_T * _noalias const x = buffers->get_x(offload);
+ const int * _noalias const ilist = list->ilist;
const int * _noalias const numneighhalf = buffers->get_atombin();
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
@@ -230,6 +230,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
in(numneigh:length(0) alloc_if(0) free_if(0)) \
in(x:length(x_size) alloc_if(0) free_if(0)) \
+ in(ilist:length(0) alloc_if(0) free_if(0)) \
in(numneighhalf:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
@@ -298,7 +299,8 @@ void PairSWIntel::eval(const int offload, const int vflag,
}
}
- for (int i = iifrom; i < iito; i += iip) {
+ for (int ii = iifrom; ii < iito; ii += iip) {
+ const int i = ilist[ii];
int itype, itype_offset;
const flt_t xtmp = x[i].x;
const flt_t ytmp = x[i].y;
@@ -309,9 +311,9 @@ void PairSWIntel::eval(const int offload, const int vflag,
itype_offset = itype * ntypes;
}
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
- const int jnumhalf = numneighhalf[i];
+ const int * _noalias const jlist = firstneigh + cnumneigh[ii];
+ const int jnum = numneigh[ii];
+ const int jnumhalf = numneighhalf[ii];
acc_t fxtmp, fytmp, fztmp, fwtmp;
acc_t sevdwl;
@@ -346,9 +348,13 @@ void PairSWIntel::eval(const int offload, const int vflag,
}
}
- int ejrem = ejnum & (pad_width - 1);
- if (ejrem) ejrem = pad_width - ejrem;
- const int ejnum_pad = ejnum + ejrem;
+ int ejnum_pad = ejnum;
+ IP_PRE_neighbor_pad(ejnum_pad, offload);
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
+ avg=INTEL_COMPILE_WIDTH/2
+ #endif
for (int jj = ejnum; jj < ejnum_pad; jj++) {
tdelx[jj] = (flt_t)0.0;
tdely[jj] = (flt_t)0.0;
@@ -594,6 +600,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, nlocal, nall);
ATOM_T * _noalias const x = buffers->get_x(offload);
+ const int * _noalias const ilist = list->ilist;
const int * _noalias const numneighhalf = buffers->get_atombin();
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
@@ -641,6 +648,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
in(numneigh:length(0) alloc_if(0) free_if(0)) \
in(x:length(x_size) alloc_if(0) free_if(0)) \
+ in(ilist:length(0) alloc_if(0) free_if(0)) \
in(numneighhalf:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
@@ -714,24 +722,24 @@ void PairSWIntel::eval(const int offload, const int vflag,
}
}
- SIMD_int ilist = SIMD_set(0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15);
const SIMD_int goffset = SIMD_set(0,16,32,48,64,80,96,112,128,
144,160,176,192,208,224,240);
- ilist = ilist + iifrom;
acc_t * const dforce = &(f[0].x);
for (int i = iifrom; i < iito; i += iip) {
- SIMD_mask imask = ilist < iito;
+ SIMD_int ilistv = SIMD_load(ilist + i);
+ SIMD_int goffset = ilistv * 16;
+ SIMD_mask imask = ilistv < iito;
SIMD_flt_t xtmp, ytmp, ztmp;
SIMD_int itype, itype_offset;
if (ONETYPE)
- SIMD_atom_gather(imask, &(x[i].x), goffset, xtmp, ytmp, ztmp);
+ SIMD_atom_gather(imask, &(x[0].x), goffset, xtmp, ytmp, ztmp);
else {
- SIMD_atom_gather(imask, &(x[i].x), goffset, xtmp, ytmp, ztmp, itype);
+ SIMD_atom_gather(imask, &(x[0].x), goffset, xtmp, ytmp, ztmp, itype);
itype_offset = itype * ntypes;
}
- #ifdef OUTER_CHUNK
+ #ifdef LMP_INTEL_3BODY_FAST
const int* ng = firstneigh + cnumneigh[i] - swidth;
#else
SIMD_int ng = SIMD_load(cnumneigh + i);
@@ -765,7 +773,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
for (int jj = 0; jj < jnum_max; jj++) {
SIMD_mask jmask = jj < jnum;
- #ifdef OUTER_CHUNK
+ #ifdef LMP_INTEL_3BODY_FAST
ng += swidth;
SIMD_int j = SIMD_load(ng);
#else
@@ -1025,15 +1033,15 @@ void PairSWIntel::eval(const int offload, const int vflag,
}
} // for jj second loop
- SIMD_iforce_update(imask, &(f[i].x), goffset, fxtmp, fytmp, fztmp,
+ SIMD_iforce_update(imask, &(f[0].x), goffset, fxtmp, fytmp, fztmp,
EFLAG, eatom, fwtmp);
if (is_same<flt_t,acc_t>::value == 0) {
imask = imask >> 8;
- SIMD_iforce_update(imask, &(f[i+8].x), goffset, fxtmp2, fytmp2,
+ SIMD_int goffset2 = _mm512_shuffle_i32x4(goffset, goffset, 238);
+ SIMD_iforce_update(imask, &(f[0].x), goffset2, fxtmp2, fytmp2,
fztmp2, EFLAG, eatom, fwtmp2);
}
if (EFLAG) oevdwl += SIMD_sum(sevdwl);
- ilist = ilist + iip;
} // for ii
IP_PRE_fdotr_reduce_omp(1, nall, minlocal, nthreads, f_start, f_stride,
diff --git a/src/USER-INTEL/pair_tersoff_intel.cpp b/src/USER-INTEL/pair_tersoff_intel.cpp
index c772546928dff386b5272d12a428553abe50f5eb..584b3717842cfcd3b2219fd7419040a497582bb0 100644
--- a/src/USER-INTEL/pair_tersoff_intel.cpp
+++ b/src/USER-INTEL/pair_tersoff_intel.cpp
@@ -208,6 +208,7 @@ struct IntelKernelTersoff : public lmp_intel::vector_routines<flt_t, acc_t, mic>
const int * _noalias const cnumneigh,
const int * _noalias const firstneigh, int ntypes,
typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
+ const int * _noalias const ilist,
const c_inner_t * _noalias const c_inner,
const c_outer_t * _noalias const c_outer,
typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
@@ -271,6 +272,7 @@ void PairTersoffIntel::eval(const int offload, const int vflag,
tagint * _noalias tag = this->atom->tag;
flt_t * _noalias const q = buffers->get_q(offload);
+ const int * _noalias const ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
const int * _noalias const numneighhalf = buffers->get_atombin();
@@ -311,6 +313,7 @@ void PairTersoffIntel::eval(const int offload, const int vflag,
in(numneigh:length(0) alloc_if(0) free_if(0)) \
in(numneighhalf:length(0) alloc_if(0) free_if(0)) \
in(x:length(x_size) alloc_if(0) free_if(0)) \
+ in(ilist:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(astart,nthreads,inum,nall,ntypes,vflag,eatom) \
in(f_stride,nlocal,minlocal,separate_flag,offload) \
@@ -349,8 +352,9 @@ void PairTersoffIntel::eval(const int offload, const int vflag,
{
acc_t sevdwl;
sevdwl = 0.;
- #define ARGS iito, iifrom, eatom, vflag, numneigh, numneighhalf, cnumneigh, \
- firstneigh, ntypes, x, c_inner, c_outer, f, &sevdwl
+ #define ARGS iito, iifrom, eatom, vflag, numneigh, numneighhalf, \
+ cnumneigh, firstneigh, ntypes, x, ilist, c_inner, \
+ c_outer, f, &sevdwl
// Pick the variable i algorithm under specific conditions
// do use scalar algorithm with very short vectors
int VL = lmp_intel::vector_routines<flt_t,acc_t,lmp_intel::mode>::VL;
@@ -1135,6 +1139,7 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel(
const int * _noalias const cnumneigh,
const int * _noalias const firstneigh, int ntypes,
typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
+ const int * _noalias const ilist,
const c_inner_t * _noalias const c_inner,
const c_outer_t * _noalias const c_outer,
typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
@@ -1155,12 +1160,12 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel(
for (ii = iifrom; ii < iito; ii++) {
// Right now this loop is scalar, to allow for the compiler to do
// its prefetching magic.
- int i = ii;
+ int i = ilist[ii];
int w_i = x[i].w;
flt_t x_i = x[i].x;
flt_t y_i = x[i].y;
flt_t z_i = x[i].z;
- int jlist_off_i = cnumneigh[i];
+ int jlist_off_i = cnumneigh[ii];
int jnum = numneigh[ii];
for (jj = 0; jj < jnum; jj++) {
int j = firstneigh[jlist_off_i + jj] & NEIGHMASK;
@@ -1173,7 +1178,7 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel(
if (rsq < cutsq) {
is[compress_idx] = ii;
js[compress_idx] = j;
- if (jj < numneighhalf[i])
+ if (jj < numneighhalf[ii])
repulsive_flag[compress_idx] = 1;
compress_idx += 1;
}
diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp
index 962202e228f74bce7e9b8486c33d50b0a04d4da3..5dd0da193911e3051ef25b4aec7265062825bc7a 100644
--- a/src/USER-INTEL/verlet_lrt_intel.cpp
+++ b/src/USER-INTEL/verlet_lrt_intel.cpp
@@ -157,7 +157,7 @@ void VerletLRTIntel::setup(int flag)
pthread_create(&_kspace_thread, &_kspace_attr,
&VerletLRTIntel::k_launch_loop, this);
#elif defined(_LMP_INTEL_LRT_11)
- std::thread kspace_thread;
+ std::thread _kspace_thread;
if (kspace_compute_flag)
_kspace_thread=std::thread([=]{ _intel_kspace->compute_first(eflag,
vflag); });
diff --git a/src/USER-INTEL/verlet_lrt_intel.h b/src/USER-INTEL/verlet_lrt_intel.h
index 7380cc6376b3c649351579ecbc0a563f6a85cf99..6c44ba7e5793d63fefba8482be95d58957adb5c7 100644
--- a/src/USER-INTEL/verlet_lrt_intel.h
+++ b/src/USER-INTEL/verlet_lrt_intel.h
@@ -24,14 +24,20 @@ IntegrateStyle(verlet/lrt/intel,VerletLRTIntel)
#include "pppm_intel.h"
#ifdef LMP_INTEL_USELRT
-#ifdef LMP_INTEL_LRT11
-#define _LMP_INTEL_LRT_11
-#include <thread>
-#else
-#define _LMP_INTEL_LRT_PTHREAD
-#include <pthread.h>
-#endif
-
+ #if defined(LMP_INTEL_LRT11) || defined(__APPLE__)
+ #if __cplusplus > 199711L
+ #define _LMP_INTEL_LRT_11
+ #include <thread>
+ #else
+ #undef LMP_INTEL_USELRT
+ #ifdef LMP_INTEL_LRT11
+ #error C++11 support required for LMP_INTEL_LRT11 define
+ #endif
+ #endif
+ #else
+ #define _LMP_INTEL_LRT_PTHREAD
+ #include <pthread.h>
+ #endif
#endif
namespace LAMMPS_NS {
diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 222c06b4c426ff1adf271dcccf7438921eb5e5ff..68a6252d8dc692285b5577c6281723c4515f8d54 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -29,6 +29,7 @@ bond_style harmonic/shift/cut, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007
compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013
compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017
+compute entropy/atom, Pablo Piaggi (EPFL), pablo.piaggi at epfl.ch, 15 June 2018
compute temp/rotate, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11
compute PRESSURE/GREM, David Stelter, dstelter@bu.edu, 22 Nov 16
dihedral_style cosine/shift/exp, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
diff --git a/src/USER-MISC/compute_entropy_atom.cpp b/src/USER-MISC/compute_entropy_atom.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..922f2aaf5ee9d53b50bbadb3485142ab1bc88961
--- /dev/null
+++ b/src/USER-MISC/compute_entropy_atom.cpp
@@ -0,0 +1,342 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Pablo Piaggi (EPFL Lausanne)
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstring>
+#include <cstdlib>
+#include "compute_entropy_atom.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "pair.h"
+#include "comm.h"
+#include "math_extra.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "domain.h"
+
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeEntropyAtom::
+ComputeEntropyAtom(LAMMPS *lmp, int narg, char **arg) :
+ Compute(lmp, narg, arg),
+ pair_entropy(NULL), pair_entropy_avg(NULL)
+{
+ if (narg < 5 || narg > 10)
+ error->all(FLERR,"Illegal compute entropy/atom command; wrong number"
+ " of arguments");
+
+ // Arguments are: sigma cutoff avg yes/no cutoff2 local yes/no
+ // sigma is the gaussian width
+ // cutoff is the cutoff for the calculation of g(r)
+ // avg is optional and allows averaging the pair entropy over neighbors
+ // the next argument should be yes or no
+ // cutoff2 is the cutoff for the averaging
+ // local is optional and allows using the local density to normalize
+ // the g(r)
+
+ sigma = force->numeric(FLERR,arg[3]);
+ if (sigma <= 0.0) error->all(FLERR,"Illegal compute entropy/atom"
+ " command; sigma must be positive");
+ cutoff = force->numeric(FLERR,arg[4]);
+ if (cutoff <= 0.0) error->all(FLERR,"Illegal compute entropy/atom"
+ " command; cutoff must be positive");
+
+ avg_flag = 0;
+ local_flag = 0;
+
+ // optional keywords
+ int iarg = 5;
+ while (iarg < narg) {
+ if (strcmp(arg[iarg],"avg") == 0) {
+ if (iarg+2 > narg)
+ error->all(FLERR,"Illegal compute entropy/atom;"
+ " missing arguments after avg");
+ if (strcmp(arg[iarg+1],"yes") == 0) avg_flag = 1;
+ else if (strcmp(arg[iarg+1],"no") == 0) avg_flag = 0;
+ else error->all(FLERR,"Illegal compute entropy/atom;"
+ " argument after avg should be yes or no");
+ cutoff2 = force->numeric(FLERR,arg[iarg+2]);
+ if (cutoff2 < 0.0) error->all(FLERR,"Illegal compute entropy/atom"
+ " command; negative cutoff2");
+ cutsq2 = cutoff2*cutoff2;
+ iarg += 3;
+ } else if (strcmp(arg[iarg],"local") == 0) {
+ if (strcmp(arg[iarg+1],"yes") == 0) local_flag = 1;
+ else if (strcmp(arg[iarg+1],"no") == 0) local_flag = 0;
+ else error->all(FLERR,"Illegal compute entropy/atom;"
+ " argument after local should be yes or no");
+ iarg += 2;
+ } else error->all(FLERR,"Illegal compute entropy/atom; argument after"
+ " sigma and cutoff should be avg or local");
+ }
+
+
+ cutsq = cutoff*cutoff;
+ nbin = static_cast<int>(cutoff / sigma) + 1;
+ nmax = 0;
+ maxneigh = 0;
+ // Number of bins above and below the central one that will be
+ // considered as affected by the gaussian kernel
+ // 3 seems a good compromise between speed and good mollification
+ deltabin = 3;
+ deltar = sigma;
+ peratom_flag = 1;
+ size_peratom_cols = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeEntropyAtom::~ComputeEntropyAtom()
+{
+ memory->destroy(pair_entropy);
+ if (avg_flag) memory->destroy(pair_entropy_avg);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeEntropyAtom::init()
+{
+ if (force->pair == NULL)
+ error->all(FLERR,"Compute entropy/atom requires a pair style be"
+ " defined");
+
+ if ( (cutoff+cutoff2) > (force->pair->cutforce + neighbor->skin) )
+ {
+ error->all(FLERR,"Compute entropy/atom cutoff is longer than the"
+ " pairwise cutoff. Increase the neighbor list skin"
+ " distance.");
+ }
+
+ int count = 0;
+ for (int i = 0; i < modify->ncompute; i++)
+ if (strcmp(modify->compute[i]->style,"entropy/atom") == 0) count++;
+ if (count > 1 && comm->me == 0)
+ error->warning(FLERR,"More than one compute entropy/atom");
+
+ // need a full neighbor list with neighbors of the ghost atoms
+
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->pair = 0;
+ neighbor->requests[irequest]->compute = 1;
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full = 1;
+ neighbor->requests[irequest]->occasional = 0;
+ neighbor->requests[irequest]->ghost = 1;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeEntropyAtom::init_list(int id, NeighList *ptr)
+{
+ list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeEntropyAtom::compute_peratom()
+{
+ int i,j,ii,jj,inum,jnum;
+ double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+ double *rbin = new double[nbin];
+ double *rbinsq = new double[nbin];
+
+ invoked_peratom = update->ntimestep;
+
+ // Initialize distance vectors
+ for (int i = 0; i < nbin; i++) {
+ rbin[i] = i*deltar;
+ rbinsq[i] = rbin[i]*rbin[i];
+ }
+
+ // grow pair_entropy and pair_entropy_avg array if necessary
+
+ if (atom->nmax > nmax) {
+ if (!avg_flag) {
+ memory->destroy(pair_entropy);
+ nmax = atom->nmax;
+ memory->create(pair_entropy,nmax,"entropy/atom:pair_entropy");
+ vector_atom = pair_entropy;
+ } else {
+ memory->destroy(pair_entropy);
+ memory->destroy(pair_entropy_avg);
+ nmax = atom->nmax;
+ memory->create(pair_entropy,nmax,"entropy/atom:pair_entropy");
+ memory->create(pair_entropy_avg,nmax,
+ "entropy/atom:pair_entropy_avg");
+ vector_atom = pair_entropy_avg;
+ }
+ }
+
+ inum = list->inum + list->gnum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // Compute some constants
+ double sigmasq2=2*sigma*sigma;
+ double volume = domain->xprd * domain->yprd * domain->zprd;
+ double density = atom->natoms / volume;
+
+ // compute pair entropy for each atom in group
+ // use full neighbor list
+
+ double **x = atom->x;
+ int *mask = atom->mask;
+ double *gofr = new double[nbin];
+ double *integrand = new double[nbin];
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ if (mask[i] & groupbit) {
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ // If local density is used, calculate it
+ if (local_flag) {
+ double neigh_cutoff = force->pair->cutforce + neighbor->skin;
+ double volume =
+ (4./3.)*MY_PI*neigh_cutoff*neigh_cutoff*neigh_cutoff;
+ density = jnum / volume;
+ }
+
+ // calculate kernel normalization
+ // Normalization of g(r)
+ double normConstantBase = 4*MY_PI*density;
+ // Normalization of gaussian
+ normConstantBase *= sqrt(2.*MY_PI)*sigma;
+ double invNormConstantBase = 1./normConstantBase;
+
+ // loop over list of all neighbors within force cutoff
+
+ // initialize gofr
+ for(int k=0;k<nbin;++k) gofr[k]=0.;
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ if (rsq < cutsq) {
+ // contribute to gofr
+ double r=sqrt(rsq);
+ int bin=floor(r/deltar);
+ int minbin, maxbin;
+ minbin=bin - deltabin;
+ if (minbin < 0) minbin=0;
+ if (minbin > (nbin-1)) minbin=nbin-1;
+ maxbin=bin + deltabin;
+ if (maxbin > (nbin-1)) maxbin=nbin-1;
+ for(int k=minbin;k<maxbin+1;k++) {
+ double invNormKernel=invNormConstantBase/rbinsq[k];
+ double distance = r - rbin[k];
+ gofr[k] += invNormKernel*exp(-distance*distance/sigmasq2);
+ }
+ }
+ }
+
+ // Calculate integrand
+ for(int k=0;k<nbin;++k){
+ if (gofr[k]<1.e-10) {
+ integrand[k] = rbinsq[k];
+ } else {
+ integrand[k] = (gofr[k]*log(gofr[k])-gofr[k]+1)*rbinsq[k];
+ }
+ }
+
+ // Integrate with trapezoid rule
+ double value = 0.;
+ for(int k=1;k<nbin-1;++k){
+ value += integrand[k];
+ }
+ value += 0.5*integrand[0];
+ value += 0.5*integrand[nbin-1];
+ value *= deltar;
+
+ pair_entropy[i] = -2*MY_PI*density*value;
+ }
+ }
+ delete [] gofr;
+ delete [] integrand;
+
+ if (avg_flag) {
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ if (mask[i] & groupbit) {
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ pair_entropy_avg[i] = pair_entropy[i];
+ double counter = 1;
+
+ // loop over list of all neighbors within force cutoff
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ if (rsq < cutsq2) {
+ pair_entropy_avg[i] += pair_entropy[j];
+ counter += 1;
+ }
+ }
+ pair_entropy_avg[i] /= counter;
+ }
+ }
+ }
+ delete [] rbin;
+ delete [] rbinsq;
+}
+
+
+/* ----------------------------------------------------------------------
+ memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double ComputeEntropyAtom::memory_usage()
+{
+ double bytes;
+ if (!avg_flag) {
+ bytes = nmax * sizeof(double);
+ } else {
+ bytes = 2 * nmax * sizeof(double);
+ }
+ return bytes;
+}
diff --git a/src/USER-MISC/compute_entropy_atom.h b/src/USER-MISC/compute_entropy_atom.h
new file mode 100644
index 0000000000000000000000000000000000000000..c09a6e791cce420f53b6deca3d9c71df365032d8
--- /dev/null
+++ b/src/USER-MISC/compute_entropy_atom.h
@@ -0,0 +1,70 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(entropy/atom,ComputeEntropyAtom)
+
+#else
+
+#ifndef COMPUTE_ENTROPY_ATOM_H
+#define COMPUTE_ENTROPY_ATOM_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeEntropyAtom : public Compute {
+ public:
+ ComputeEntropyAtom(class LAMMPS *, int, char **);
+ ~ComputeEntropyAtom();
+ void init();
+ void init_list(int, class NeighList *);
+ void compute_peratom();
+ double memory_usage();
+
+ private:
+ int nmax,maxneigh, nbin;
+ class NeighList *list;
+ double *pair_entropy, *pair_entropy_avg;
+ double sigma, cutoff, cutoff2;
+ double cutsq, cutsq2;
+ double deltar;
+ int deltabin;
+ int avg_flag;
+ int local_flag;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute entropy/atom requires a pair style be defined
+
+This is because the computation of the pair entropy values
+uses a pairwise neighbor list.
+
+W: More than one compute entropy/atom
+
+It is not efficient to use compute entropy/atom more than once.
+
+*/
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index fb56945fd390b13de08d819cdaec9a9d4b967589..c72a1b027bafa28c9e219f1348111c4ec4016f97 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -264,6 +264,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
memory->create(edge,max_natoms,nreacts,"bond/react:edge");
memory->create(landlocked_atoms,max_natoms,nreacts,"bond/react:landlocked_atoms");
+ for (int j = 0; j < nreacts; j++)
+ for (int i = 0; i < max_natoms; i++) edge[i][j] = 0;
+
// read all superimpose files afterward
for (int i = 0; i < nreacts; i++) {
open(files[i]);
@@ -2445,7 +2448,6 @@ void FixBondReact::read(int myrxn)
sscanf(line,"%d",&jbonding[myrxn]);
} else if (strcmp(keyword,"EdgeIDs") == 0) {
edgeflag = 1;
- for (int i = 0; i < onemol->natoms; i++) edge[i][myrxn] = 0;
EdgeIDs(line, myrxn);
} else if (strcmp(keyword,"Equivalences") == 0) {
equivflag = 1;
@@ -2457,8 +2459,8 @@ void FixBondReact::read(int myrxn)
}
// error check
- if (bondflag == 0 || equivflag == 0 || edgeflag == 0)
- error->all(FLERR,"Superimpose file missing BondingIDs, EdgeIDs, or Equivalences section\n");
+ if (bondflag == 0 || equivflag == 0)
+ error->all(FLERR,"Superimpose file missing BondingIDs or Equivalences section\n");
}
void FixBondReact::EdgeIDs(char *line, int myrxn)
diff --git a/src/atom.cpp b/src/atom.cpp
index 56bfd04de7195afbdf1eb370ebb36f61b7aa8f52..cf4d20a71e30914a6405f9c2e84fd0e3c4fb0510 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -96,6 +96,10 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
rho = drho = e = de = cv = NULL;
vest = NULL;
+ // SPIN package
+
+ sp = fm = NULL;
+
// USER-DPD
uCond = uMech = uChem = uCG = uCGnew = NULL;
@@ -166,6 +170,10 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
radius_flag = rmass_flag = 0;
ellipsoid_flag = line_flag = tri_flag = body_flag = 0;
+ // magnetic flags
+
+ sp_flag = 0;
+
vfrac_flag = 0;
spin_flag = eradius_flag = ervel_flag = erforce_flag = ervelforce_flag = 0;
cs_flag = csforce_flag = vforce_flag = etag_flag = 0;
@@ -267,6 +275,9 @@ Atom::~Atom()
memory->destroy(tri);
memory->destroy(body);
+ memory->destroy(sp);
+ memory->destroy(fm);
+
memory->destroy(vfrac);
memory->destroy(s0);
memory->destroy(x0);
@@ -419,6 +430,10 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix)
radius_flag = rmass_flag = 0;
ellipsoid_flag = line_flag = tri_flag = body_flag = 0;
+ // magnetic flags
+
+ sp_flag = 0;
+
vfrac_flag = 0;
spin_flag = eradius_flag = ervel_flag = erforce_flag = ervelforce_flag = 0;
cs_flag = csforce_flag = vforce_flag = etag_flag = 0;
diff --git a/src/atom.h b/src/atom.h
index abfa6e5eb55ab1e3b02077492516b8ee7764d21f..7e003dff5ea15e1c9570ac425c18d5de7cef037e 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -61,6 +61,11 @@ class Atom : protected Pointers {
double *radius,*rmass;
int *ellipsoid,*line,*tri,*body;
+ // SPIN package
+
+ double **sp;
+ double **fm;
+
// PERI package
double *vfrac,*s0;
@@ -146,6 +151,10 @@ class Atom : protected Pointers {
int rho_flag,e_flag,cv_flag,vest_flag;
int dpd_flag,edpd_flag,tdpd_flag;
+ //USER-SPIN package
+
+ int sp_flag;
+
// USER-SMD package
int smd_flag;
diff --git a/src/balance.cpp b/src/balance.cpp
index 86deb55b47ff716f6e05f1ce0d4adcc3f7d4d793..7dd13e8766ac9c16056035afe31d1e3f8e38a017 100644
--- a/src/balance.cpp
+++ b/src/balance.cpp
@@ -350,13 +350,13 @@ void Balance::command(int narg, char **arg)
domain->set_local_box();
// move particles to new processors via irregular()
+ // set disable = 0, so weights migrate with atoms for imbfinal calculation
if (domain->triclinic) domain->x2lamda(atom->nlocal);
Irregular *irregular = new Irregular(lmp);
if (wtflag) fixstore->disable = 0;
if (style == BISECTION) irregular->migrate_atoms(1,1,rcb->sendproc);
else irregular->migrate_atoms(1);
- if (wtflag) fixstore->disable = 1;
delete irregular;
if (domain->triclinic) domain->lamda2x(atom->nlocal);
@@ -377,9 +377,11 @@ void Balance::command(int narg, char **arg)
}
// imbfinal = final imbalance
+ // set disable = 1, so weights no longer migrate with atoms
double maxfinal;
double imbfinal = imbalance_factor(maxfinal);
+ if (wtflag) fixstore->disable = 1;
// stats output
@@ -540,6 +542,8 @@ void Balance::weight_storage(char *prefix)
fixstore = (FixStore *) modify->fix[modify->nfix-1];
} else fixstore = (FixStore *) modify->fix[ifix];
+ // do not carry weights with atoms during normal atom migration
+
fixstore->disable = 1;
if (prefix) delete [] fixargs[0];
diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp
index 76df5a053dfc0e10b88c9369735ed597c639110f..862a66e3f947312e68a649ccbae0e196413be89b 100644
--- a/src/compute_property_atom.cpp
+++ b/src/compute_property_atom.cpp
@@ -141,7 +141,41 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_mu;
-
+ } else if (strcmp(arg[iarg],"spx") == 0) { // pack magnetic variables
+ if (!atom->sp_flag)
+ error->all(FLERR,"Compute property/atom for "
+ "atom property that isn't allocated");
+ pack_choice[i] = &ComputePropertyAtom::pack_spx;
+ } else if (strcmp(arg[iarg],"spy") == 0) {
+ if (!atom->sp_flag)
+ error->all(FLERR,"Compute property/atom for "
+ "atom property that isn't allocated");
+ pack_choice[i] = &ComputePropertyAtom::pack_spy;
+ } else if (strcmp(arg[iarg],"spz") == 0) {
+ if (!atom->sp_flag)
+ error->all(FLERR,"Compute property/atom for "
+ "atom property that isn't allocated");
+ pack_choice[i] = &ComputePropertyAtom::pack_spz;
+ } else if (strcmp(arg[iarg],"sp") == 0) {
+ if (!atom->sp_flag)
+ error->all(FLERR,"Compute property/atom for "
+ "atom property that isn't allocated");
+ pack_choice[i] = &ComputePropertyAtom::pack_sp;
+ } else if (strcmp(arg[iarg],"fmx") == 0) {
+ if (!atom->sp_flag)
+ error->all(FLERR,"Compute property/atom for "
+ "atom property that isn't allocated");
+ pack_choice[i] = &ComputePropertyAtom::pack_fmx;
+ } else if (strcmp(arg[iarg],"fmy") == 0) {
+ if (!atom->sp_flag)
+ error->all(FLERR,"Compute property/atom for "
+ "atom property that isn't allocated");
+ pack_choice[i] = &ComputePropertyAtom::pack_fmy;
+ } else if (strcmp(arg[iarg],"fmz") == 0) {
+ if (!atom->sp_flag)
+ error->all(FLERR,"Compute property/atom for "
+ "atom property that isn't allocated");
+ pack_choice[i] = &ComputePropertyAtom::pack_fmz;
} else if (strcmp(arg[iarg],"radius") == 0) {
if (!atom->radius_flag)
error->all(FLERR,"Compute property/atom for "
@@ -1000,6 +1034,111 @@ void ComputePropertyAtom::pack_mu(int n)
/* ---------------------------------------------------------------------- */
+void ComputePropertyAtom::pack_spx(int n)
+{
+ double **sp = atom->sp;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) buf[n] = sp[i][0];
+ else buf[n] = 0.0;
+ n += nvalues;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyAtom::pack_spy(int n)
+{
+ double **sp = atom->sp;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) buf[n] = sp[i][1];
+ else buf[n] = 0.0;
+ n += nvalues;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyAtom::pack_spz(int n)
+{
+ double **sp = atom->sp;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) buf[n] = sp[i][2];
+ else buf[n] = 0.0;
+ n += nvalues;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyAtom::pack_sp(int n)
+{
+ double **sp = atom->sp;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) buf[n] = sp[i][3];
+ else buf[n] = 0.0;
+ n += nvalues;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyAtom::pack_fmx(int n)
+{
+ double **fm = atom->fm;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) buf[n] = fm[i][0];
+ else buf[n] = 0.0;
+ n += nvalues;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyAtom::pack_fmy(int n)
+{
+ double **fm = atom->fm;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) buf[n] = fm[i][1];
+ else buf[n] = 0.0;
+ n += nvalues;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyAtom::pack_fmz(int n)
+{
+ double **fm = atom->fm;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) buf[n] = fm[i][2];
+ else buf[n] = 0.0;
+ n += nvalues;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
void ComputePropertyAtom::pack_radius(int n)
{
double *radius = atom->radius;
diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h
index a81f39f6a9192b1ff1bfb91952f8559049689b2a..0c1ed7e305a8bd377b2a759e41cddc8ab9812d17 100644
--- a/src/compute_property_atom.h
+++ b/src/compute_property_atom.h
@@ -84,6 +84,14 @@ class ComputePropertyAtom : public Compute {
void pack_radius(int);
void pack_diameter(int);
+ void pack_spx(int); // pack magnetic variables
+ void pack_spy(int);
+ void pack_spz(int);
+ void pack_sp(int);
+ void pack_fmx(int);
+ void pack_fmy(int);
+ void pack_fmz(int);
+
void pack_omegax(int);
void pack_omegay(int);
void pack_omegaz(int);
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 40d74a1d746837209696e13f6aecfd9ea6deaf54..4c3950c0992deacc6b7741f1da30d42239b53265 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -244,15 +244,13 @@ DumpCustom::~DumpCustom()
for (int i = 1; i <= ntypes; i++) delete [] typenames[i];
delete [] typenames;
- if(vformat) {
+ if (vformat) {
for (int i = 0; i < size_one; i++) delete [] vformat[i];
delete [] vformat;
}
- if(format_column_user) {
- for (int i = 0; i < size_one; i++) delete [] format_column_user[i];
- delete [] format_column_user;
- }
+ for (int i = 0; i < size_one; i++) delete [] format_column_user[i];
+ delete [] format_column_user;
delete [] columns;
}
diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp
index b2f545c73fbbefa4af2f2a46d244ea78be352a60..e748e0ae31c0fd0e550d35dff5b5f3898daeccac 100644
--- a/src/fix_balance.cpp
+++ b/src/fix_balance.cpp
@@ -114,6 +114,7 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
if (nevery) force_reneighbor = 1;
lastbalance = -1;
+ next_reneighbor = -1;
// compute initial outputs
@@ -248,6 +249,10 @@ void FixBalance::pre_neighbor()
if (!pending) return;
imbfinal = balance->imbalance_factor(maxloadperproc);
pending = 0;
+
+ // set disable = 1, so weights no longer migrate with atoms
+
+ if (wtflag) balance->fixstore->disable = 1;
}
/* ----------------------------------------------------------------------
@@ -275,21 +280,23 @@ void FixBalance::rebalance()
// reset proc sub-domains
// check and warn if any proc's subbox is smaller than neigh skin
- // since may lead to lost atoms in exchange()
+ // since may lead to lost atoms in comm->exchange()
if (domain->triclinic) domain->set_lamda_box();
domain->set_local_box();
domain->subbox_too_small_check(neighbor->skin);
// move atoms to new processors via irregular()
- // only needed if migrate_check() says an atom moves to far
+ // for non-RCB only needed if migrate_check() says an atom moves too far
// else allow caller's comm->exchange() to do it
+ // set disable = 0, so weights migrate with atoms
+ // important to delay disable = 1 until after pre_neighbor imbfinal calc
+ // b/c atoms may migrate again in comm->exchange()
if (domain->triclinic) domain->x2lamda(atom->nlocal);
if (wtflag) balance->fixstore->disable = 0;
if (lbstyle == BISECTION) irregular->migrate_atoms(0,1,sendproc);
else if (irregular->migrate_check()) irregular->migrate_atoms();
- if (wtflag) balance->fixstore->disable = 1;
if (domain->triclinic) domain->lamda2x(atom->nlocal);
// invoke KSpace setup_grid() to adjust to new proc sub-domains
diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp
index 4ffd2ca7ac233342910b495e839ac293f5583dd4..791a52c50cb39e13c61d2d8159820c71c03dbb87 100644
--- a/src/fix_enforce2d.cpp
+++ b/src/fix_enforce2d.cpp
@@ -38,6 +38,8 @@ FixEnforce2D::FixEnforce2D(LAMMPS *lmp, int narg, char **arg) :
FixEnforce2D::~FixEnforce2D()
{
+ if (copymode) return;
+
delete [] flist;
}
diff --git a/src/fix_enforce2d.h b/src/fix_enforce2d.h
index cdead78f6a0755daa47bdf740ba3962ee95a602d..a3f79309dccd2f9b83d4f2ef02f4b311af7c40b7 100644
--- a/src/fix_enforce2d.h
+++ b/src/fix_enforce2d.h
@@ -36,7 +36,7 @@ class FixEnforce2D : public Fix {
void post_force_respa(int, int, int);
void min_post_force(int);
- private:
+ protected:
int nfixlist;
class Fix **flist;
};
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index 3b1f3dca77dde1d15d645938e000a012c202ee9c..350e12097270c1e64f80313af5665ca60e719963 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -154,8 +154,6 @@ void FixStore::reset_global(int nrow_caller, int ncol_caller)
if (vecflag) memory->create(vstore,nrow,"fix/store:vstore");
else memory->create(astore,nrow,ncol,"fix/store:astore");
memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
-
- // printf("AAA HOW GET HERE\n");
}
/* ----------------------------------------------------------------------
diff --git a/src/info.cpp b/src/info.cpp
index 65c0cd9b53dcb4f480b54d4095752b9179546a6b..748354e8784aeda7a28d347e896ab3b53d8c56e1 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -259,14 +259,35 @@ void Info::command(int narg, char **arg)
fprintf(out,"Printed on %s\n",ctime(&now));
if (flags & CONFIG) {
-
- fprintf(out,"\nLAMMPS version: %s / %s\n",
+ fprintf(out,"\nLAMMPS version: %s / %s\n\n",
universe->version, universe->num_ver);
fprintf(out,"sizeof(smallint): %3d-bit\n",(int)sizeof(smallint)*8);
fprintf(out,"sizeof(imageint): %3d-bit\n",(int)sizeof(imageint)*8);
fprintf(out,"sizeof(tagint): %3d-bit\n",(int)sizeof(tagint)*8);
fprintf(out,"sizeof(bigint): %3d-bit\n",(int)sizeof(bigint)*8);
+ fputs("\nActive compile time flags:\n\n",out);
+ if (has_gzip_support()) fputs("-DLAMMPS_GZIP\n",out);
+ if (has_png_support()) fputs("-DLAMMPS_PNG\n",out);
+ if (has_jpeg_support()) fputs("-DLAMMPS_JPEG\n",out);
+ if (has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",out);
+ if (has_exceptions()) fputs("-DLAMMPS_EXCEPTIONS\n",out);
+
+ const char *pkg;
+ int ncword, ncline = 0;
+
+ fputs("\nInstalled packages:\n\n",out);
+ for (int i = 0; NULL != (pkg = lmp->installed_packages[i]); ++i) {
+ ncword = strlen(pkg);
+ if (ncline + ncword > 78) {
+ ncline = 0;
+ fputs("\n",out);
+ }
+ fprintf(out,"%s ",pkg);
+ ncline += ncword + 1;
+ }
+ fputs("\n",out);
+
#if defined(_WIN32)
DWORD fullversion,majorv,minorv,buildv=0;
@@ -1129,7 +1150,7 @@ static void print_columns(FILE* fp, vector<string> & styles)
}
}
-bool Info::has_gzip_support() const {
+bool Info::has_gzip_support() {
#ifdef LAMMPS_GZIP
return true;
#else
@@ -1137,7 +1158,7 @@ bool Info::has_gzip_support() const {
#endif
}
-bool Info::has_png_support() const {
+bool Info::has_png_support() {
#ifdef LAMMPS_PNG
return true;
#else
@@ -1145,7 +1166,7 @@ bool Info::has_png_support() const {
#endif
}
-bool Info::has_jpeg_support() const {
+bool Info::has_jpeg_support() {
#ifdef LAMMPS_JPEG
return true;
#else
@@ -1153,7 +1174,7 @@ bool Info::has_jpeg_support() const {
#endif
}
-bool Info::has_ffmpeg_support() const {
+bool Info::has_ffmpeg_support() {
#ifdef LAMMPS_FFMPEG
return true;
#else
@@ -1161,7 +1182,7 @@ bool Info::has_ffmpeg_support() const {
#endif
}
-bool Info::has_exceptions() const {
+bool Info::has_exceptions() {
#ifdef LAMMPS_EXCEPTIONS
return true;
#else
@@ -1169,6 +1190,15 @@ bool Info::has_exceptions() const {
#endif
}
+bool Info::has_package(const char * package_name) {
+ for(int i = 0; LAMMPS::installed_packages[i] != NULL; ++i) {
+ if(strcmp(package_name, LAMMPS::installed_packages[i]) == 0) {
+ return true;
+ }
+ }
+ return false;
+}
+
/* ---------------------------------------------------------------------- */
char **Info::get_variable_names(int &num) {
diff --git a/src/info.h b/src/info.h
index fb7ca58c4711dede0b0475114b59419762dbe880..058400df781935fcc6dd7b6165d8de6808a25752 100644
--- a/src/info.h
+++ b/src/info.h
@@ -33,11 +33,12 @@ class Info : protected Pointers {
bool is_defined(const char *, const char *);
bool is_available(const char *, const char *);
- bool has_gzip_support() const;
- bool has_png_support() const;
- bool has_jpeg_support() const;
- bool has_ffmpeg_support() const;
- bool has_exceptions() const;
+ static bool has_gzip_support();
+ static bool has_png_support();
+ static bool has_jpeg_support();
+ static bool has_ffmpeg_support();
+ static bool has_exceptions();
+ static bool has_package(const char * package_name);
char **get_variable_names(int &num);
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 56af95767bc9901ae60df9e2d2df3d7765de3567..df6519f9f4b899c5c5c26cb13ea93eca601f695d 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -31,6 +31,7 @@
#include "style_region.h"
#include "universe.h"
#include "input.h"
+#include "info.h"
#include "atom.h"
#include "update.h"
#include "neighbor.h"
@@ -50,6 +51,8 @@
#include "version.h"
#include "error.h"
+#include "lmpinstalledpkgs.h"
+
using namespace LAMMPS_NS;
static void print_style(FILE *fp, const char *str, int &pos);
@@ -823,7 +826,9 @@ void LAMMPS::help()
"-var varname value : set index style variable (-v)\n\n",
exename);
- fprintf(fp,"List of style options included in this LAMMPS executable\n\n");
+
+ print_config(fp);
+ fprintf(fp,"List of individual style options included in this LAMMPS executable\n\n");
int pos = 80;
fprintf(fp,"* Atom styles:\n");
@@ -974,3 +979,28 @@ void print_style(FILE *fp, const char *str, int &pos)
pos += 80;
}
}
+
+void LAMMPS::print_config(FILE *fp)
+{
+ const char *pkg;
+ int ncword, ncline = 0;
+
+ fputs("Active compile time flags:\n\n",fp);
+ if (Info::has_gzip_support()) fputs("-DLAMMPS_GZIP\n",fp);
+ if (Info::has_png_support()) fputs("-DLAMMPS_PNG\n",fp);
+ if (Info::has_jpeg_support()) fputs("-DLAMMPS_JPEG\n",fp);
+ if (Info::has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",fp);
+ if (Info::has_exceptions()) fputs("-DLAMMPS_EXCEPTIONS\n",fp);
+
+ fputs("\nInstalled packages:\n\n",fp);
+ for (int i = 0; NULL != (pkg = installed_packages[i]); ++i) {
+ ncword = strlen(pkg);
+ if (ncline + ncword > 78) {
+ ncline = 0;
+ fputs("\n",fp);
+ }
+ fprintf(fp,"%s ",pkg);
+ ncline += ncword + 1;
+ }
+ fputs("\n\n",fp);
+}
diff --git a/src/lammps.h b/src/lammps.h
index 1323dcccc810a29634d7d6348844925daf34004a..b2c867347108edee9814906e42185db56a9a21f9 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -59,12 +59,15 @@ class LAMMPS {
class CiteMe *citeme; // citation info
+ static const char * installed_packages[];
+
LAMMPS(int, char **, MPI_Comm);
~LAMMPS();
void create();
void post_create();
void init();
void destroy();
+ void print_config(FILE *); // print compile time settings
private:
void help();
diff --git a/src/library.cpp b/src/library.cpp
index 0162c560cea7e21b66cc759a481aae6420c86d51..13e07568667d6319bd52b2c9fe6166decf292953 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -38,6 +38,7 @@
#include "memory.h"
#include "error.h"
#include "force.h"
+#include "info.h"
using namespace LAMMPS_NS;
@@ -1522,6 +1523,56 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type,
END_CAPTURE
}
+// ----------------------------------------------------------------------
+// library API functions for accessing LAMMPS configuration
+// ----------------------------------------------------------------------
+
+int lammps_config_has_package(char * package_name) {
+ return Info::has_package(package_name);
+}
+
+int lammps_config_package_count() {
+ int i = 0;
+ while(LAMMPS::installed_packages[i] != NULL) {
+ ++i;
+ }
+ return i;
+}
+
+int lammps_config_package_name(int index, char * buffer, int max_size) {
+ int i = 0;
+ while(LAMMPS::installed_packages[i] != NULL && i < index) {
+ ++i;
+ }
+
+ if(LAMMPS::installed_packages[i] != NULL) {
+ strncpy(buffer, LAMMPS::installed_packages[i], max_size);
+ return true;
+ }
+
+ return false;
+}
+
+int lammps_config_has_gzip_support() {
+ return Info::has_gzip_support();
+}
+
+int lammps_config_has_png_support() {
+ return Info::has_png_support();
+}
+
+int lammps_config_has_jpeg_support() {
+ return Info::has_jpeg_support();
+}
+
+int lammps_config_has_ffmpeg_support() {
+ return Info::has_ffmpeg_support();
+}
+
+int lammps_config_has_exceptions() {
+ return Info::has_exceptions();
+}
+
// ----------------------------------------------------------------------
// library API functions for error handling
// ----------------------------------------------------------------------
diff --git a/src/library.h b/src/library.h
index 7c21b98daee2894ee4191788eefd94ee80f146dc..82071f673b6755191f5a5e58a99cd6acb24ff4b5 100644
--- a/src/library.h
+++ b/src/library.h
@@ -55,6 +55,15 @@ void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *);
void lammps_scatter_atoms(void *, char *, int, int, void *);
void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *);
+int lammps_config_has_package(char * package_name);
+int lammps_config_package_count();
+int lammps_config_package_name(int index, char * buffer, int max_size);
+int lammps_config_has_gzip_support();
+int lammps_config_has_png_support();
+int lammps_config_has_jpeg_support();
+int lammps_config_has_ffmpeg_support();
+int lammps_config_has_exceptions();
+
// lammps_create_atoms() takes tagint and imageint as args
// ifdef insures they are compatible with rest of LAMMPS
// caller must match to how LAMMPS library is built
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index 1164de6faa91acea7ebc08b985d317618c723e9f..7d8e6ca3955c0d547e354cde414ba3838864cf18 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -62,7 +62,9 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
IMAGEINT,BOUNDMIN,TIMESTEP,
ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,
- COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR};
+ COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
+ EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
+ EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM};
#define LB_FACTOR 1.1
@@ -914,6 +916,17 @@ void ReadRestart::header(int incompatible)
} else if (flag == COMM_VEL) {
comm->ghost_velocity = read_int();
+ } else if (flag == EXTRA_BOND_PER_ATOM) {
+ atom->extra_bond_per_atom = read_int();
+ } else if (flag == EXTRA_ANGLE_PER_ATOM) {
+ atom->extra_angle_per_atom = read_int();
+ } else if (flag == EXTRA_DIHEDRAL_PER_ATOM) {
+ atom->extra_dihedral_per_atom = read_int();
+ } else if (flag == EXTRA_IMPROPER_PER_ATOM) {
+ atom->extra_improper_per_atom = read_int();
+ } else if (flag == EXTRA_SPECIAL_PER_ATOM) {
+ force->special_extra = read_int();
+
} else error->all(FLERR,"Invalid flag in header section of restart file");
flag = read_int();
diff --git a/src/reset_ids.cpp b/src/reset_ids.cpp
index 8a33cd535bf9d60746b90910e370145dd1f31113..fd898bd3ab63db79f7b45e659ae346e6d19bdab9 100644
--- a/src/reset_ids.cpp
+++ b/src/reset_ids.cpp
@@ -16,6 +16,7 @@
#include "atom_vec.h"
#include "domain.h"
#include "comm.h"
+#include "special.h"
#include "memory.h"
#include "error.h"
@@ -44,7 +45,7 @@ void ResetIDs::command(int narg, char **arg)
}
// create an atom map if one doesn't exist already
-
+
int mapflag = 0;
if (atom->map_style == 0) {
mapflag = 1;
@@ -93,7 +94,7 @@ void ResetIDs::command(int narg, char **arg)
// forward_comm_array acquires new IDs for ghost atoms
double **newIDs;
- memory->create(newIDs,nall,1,"reset_ids:newIDs");
+ memory->create(newIDs,nall,1,"reset_ids:newIDs");
for (int i = 0; i < nlocal; i++) {
newIDs[i][0] = tag[i];
@@ -105,7 +106,7 @@ void ResetIDs::command(int narg, char **arg)
// loop over bonds, angles, etc and reset IDs in stored topology arrays
// only necessary for molecular = 1, not molecular = 2
// badcount = atom IDs that could not be found
-
+
int badcount = 0;
if (atom->molecular == 1) {
@@ -232,8 +233,15 @@ void ResetIDs::command(int narg, char **arg)
atom->map_init();
atom->map_set();
+ // need to update exclusions with new atom IDs
+
+ if (atom->molecular == 1) {
+ Special special(lmp);
+ special.build();
+ }
+
// delete temporary atom map
-
+
if (mapflag) {
atom->map_delete();
atom->map_style = 0;
diff --git a/src/set.cpp b/src/set.cpp
index f741760ed56c56ab85bb42c29015a4db87a07228..7eca4e9a9c64c0db21618933d8747d903441cea6 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -44,10 +44,11 @@ using namespace MathConst;
enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT};
enum{TYPE,TYPE_FRACTION,MOLECULE,X,Y,Z,CHARGE,MASS,SHAPE,LENGTH,TRI,
- DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA,
+ DIPOLE,DIPOLE_RANDOM,SPIN,SPIN_RANDOM,QUAT,QUAT_RANDOM,
+ THETA,THETA_RANDOM,ANGMOM,OMEGA,
DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
MESO_E,MESO_CV,MESO_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY,
- SMD_CONTACT_RADIUS,DPDTHETA,INAME,DNAME};
+ SMD_CONTACT_RADIUS,DPDTHETA,INAME,DNAME,VX,VY,VZ};
#define BIG INT_MAX
@@ -140,6 +141,27 @@ void Set::command(int narg, char **arg)
set(Z);
iarg += 2;
+ } else if (strcmp(arg[iarg],"vx") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+ if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+ else dvalue = force->numeric(FLERR,arg[iarg+1]);
+ set(VX);
+ iarg += 2;
+
+ } else if (strcmp(arg[iarg],"vy") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+ if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+ else dvalue = force->numeric(FLERR,arg[iarg+1]);
+ set(VY);
+ iarg += 2;
+
+ } else if (strcmp(arg[iarg],"vz") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+ if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+ else dvalue = force->numeric(FLERR,arg[iarg+1]);
+ set(VZ);
+ iarg += 2;
+
} else if (strcmp(arg[iarg],"charge") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
@@ -215,6 +237,34 @@ void Set::command(int narg, char **arg)
setrandom(DIPOLE_RANDOM);
iarg += 3;
+ } else if (strcmp(arg[iarg],"spin") == 0) {
+ if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+ if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+ else dvalue = force->numeric(FLERR,arg[iarg+1]);
+ if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2);
+ else xvalue = force->numeric(FLERR,arg[iarg+2]);
+ if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3);
+ else yvalue = force->numeric(FLERR,arg[iarg+3]);
+ if (strstr(arg[iarg+4],"v_") == arg[iarg+4]) varparse(arg[iarg+4],4);
+ else zvalue = force->numeric(FLERR,arg[iarg+4]);
+ if (!atom->sp_flag)
+ error->all(FLERR,"Cannot set this attribute for this atom style");
+ set(SPIN);
+ iarg += 5;
+
+ } else if (strcmp(arg[iarg],"spin/random") == 0) {
+ if (iarg+3 > narg) error->all(FLERR,"Illegal set command");
+ ivalue = force->inumeric(FLERR,arg[iarg+1]);
+ dvalue = force->numeric(FLERR,arg[iarg+2]);
+ if (!atom->sp_flag)
+ error->all(FLERR,"Cannot set this attribute for this atom style");
+ if (ivalue <= 0)
+ error->all(FLERR,"Invalid random number seed in set command");
+ if (dvalue <= 0.0)
+ error->all(FLERR,"Invalid dipole length in set command");
+ setrandom(SPIN_RANDOM);
+ iarg += 3;
+
} else if (strcmp(arg[iarg],"quat") == 0) {
if (iarg+5 > narg) error->all(FLERR,"Illegal set command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
@@ -703,6 +753,9 @@ void Set::set(int keyword)
else if (keyword == X) atom->x[i][0] = dvalue;
else if (keyword == Y) atom->x[i][1] = dvalue;
else if (keyword == Z) atom->x[i][2] = dvalue;
+ else if (keyword == VX) atom->v[i][0] = dvalue;
+ else if (keyword == VY) atom->v[i][1] = dvalue;
+ else if (keyword == VZ) atom->v[i][2] = dvalue;
else if (keyword == CHARGE) atom->q[i] = dvalue;
else if (keyword == MASS) {
if (dvalue <= 0.0) error->one(FLERR,"Invalid mass in set command");
@@ -821,6 +874,18 @@ void Set::set(int keyword)
mu[i][2]*mu[i][2]);
}
+ // set magnetic moments
+
+ else if (keyword == SPIN) {
+ double **sp = atom->sp;
+ double inorm = 1.0/sqrt(xvalue*xvalue+yvalue*yvalue+zvalue*zvalue);
+ sp[i][0] = inorm*xvalue;
+ sp[i][1] = inorm*yvalue;
+ sp[i][2] = inorm*zvalue;
+ sp[i][3] = dvalue;
+ }
+
+ // set quaternion orientation of ellipsoid or tri or body particle
// set quaternion orientation of ellipsoid or tri or body particle
// enforce quat rotation vector in z dir for 2d systems
@@ -981,6 +1046,48 @@ void Set::setrandom(int keyword)
}
}
+
+ // set spin moments to random orientations in 3d or 2d
+ // spin length is fixed to unity
+
+ } else if (keyword == SPIN_RANDOM) {
+ double **sp = atom->sp;
+ int nlocal = atom->nlocal;
+
+ double sp_sq,scale;
+
+ if (domain->dimension == 3) {
+ for (i = 0; i < nlocal; i++)
+ if (select[i]) {
+ random->reset(seed,x[i]);
+ sp[i][0] = random->uniform() - 0.5;
+ sp[i][1] = random->uniform() - 0.5;
+ sp[i][2] = random->uniform() - 0.5;
+ sp_sq = sp[i][0]*sp[i][0] + sp[i][1]*sp[i][1] + sp[i][2]*sp[i][2];
+ scale = 1.0/sqrt(sp_sq);
+ sp[i][0] *= scale;
+ sp[i][1] *= scale;
+ sp[i][2] *= scale;
+ sp[i][3] = dvalue;
+ count++;
+ }
+
+ } else {
+ for (i = 0; i < nlocal; i++)
+ if (select[i]) {
+ random->reset(seed,x[i]);
+ sp[i][0] = random->uniform() - 0.5;
+ sp[i][1] = random->uniform() - 0.5;
+ sp[i][2] = 0.0;
+ sp_sq = sp[i][0]*sp[i][0] + sp[i][1]*sp[i][1];
+ scale = 1.0/sqrt(sp_sq);
+ sp[i][0] *= scale;
+ sp[i][1] *= scale;
+ sp[i][3] = dvalue;
+ count++;
+ }
+ }
+
// set quaternions to random orientations in 3d and 2d
} else if (keyword == QUAT_RANDOM) {
diff --git a/src/version.h b/src/version.h
index 04baa25f126ef93cb3f47bcc2ddd066e2b08177b..90a21631d9f1f2d26b690c4e5a160a466fa13560 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "22 Jun 2018"
+#define LAMMPS_VERSION "16 Jul 2018"
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index 69b731870d0c28fe6f389da0183f1905664a0400..1bfbb382a8c6b835bb315652a91c93c90fd7123d 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -61,7 +61,9 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
IMAGEINT,BOUNDMIN,TIMESTEP,
ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,
- COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR};
+ COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
+ EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
+ EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM};
/* ---------------------------------------------------------------------- */
@@ -527,6 +529,12 @@ void WriteRestart::header()
write_double(COMM_CUTOFF,comm->cutghostuser);
write_int(COMM_VEL,comm->ghost_velocity);
+ write_int(EXTRA_BOND_PER_ATOM,atom->extra_bond_per_atom);
+ write_int(EXTRA_ANGLE_PER_ATOM,atom->extra_angle_per_atom);
+ write_int(EXTRA_DIHEDRAL_PER_ATOM,atom->extra_dihedral_per_atom);
+ write_int(EXTRA_IMPROPER_PER_ATOM,atom->extra_improper_per_atom);
+ write_int(EXTRA_SPECIAL_PER_ATOM,force->special_extra);
+
// -1 flag signals end of header
int flag = -1;
diff --git a/tools/moltemplate/.gitignore b/tools/moltemplate/.gitignore
new file mode 100644
index 0000000000000000000000000000000000000000..d2053ce4dcd16d884194150462c18d4acf24ab43
--- /dev/null
+++ b/tools/moltemplate/.gitignore
@@ -0,0 +1,180 @@
+# from https://github.com/github/gitignore/blob/master/Python.gitignore
+
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+env/
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+
+# PyInstaller
+# Usually these files are written by a python script from a template
+# before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*,cover
+.hypothesis/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# pyenv
+.python-version
+
+# celery beat schedule file
+celerybeat-schedule
+
+# dotenv
+.env
+
+# virtualenv
+.venv/
+venv/
+ENV/
+
+# Spyder project settings
+.spyderproject
+
+# Rope project settings
+.ropeproject
+
+# text-editor temporary files:
+*~
+
+# misc rubbish
+deleteme*
+DELETEME*
+
+######## files specific to moltemplate and lammps ########
+
+# latex/bibtex temporary files for the moltemplate manual:
+moltemplate_manual*.aux
+moltemplate_manual*.bbl
+moltemplate_manual*.blg
+moltemplate_manual*.log
+moltemplate_manual*.out
+moltemplate_manual*.toc
+
+######## files created by running LAMMPS: ########
+
+log.lammps
+log.cite
+traj*.lammpstrj
+
+######## files generated by running moltemplate: ########
+
+system.data
+system.in
+system.in.init
+system.in.settings
+system.in.charges
+system.psf
+ttree_assignments.txt
+output_ttree/
+
+# Sections from the LAMMPS data file generated by moltemplate.sh
+"Data Header"*
+"Data Atoms"*
+"Data Masses"*
+"Data Velocities"*
+"Data Bonds"*
+"Data Bond List"*
+"Data Bonds AtomId AtomId"*
+"Data Angles"*
+"Data Dihedrals"*
+"Data Impropers"*
+"Data Bond Coeffs"*
+"Data Angle Coeffs"*
+"Data Dihedral Coeffs"*
+"Data Improper Coeffs"*
+"Data Pair Coeffs"*
+"Data PairIJ Coeffs"*
+
+# interactions-by-type (not id. This is not part of the LAMMPS standard.)
+"Data Charge By Bond"*
+"Data Bonds By Type"*
+"Data Angles By Type"*
+"Data Dihedrals By Type"*
+"Data Impropers By Type"*
+
+# class2 data sections
+"Data BondBond Coeffs"*
+"Data BondAngle Coeffs"*
+"Data MiddleBondTorsion Coeffs"*
+"Data EndBondTorsion Coeffs"*
+"Data AngleTorsion Coeffs"*
+"Data AngleAngleTorsion Coeffs"*
+"Data BondBond13 Coeffs"*
+"Data AngleAngle Coeffs"*
+
+# sections for non-point-like particles:
+"Data Ellipsoids"*
+"Data Lines"*
+"Data Triangles"*
+
+# periodic boundary conditions
+"Data Boundary"*
+
+# Sections from the LAMMPS input script(s) generated by moltemplate.sh
+
+"In Init"*
+"In Settings"*
+"In Coords"*
+"In Charges"*
+#temporary file created by moltemplate.sh for storing coordinates
+tmp_atom_coords.dat
+
diff --git a/tools/moltemplate/README.md b/tools/moltemplate/README.md
index dc63a6bf4a5342c54630923f4d91659c0ff8ea1b..c0bcb28296ec993f16630b689fdb3e48191e286c 100644
--- a/tools/moltemplate/README.md
+++ b/tools/moltemplate/README.md
@@ -1,9 +1,11 @@
+[](https://travis-ci.org/jewettaij/moltemplate.svg?branch=master)
+
Moltemplate
===========
## Description
-Moltemplate is a cross-platform text-based molecule builder for LAMMPS.
+Moltemplate is a *general* cross-platform text-based molecule builder for **LAMMPS** and **ESPResSo**. Moltemplate was intended for building custom coarse-grained molecular models, but it can be used to prepare realistic all-atom simulations as well. It currently supports the **OPLS**, **COMPASS**, **AMBER**(GAFF,GAFF2), **MARTINI**, **SDK**, **LOPLS**(2015), and **TraPPE**(1998) force fields, and includes approximately 40 examples. (New force fields and examples are added continually by users.)
## Typical usage
@@ -45,7 +47,7 @@ Make sure that your default pip install bin directory is in your PATH. (This is
pip uninstall moltemplate
-If you continue to run into difficulty, try installing moltemplate into a temporary virtual environment by installing "virtualenv", downloading moltemplate (to "~/moltemplate" in the example below), and running these commands:
+If you continue to run into difficulty, try installing moltemplate into a temporary virtual environment by installing "*virtualenv*", downloading moltemplate (to "~/moltemplate" in the example below), and running these commands:
cd ~/moltemplate
virtualenv venv
@@ -53,7 +55,9 @@ If you continue to run into difficulty, try installing moltemplate into a tempor
pip install .
#(now do something useful with moltemplate...)
-(You will have to "run source ~/moltemplate/venv/bin/activate" beforehand every time you want to run moltemplate.) If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below.
+(You will have to "run source ~/moltemplate/venv/bin/activate" beforehand every time you want to run moltemplate.
+The *virtualenv* tool is
+[explained in detail here](http://docs.python-guide.org/en/latest/dev/virtualenvs/)) If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below.
## Manual installation:
diff --git a/tools/moltemplate/doc/moltemplate_manual.pdf b/tools/moltemplate/doc/moltemplate_manual.pdf
index b0122a3fd875a12c698a128a9646c50eae7a4351..54d8b132bfd5ad1e7f205f673f4754e2a9bdc283 100644
Binary files a/tools/moltemplate/doc/moltemplate_manual.pdf and b/tools/moltemplate/doc/moltemplate_manual.pdf differ
diff --git a/tools/moltemplate/doc/moltemplate_manual_src/2bead_residue.jpg b/tools/moltemplate/doc/moltemplate_manual_src/2bead_monomer.jpg
similarity index 100%
rename from tools/moltemplate/doc/moltemplate_manual_src/2bead_residue.jpg
rename to tools/moltemplate/doc/moltemplate_manual_src/2bead_monomer.jpg
diff --git a/tools/moltemplate/doc/moltemplate_manual_src/2bead_peptide.jpg b/tools/moltemplate/doc/moltemplate_manual_src/2bead_polymer.jpg
similarity index 100%
rename from tools/moltemplate/doc/moltemplate_manual_src/2bead_peptide.jpg
rename to tools/moltemplate/doc/moltemplate_manual_src/2bead_polymer.jpg
diff --git a/tools/moltemplate/doc/moltemplate_manual_src/2bead_peptides_nopbc_t=0_LR.jpg b/tools/moltemplate/doc/moltemplate_manual_src/2bead_polymers_nopbc_t=0_LR.jpg
similarity index 100%
rename from tools/moltemplate/doc/moltemplate_manual_src/2bead_peptides_nopbc_t=0_LR.jpg
rename to tools/moltemplate/doc/moltemplate_manual_src/2bead_polymers_nopbc_t=0_LR.jpg
diff --git a/tools/moltemplate/doc/moltemplate_manual_src/2bead_peptides_t=100ps_LR.jpg b/tools/moltemplate/doc/moltemplate_manual_src/2bead_polymers_t=100ps_LR.jpg
similarity index 100%
rename from tools/moltemplate/doc/moltemplate_manual_src/2bead_peptides_t=100ps_LR.jpg
rename to tools/moltemplate/doc/moltemplate_manual_src/2bead_polymers_t=100ps_LR.jpg
diff --git a/tools/moltemplate/doc/moltemplate_manual_src/dimer+dimer0_transparent_LR.jpg b/tools/moltemplate/doc/moltemplate_manual_src/mol_complex+mol_complex0_transparent_LR.jpg
similarity index 100%
rename from tools/moltemplate/doc/moltemplate_manual_src/dimer+dimer0_transparent_LR.jpg
rename to tools/moltemplate/doc/moltemplate_manual_src/mol_complex+mol_complex0_transparent_LR.jpg
diff --git a/tools/moltemplate/doc/moltemplate_manual_src/dimer_LR.jpg b/tools/moltemplate/doc/moltemplate_manual_src/mol_complex_LR.jpg
similarity index 100%
rename from tools/moltemplate/doc/moltemplate_manual_src/dimer_LR.jpg
rename to tools/moltemplate/doc/moltemplate_manual_src/mol_complex_LR.jpg
diff --git a/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex b/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex
index 10a3d4fd38e096b174b1258c22e14d72c2a8fe83..f8ce810fd5feec2021893a9f003e6cb817e8b0ae 100644
--- a/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex
+++ b/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex
@@ -36,7 +36,7 @@
\author{
Andrew Jewett, \\
- Jensen Lab (Caltech), Shea Lab (UCSB) \\
+ MGL Lab (Scripps), Jensen Lab (Caltech), Shea Lab (UCSB) \\
\includegraphics[height=0.3cm]{author_email.png}
}
\date \today
@@ -57,8 +57,16 @@
%(which is distributed with moltemplate).
%These were created to supplement the moltemplate documentation.
+\subsubsection*{Warning: This manual does not explain how to run ``active-matter'' simulations or use all-atom force fields.}
+However numerous examples and README files are available to
+demonstrate how to run these kinds of simulations.
+Downloading these examples is \textit{highly recommended}.
+(See section \ref{sec:installation}.)
+
\section{Introduction}
+
+
Moltemplate is a general molecule builder and force-field database system for LAMMPS. A simple file format has been created to store molecule definitions and force-fields (the LAMMPS-template format, “LTâ€).
LT files are templates containing \textit{all} of the text relevant to a particular molecule (including coordinates, bond-topology, angles, force-field parameters, constraints, groups and fixes). Moltemplate can then duplicate the molecule, customize it, and use it as a building-block for constructing larger, more complex molecules. (These molecules can be used to build even larger molecules.) Once built, individual molecules and subunits can be customized (atoms and bonds, and subunits can be inserted, moved, deleted and/or replaced).
@@ -320,57 +328,82 @@ under the terms of the open-source 3-clause BSD license.
\section{Installation}
-
-\subsection*{Obtaining Moltemplate}
-\textit{If you don't already have moltemplate},
-the most up-to-date version can be downloaded at
-\url{http://www.moltemplate.org}
-If you obtained moltemplate as a .tar.gz file,
-(as opposed to github or pip), you can unpack it using:
-\begin{verbatim}
-tar -xzvf moltemplate_2017-8-22.tar.gz
-\end{verbatim}
-(The date will vary from version to version.)
-Alternately, if you obtained moltemplate bundled with LAMMPS,
-then the \textit{``moltemplate''} directory will probably be located
-in the \textit{``tools''} subdirectory of your lammps installation.
+\label{sec:installation}
There are two ways to install moltemplate:
\subsubsection*{Installation Method 1 (pip)}
-\textit{If you are familiar with pip}, then run the following command from within outermost directory:
+\textit{If you are familiar with pip}, you can install
+moltemplate by typing following command in the terminal/shell:
+ %from within outermost directory:
\begin{verbatim}
-pip install .
+pip install moltemplate
\end{verbatim}
-\textit{In order for this to work, this directory should contain a file named ``\textbf{setup.py}''.} (If no such file exists, then either proceed to ``Installation Method 2'' below, or download a newer version of moltemplate.) If you receive an error regarding permissions, then run pip this way instead:
+%\textit{In order for this to work, this directory should contain a file named ``\textbf{setup.py}''.} (If no such file exists, then either proceed to ``Installation Method 2'' below, or download a newer version of moltemplate.)
+If you receive an error regarding permissions, then run pip this way instead:
\begin{verbatim}
-pip install . --user
+pip install moltemplate --user
\end{verbatim}
Make sure that your default pip install bin directory is in your PATH. (This is usually something like \textapprox/.local/bin/ or \textapprox/anaconda3/bin/. If you have installed anaconda, your PATH should have been updated for you automatically.) Later, you can uninstall moltemplate using:
\begin{verbatim}
pip uninstall moltemplate
\end{verbatim}
-\textit{If you continue to run into difficulty}, try installing moltemplate into a temporary virtual environment by installing ``virtualenv'', downloading moltemplate (to ``\textapprox/moltemplate'' in the example below), and running these commands:
+\textit{Note: There are is a large variety of detailed moltemplate examples
+which will be omitted if you install moltemplate this way.
+\textbf{Downloading the examples is strongly recommended.}}
+You can do this either by using git:
\begin{verbatim}
-cd ~/moltemplate
+git clone https://github.com/jewettaij/moltemplate ~/moltemplate
+\end{verbatim}
+or by visiting the \url{http://www.moltemplate.org} web site.
+They will be in the ``examples'' subdirectory.)
+
+\textit{If you run into difficulty with pip}, then try installing
+moltemplate into a temporary virtual environment
+by installing ``virtualenv'',
+%downloading moltemplate (to ``\textapprox/moltemplate'' in the example below),
+and running these commands:
+\begin{verbatim}
+mkdir ~/moltemplate_v
+cd ~/moltemplate_v
virtualenv venv
source venv/bin/activate
-pip install .
+pip install moltemplate
#(now do something useful with moltemplate...)
\end{verbatim}
-You will have to ``run source \textapprox/moltemplate/venv/bin/activate'' beforehand whenver you want to run moltemplate. If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below.
+You will have to ``run source \textapprox/moltemplate\_v/venv/bin/activate'' beforehand whenver you want to run moltemplate again. If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below.
\subsubsection*{Installation Method 2}
-Alternatively, you can edit your PATH variable manually to include
+Alternatively, you can download the moltemplate files and edit your
+PATH variable manually to include
the subdirectory where the moltemplate.sh script is located
(typically ``\textapprox/moltemplate/moltemplate/scripts/''), as well as
-the directory containing the most of the python scripts (``\textapprox/moltemplate/moltemplate/'').
-Suppose the directory where with the README file is named ``moltemplate''
-and it is located in your home directory:
+the directory containing the most of the python scripts
+(``\textapprox/moltemplate/moltemplate/'').
+
+\subsection*{Obtaining Moltemplate}
+The most up-to-date version of moltemplate can be downloaded using git.
+\begin{verbatim}
+git clone https://github.com/jewettaij/moltemplate ~/moltemplate
+\end{verbatim}
+Later, you can update to the latest version of moltemplate using:
+\begin{verbatim}
+git pull
+\end{verbatim}
+Alternatively, you can also download moltemplate as a .tar.gz archive from
+\url{http://www.moltemplate.org}
+and can unpack it using:
+\begin{verbatim}
+tar -xzvf moltemplate_2017-8-22.tar.gz
+\end{verbatim}
+(The date will vary from version to version.)
+Somewhat older versions of moltemplate are also bundled with the LAMMPS
+source code and are located in the \textit{``tools''} subdirectory.
+
If you use the \textbf{bash} shell, typically you would edit your
\mbox{$\sim$/.bash\_profile},
@@ -409,7 +442,7 @@ If you are using an older version of windows, try following the tutorial written
To use LAMMPS and moltemplate, You will also need to install (and learn how to use) a text editor. (Word, Wordpad, and Notepad will not work.) Popular free text editors which you can safely install and run from within the WSL terminal include: nano, ne, emacs, vim, and jove. (Unfortunately, as of 2017-5-17, graphical unix-friendly text editors such as Atom, VSCode, Notepad++, and sublime won't work with WSL, and may cause file system corruption. Avoid these editors for now. (\url{https://www.reddit.com/r/bashonubuntuonwindows/comments/6bu1d1/since_we_shouldnt_edit_files_stored_in_wsl_with/})
-%\pagebreak
+\pagebreak
\section{Quick reference \textit{(skip on first reading)}}
\section*{
@@ -674,7 +707,7 @@ create\_var \{ \textit{variable} \} &
Create a variable specific to this molecule object.
(Typically this is used to create molecule-ID numbers,
for a molecule built from smaller components.
-See section \ref{sec:2beadPeptide}.)
+See section \ref{sec:2beadPolymer}.)
\\
\hline
replace \{ \textit{oldvariable} \textit{newvariable} \} &
@@ -761,7 +794,7 @@ Note: \mbox{\textit{``\$mol''}} is shorthand for \mbox{\textit{``\$mol:.''}})
\$\textit{mol:}... &
The ID number assigned to the molecule to which this object belongs
(if applicable).
-See sections \ref{sec:2beadPeptide},
+See sections \ref{sec:2beadPolymer},
\ref{sec:ellipsis_mol},
%\ref{sec:paths},
and appendix \ref{sec:adv_variable_syntax}.
@@ -897,6 +930,21 @@ you want the scaling to occur.
Of omitted, the origin is used.)
\\
\hline
+\begin{tabular}[t]{l}
+ \textit{.quat($a,b,c,d$)} \\
+ \textit{.quat($a,b,c,d,x_0,y_0,z_0$)} \\
+ \textit{.quatT($a,b,c,d$)} \\
+ \textit{.quatT($a,b,c,d,x_0,y_0,z_0$)} \\
+\end{tabular}
+ &
+ Rotate atom coordinates by the rotation corresponding
+ to quaternion $a+b\mathbf{i}+c\mathbf{j}+b\mathbf{k}$
+ (around \mbox{$(x_0,y_0,z_0)$}, if specified)
+ The \textit{.quatT(a,b,c,d)} variant performs the inverse rotation.
+ (Equivalent to \textit{.quat(a,-b,-c,-d)}.)
+ % Otherwise around $(0,0,0)$)
+\\
+\hline
\multicolumn{2}{c} {
\textbf{
\textit{Note:}
@@ -940,7 +988,6 @@ In this example, the first transformation, ``rot()'', is applied to both ``monom
-
\subsection{moltemplate.sh command line arguments:}
\label{sec:args_table}
%\begin{table}
@@ -1055,7 +1102,7 @@ Do \textit{not} check for common LAMMPS/moltemplate syntax errors.
This forces moltemplate.sh to check that there
are valid angle and dihedral interactions defined for every
3 or 4 consecutively bonded atoms in the system
-(defined in "Data Angles By Type'' and ``Data Dihedrals By Type" sections).
+(defined in ``Data Angles By Type'' and ``Data Dihedrals By Type'' sections).
\\
\hline
-vmd &
@@ -1094,10 +1141,16 @@ Invoke VMD after running moltemplate to view the system you have just created.
Normally moltemplate.sh reorders the atoms in each bond, angle, dihedral, and improper interaction before writing them to the DATA file in order to help avoid duplicate interactions between the same atoms if listed in different but equivalent orders. Sometimes this is undesirable. \textit{\textbf{To disable this behavior, set ``file.py'' to ``None''.}} You can also manually choose alternate symmetry rules for unusual force fields. (Such as class2 force fields, dihedral\_style spherical, etc... For an example of the file format for ``file.py'', see the ``nbody\_Impropers.py'' file.)
\\
\hline
+-allow-wildcards &
+Allow the use of ``*'' and ``?'' characters within
+``pair\_coeff'', ``bond\_coeff'', ``angle\_coeff'', ``dihedral\_coeff'',
+and ``improper\_coeff'' commands. (Default)
+\\
+\hline
\end{tabular}
-%\pagebreak
+\pagebreak
@@ -2061,30 +2114,30 @@ within moltemplate is discouraged. See section \ref{sec:wildcard_bug}.)
Objects can be connected together to form larger molecule objects.
These objects can be used to form still larger objects.
As an example, we define a small 2-atom molecule named ``Monomer'',
-and use it to construct a short polymer (``Peptide'').
+and use it to construct a short polymer (``Polymer'').
\begin{figure}[htbp]
\centering
\textbf{a)}
-\includegraphics[height=3cm]{2bead_residue.jpg}
+\includegraphics[height=3cm]{2bead_monomer.jpg}
\quad \quad \quad \quad \quad
\textbf{b)}
-\includegraphics[height=3cm]{2bead_peptide.jpg}
+\includegraphics[height=3cm]{2bead_polymer.jpg}
\newline
\vspace{10 mm}
\newline
\textbf{c)}
-\includegraphics[width=4cm]{2bead_peptides_nopbc_t=0_LR.jpg}
+\includegraphics[width=4cm]{2bead_polymers_nopbc_t=0_LR.jpg}
\textbf{d)}
-\includegraphics[width=4cm]{2bead_peptides_t=100ps_LR.jpg}
+\includegraphics[width=4cm]{2bead_polymers_t=100ps_LR.jpg}
\caption{
-\label{fig:2bead_peptide}
+\label{fig:2bead_polymer}
\textbf{a)-b)}
\textit{Building a complex system from small pieces:}
Construction of a polymer (\textbf{b})
out of smaller (2-atom) subunits (\textbf{a})
using composition and rigid-body transformations.
-Bonds connecting different residues together (blue)
+Bonds connecting different monomer together (blue)
must be declared explicitly,
but angle and dihedral interactions will be generated automatically.
See section \ref{sec:2bead} for details.
@@ -2130,20 +2183,123 @@ Monomer inherits ForceField {
\end{verbatim}
-Soon will use it to construct a polymer (``Peptide'')
+Soon will use it to construct a polymer (``Polymer'')
\textit{Note: The ellipsis notation used here ``\$mol:...''.
warns moltemplate that the ``Monomer'' molecule may be part of a larger
molecule.
(This is explained in more detail in section \ref{sec:ellipsis_mol}.)
+(Note: The meaning of ``inherits ForceField''
+ will be explained below in section \ref{sec:nbody_by_type_intro})
}
-
+
In this example we will define two kinds of molecule objects:
-``Monomer'', and ``Peptide'' (\textit{defined later}).
-It is often convenient to store atom types, masses, and force-field
-parameters in a separate file so that they
-can be shared between these different molecules.
-We do that in the ``forcefield.lt'' file below:
+``Monomer'', and ``Polymer'' (\textit{defined later}).
+\subsubsection*{Building a simple polymer}
+We construct a short polymer by making 7 copies of ``Monomer'',
+rotating and moving each copy:
+\label{sec:2beadPolymer}
+\begin{verbatim}
+# -- file "polymer.lt" --
+
+import "monomer.lt" #(defines "Monomer" and "ForceField")
+
+Polymer inherits ForceField {
+
+ # The next line is optional:
+ create_var {$mol} #(force all monomers to share the same molecule-ID)
+
+ # Now create some monomers
+
+ mon1 = new Monomer #(no need to move the first monomer)
+ mon2 = new Monomer.rot(180.0, 1,0,0).move(3.2,0,0)
+ mon3 = new Monomer.rot(360.0, 1,0,0).move(6.4,0,0)
+ mon4 = new Monomer.rot(540.0, 1,0,0).move(9.6,0,0)
+ mon5 = new Monomer.rot(720.0, 1,0,0).move(12.8,0,0)
+ mon6 = new Monomer.rot(900.0, 1,0,0).move(16.0,0,0)
+ mon7 = new Monomer.rot(1080.0, 1,0,0).move(19.2,0,0)
+
+ # Now, link the monomers together this way:
+ write("Data Bonds") {
+ $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca
+ $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca
+ $bond:backbone3 @bond:Backbone $atom:mon3/ca $atom:mon4/ca
+ $bond:backbone4 @bond:Backbone $atom:mon4/ca $atom:mon5/ca
+ $bond:backbone5 @bond:Backbone $atom:mon5/ca $atom:mon6/ca
+ $bond:backbone6 @bond:Backbone $atom:mon6/ca $atom:mon7/ca
+ }
+}
+\end{verbatim}
+The position and orientation of each copy of ``Monomer''
+is specified after the ``new'' statement.
+Each ``new'' statement is typically followed by a chain of
+move/rotate/scale functions separated by dots, evaluated left-to-right
+(optionally followed by square brackets and then more dots).
+For example, ``mon2'' is a copy of ``Monomer'' which is first rotated
+180 degrees around the X axis (denoted by ``1,0,0''),
+and \textbf{then} moved in the (3.2,0,0) direction.
+(The last three arguments to the ``rot()'' command
+ denote the axis of rotation, which does not have to be normalized.)
+(A list of available coordinate transformations
+is provided in section \ref{sec:xforms_table}.)
+
+\textit{(Note: Although we did not do this here,
+it is sometimes convenient to represent polymers as 1-dimensional arrays.
+See sections \ref{sec:arrays} and \ref{sec:random_arrays} for examples.)}
+
+To bond atoms in different molecules or molecular subunits together, we used
+the write(``Data Bonds'') command to append additional bonds to the system.
+
+%\subsubsection{Sharing atom, bond and angle types}
+%Normally you must separately define the parameters for all of the atoms types,
+%and bond types, angle types etc... in every type of molecule.
+%However different kinds of monomers in a heteropolymer typically will
+%share some common backbone atom types and other properties.
+%You must be careful to indicate which atom and bond types are shared between
+%different monomers by referring them using a ``../'' prefix.
+%(See sections \ref{sec:variable_scope},
+%\ref{sec:paths}, and
+%\ref{sec:butane} for details and examples.)
+%\textit{Note: There is a heteropolymer example in the the
+%``2bead\_heteropolymer/'' directory in the online examples.
+%This example demonstrates how to share backbone atoms, bonds, and angles.
+%You can also define specific angle or dihedral interactions which are
+%specific to the atom types in different monomers.}
+
+
+\subsection{Bonded interactions \textit{by type}}
+\label{sec:nbody_by_type_intro}
+
+In this example we did \textit{not} provide a list of all 3-body
+and 4-body angle forces between bonded atoms in the polymer.
+Moltemplate allows you to manually list all of these interactions
+(using the ``write\_once("Data Angles")'' command
+from section \ref{sec:spce_example},
+\textit{or}
+the ``write\_once("Data Dihedrals")'',
+or ``write\_once("Data Impropers")'' commands).
+However there are usually many of them.
+For this reason, it is often more convenient to provide
+moltemplate with instructions to help it automatically figure out
+which atoms participate in 3-body and 4-body angle interactions,
+and what force field parameters to assign to them.
+We will do that below using the following commands:
+``write\_once("Data Angles By Type")'',
+``write\_once("Data Dihedrals By Type")'', and
+``write\_once("Data Impropers By Type")''
+
+ %Moltemplate can detect consecutively bonded atoms and
+ %determine the forces between them based on atom type (and bond type).
+
+Furthermoree, since many different kinds molecules often share
+the same rules for creating 3-body and 4-body angle interactions,
+it is convenient to organize all of this information
+together into one place (eg an object named ``ForceField'').
+A ``ForceField'' object will typically include many
+``write\_once("Data Angles By Type")''
+commands, as well as force field parameters and related atom type properties.
+We also typically store that information in a separate file
+(eg ``forcefield.lt'', ``oplsaa.lt'', ``gaff2.lt'', ``compass.lt'', etc...).
\begin{verbatim}
# -- file "forcefield.lt" --
@@ -2199,14 +2355,14 @@ ForceField {
angle_coeff @angle:Sidechain 30.00 132
}
+ # 4-body interactions in this example are listed by atomType
# Rules for determining 4-body (dihedral) interactions by atom & bond type:
write_once("Data Dihedrals By Type") {
- # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bnd2 bnd3
+ # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3
@dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:*
@dihedral:RCCR @atom:R @atom:CA @atom:CA @atom:R @bond:* @bond:* @bond:*
}
- # 4-body interactions in this example are listed by atomType
# The forumula used is:
#
# Udihedral(phi) = K * (1 + cos(n*phi - d))
@@ -2229,111 +2385,22 @@ ForceField {
bond_style harmonic
angle_style harmonic
dihedral_style charmm
- pair_style lj/cut/coul/debye 0.1 11.0
- pair_modify mix arithmetic
- dielectric 80.0
- special_bonds lj 0.0 0.0 0.0
- }
-}
-\end{verbatim}
-
-
-
-\subsubsection{Building a simple polymer}
-We construct a short polymer by making 7 copies of ``Monomer'',
-rotating and moving each copy:
-\label{sec:2beadPeptide}
-\begin{verbatim}
-# -- file "peptide.lt" --
-
-import "monomer.lt"
-
-Peptide inherits ForceField {
-
- create_var {$mol} # optional:force all monomers to share the same molecule-ID
- # (The "Data Atoms" in Monomer must use the "$mol:..." notation.)
-
- res1 = new Monomer
- res2 = new Monomer.rot(180.0, 1,0,0).move(3.2,0,0)
- res3 = new Monomer.rot(360.0, 1,0,0).move(6.4,0,0)
- res4 = new Monomer.rot(540.0, 1,0,0).move(9.6,0,0)
- res5 = new Monomer.rot(720.0, 1,0,0).move(12.8,0,0)
- res6 = new Monomer.rot(900.0, 1,0,0).move(16.0,0,0)
- res7 = new Monomer.rot(1080.0, 1,0,0).move(19.2,0,0)
-
- # Now, link the residues together this way:
- write("Data Bonds") {
- $bond:backbone1 @bond:Backbone $atom:res1/ca $atom:res2/ca
- $bond:backbone2 @bond:Backbone $atom:res2/ca $atom:res3/ca
- $bond:backbone3 @bond:Backbone $atom:res3/ca $atom:res4/ca
- $bond:backbone4 @bond:Backbone $atom:res4/ca $atom:res5/ca
- $bond:backbone5 @bond:Backbone $atom:res5/ca $atom:res6/ca
- $bond:backbone6 @bond:Backbone $atom:res6/ca $atom:res7/ca
+ pair_style lj/cut 11.0
}
}
\end{verbatim}
-The position and orientation of each copy of ``Monomer''
-is specified after the ``new'' statement.
-Each ``new'' statement is typically followed by a chain of
-move/rotate/scale functions separated by dots, evaluated left-to-right
-(optionally followed by square brackets and then more dots).
-For example, ``res2'' is a copy of ``Monomer'' which is first rotated
-180 degrees around the X axis (denoted by ``1,0,0''),
-and \textbf{then} moved in the (3.2,0,0) direction.
-(The last three arguments to the ``rot()'' command
- denote the axis of rotation, which does not have to be normalized.)
-(A list of available coordinate transformations
-is provided in section \ref{sec:xforms_table}.)
-
-\textit{(Note: Although we did not do this here,
-it is sometimes convenient to represent polymers as 1-dimensional arrays.
-See sections \ref{sec:arrays} and \ref{sec:random_arrays} for examples.)}
-
-To bond atoms in different molecules or molecular subunits together, we used
-the write(``Data Bonds'') command to append additional bonds to the system.
-
-%\subsubsection{Sharing atom, bond and angle types}
-%Normally you must separately define the parameters for all of the atoms types,
-%and bond types, angle types etc... in every type of molecule.
-%However different kinds of monomers in a heteropolymer typically will
-%share some common backbone atom types and other properties.
-%You must be careful to indicate which atom and bond types are shared between
-%different monomers by referring them using a ``../'' prefix.
-%(See sections \ref{sec:variable_scope},
-%\ref{sec:paths}, and
-%\ref{sec:butane} for details and examples.)
-%\textit{Note: There is a heteropolymer example in the the
-%``2bead\_heteropolymer/'' directory in the online examples.
-%This example demonstrates how to share backbone atoms, bonds, and angles.
-%You can also define specific angle or dihedral interactions which are
-%specific to the atom types in different residues.}
-
-
-\subsection{Bonded interactions \textit{by type}}
-\label{sec:nbody_by_type_intro}
-
-In this example we did \textit{not} provide a list of all 3-body
-and 4-body forces between bonded atoms in the polymer.
-(for example using the ``write\_once("Data Angles")'' command
-from section \ref{sec:spce_example},
-\textit{or}
-the ``write\_once("Data Dihedrals")'',
-or ``write\_once("Data Impropers")'' commands.)
-Instead we provided moltemplate.sh with instructions to help it figure out
-which atoms participate in 3-body and 4-body bonded interactions.
-Moltemplate can detect consecutively bonded atoms and
-determine the forces between them based on atom type.
-(Bond type can also be used as a criteria.)
-We did this in ``forcefield.lt'' using the
-\mbox{``write\_once("Data Angles By Type")''} and
-\mbox{``write\_once("Data Dihedrals By Type")''}
-commands.
-You can also generate improper interactions
-between any 4-atoms bonded together in a T-shaped topology
-using the ``write\_once("Impropers By Type")'' command.
-See appendix \ref{sec:nbody_by_type} for more details.
-\textit{(More general interactions are possible.
- See appendix \ref{sec:nbody_by_type_custom}.)}
+Any molecule that wants to access this information can use the
+``inherits ForceField'' keyword.
+\textit{(...as we did in the ``monomer.lt'' and ``polymer.lt'' files in theexample above.
+ Note: the ``import forcefield'' statement was also necessary because the
+ information is located in a separate file: ``forcefield.lt''.}
+%\textit{(Note: You can also generate \textbf{improper} interactions
+% %between any 4-atoms bonded together in a T-shaped topology
+% the same way, using the ``write\_once("Impropers By Type")'' command.
+% See appendix \ref{sec:nbody_by_type} for more details.
+\textit{You can customize these ``By Type'' rules further
+ by altering the bond topology search rules and atom type symmetry.
+ See appendix \ref{sec:nbody_by_type_custom} for details.)}
%\subsubsection*{\textit{(Advanced)} Order matters when sets overlap}
%Bonded-interactions are generated in the order they appear in the LT file.
@@ -2379,17 +2446,17 @@ with molecules or atoms.
(See sections \ref{sec:coords_intro} and \ref{sec:multidimensional_arrays}.)
Here we show an easier way to create the short polymer
-shown in section \ref{sec:2beadPeptide}.
+shown in section \ref{sec:2beadPolymer}.
You can make 7 copies of the \textit{Monomer} molecule this way:
\begin{verbatim}
- res = new Monomer[7]
+ monomers = new Monomer[7]
\end{verbatim}
This creates 7 new \textit{Monomer} molecules (named
-\mbox{\textit{res[0]}},
-\mbox{\textit{res[1]}},
-\mbox{\textit{res[2]}},
-\mbox{\textit{res[3]}}, ...
-\mbox{\textit{res[6]}}).
+\mbox{\textit{monomers[0]}},
+\mbox{\textit{monomers[1]}},
+\mbox{\textit{monomers[2]}},
+\mbox{\textit{monomers[3]}}, ...
+\mbox{\textit{monomers[6]}}).
Unfortunately, by default, the coordinates of each molecule are identical.
To prevent the atom coordinates from overlapping, you have several choices:
@@ -2398,13 +2465,13 @@ To prevent the atom coordinates from overlapping, you have several choices:
After every square-bracket [] in a new command,
you can specify a list of transformations to apply.
For example, we could have generated atomic coordinates for the
-the short polymer in section \ref{sec:2beadPeptide}
+the short polymer in section \ref{sec:2beadPolymer}
using this command:
\begin{verbatim}
- res = new Monomer [7].rot(180, 1,0,0).move(3.2,0,0)
+ monomers = new Monomer [7].rot(180, 1,0,0).move(3.2,0,0)
\end{verbatim}
This will create 7 molecules.
-The coordinates of the first molecule \textit{res[0]} are will be unmodified.
+The coordinates of the first molecule \textit{monomers[0]} are will be unmodified.
However each successive molecule will have its coordinates cumulatively
modified by the commands ``rot(180, 1,0,0)'' followed by ``move(3.2,0,0)''.
\subsubsection*{optional: initial customizations (preceding [] brackets)}
@@ -2413,7 +2480,7 @@ You can also make adjustments to the initial coordinates of the molecule
before it is copied, and before any of the array transformations are applied.
For example:
\begin{verbatim}
- res = new Monomer.scale(1.5) [7].rot(180, 1,0,0).move(3.2,0,0)
+ monomers = new Monomer.scale(1.5) [7].rot(180, 1,0,0).move(3.2,0,0)
\end{verbatim}
In this example, the ``scale(1.5)'' transformation is applied once to
enlarge every \textit{Monomer} object initially.
@@ -2426,17 +2493,17 @@ are applied to build the polymer
Alternately you apply transformations to a molecule
after they have been created (even if they are part of an array).
\begin{verbatim}
- res = new Monomer [7]
+ monomers = new Monomer [7]
# Again, the first line creates the molecules named
- # "res[0]", "res[1]", "res[2]", "res[3]", ... "res[6]".
+ # "monomers[0]", "monomers[1]", "monomers[2]", ... "monomers[6]".
# The following lines move them into position.
- res[1].rot(180.0, 1,0,0).move(3.2,0,0)
- res[2].rot(360.0, 1,0,0).move(6.4,0,0)
- res[3].rot(540.0, 1,0,0).move(9.6,0,0)
- res[4].rot(720.0, 1,0,0).move(12.8,0,0)
- res[5].rot(900.0, 1,0,0).move(16.0,0,0)
- res[6].rot(1080.0, 1,0,0).move(19.2,0,0)
+ monomers[1].rot(180.0, 1,0,0).move(3.2,0,0)
+ monomers[2].rot(360.0, 1,0,0).move(6.4,0,0)
+ monomers[3].rot(540.0, 1,0,0).move(9.6,0,0)
+ monomers[4].rot(720.0, 1,0,0).move(12.8,0,0)
+ monomers[5].rot(900.0, 1,0,0).move(16.0,0,0)
+ monomers[6].rot(1080.0, 1,0,0).move(19.2,0,0)
\end{verbatim}
\subsection{Transformation order (general case)}
@@ -2454,13 +2521,13 @@ copy of the molecule multiple times.
XFORMS2 will be applied $i$ times.)
Finally after all the molecules have been created, the list
of transformations in XFORMS3 will be applied.
-For example, to create a ring of 10 peptides of radius 30.0,
+For example, to create a ring of 10 polymers of radius 30.0,
centered at position (0,25,0), use this notation:
\begin{verbatim}
-peptide_ring = new Peptide.move(0,30,0) [10].rot(36,1,0,0)
+polymer_ring = new Polymer.move(0,30,0) [10].rot(36,1,0,0)
# After creating it, we can move the entire ring
# (These commands are applied last.)
-peptide_ring[*].move(0,25,0)
+polymer_ring[*].move(0,25,0)
\end{verbatim}
@@ -2618,19 +2685,19 @@ commands appearing later (following ``[50]'') are carried out.
\label{sec:array_wildcards_intro}
You can move the entire array of molecules using ``[*]'' notation:
\begin{verbatim}
- res[*].move(0,0,40)
+ monomers[*].move(0,0,40)
\end{verbatim}
-(Note that ``res.move(0,0,40)'' does not work.
+(Note that ``monomers.move(0,0,40)'' does not work.
You must include the ``[*]''.)
-You can also use range limits to move only some of the residues:
+You can also use range limits to move only some of the monomers:
\begin{verbatim}
- res[2-4].move(0,0,40)
+ monomers[2-4].move(0,0,40)
\end{verbatim}
-This will move only the third, fourth, and fifth residues.
+This will move only the third, fourth, and fifth monomers.
If you are more familiar with python's slice notation, you can
accomplish the same thing using:
\begin{verbatim}
- res[2:5].move(0,0,40)
+ monomers[2:5].move(0,0,40)
\end{verbatim}
(In this case, the second integer (eg ``5'') is interpreted as a
strict upper bound.)
@@ -2678,10 +2745,10 @@ You can build multidimensional arrays using slice notation as well, for example
The same techniques work with multidimensional arrays.
Coordinate transformations can be applied to each layer
in a multi-dimensional array.
-For example, to create a cubic lattice of 3x3x3 peptides:
+For example, to create a cubic lattice of 3x3x3 polymers:
you would use this syntax:
\begin{verbatim}
-molecules = new Peptide [3].move(30.0, 0, 0)
+molecules = new Polymer [3].move(30.0, 0, 0)
[3].move(0, 30.0, 0)
[3].move(0, 0, 30.0)
\end{verbatim}
@@ -2689,14 +2756,14 @@ molecules = new Peptide [3].move(30.0, 0, 0)
with cylindrical, helical, conical, or toroidal symmetry.)
\subsection{Customizing individual rows, columns, or layers}
-Similarly, you can customize the position of individual peptides,
+Similarly, you can customize the position of individual polymers,
or layers or columns using the methods above:
\begin{verbatim}
molecules[1][*][*].move(0,20,0)
molecules[*][1][*].move(0,0,20)
molecules[*][*][1].move(20,0,0)
\end{verbatim}
-See figure \ref{fig:2bead_peptide}c)
+See figure \ref{fig:2bead_polymer}c)
\textit{(You can also use slice notation,
eg ``molecules[1][0-2][0-1].move(20,0,0)'')}
@@ -2858,48 +2925,57 @@ And all of this can be done from anywhere else in the LT file.
%\textit{(The notation in section \ref{sec:paths} explains
% how to navigate the object hierarchy.)}
-For example, suppose we used the ``Peptide'' molecule we defined above
-to create a larger, more complex ``Dimer'' molecule.
+For example, suppose we used the ``Polymer'' molecule we defined above
+to create a larger, more complicated ``MolecularComplex'' molecule.
\begin{verbatim}
-Dimer {
- peptides[0] = new Peptide
- peptides[1] = new Peptide.rot(180,1,0,0).move(0, 12.4, 0)
+MolecularComplex {
+ polymers[0] = new Polymer
+ polymers[1] = new Polymer.rot(180,1,0,0).move(0, 12.4, 0)
}
-dimer = new Dimer
+mol_complex = new MolecularComplex
\end{verbatim}
-The \textit{Dimer} molecule is shown in figure \ref{fig:dimers}a).
-\textit{Optional: If you want all the atoms in a ``Dimer'' to share the same molecule-ID,
-then define ``Dimer'' this way:}
+The \textit{MolecularComplex} molecule is shown in figure \ref{fig:mol_complex}a).
+\textit{Optional: If you want all the atoms in a ``MolecularComplex'' to share the same molecule-ID,
+then define ``MolecularComplex'' this way:}
\begin{verbatim}
-Dimer inherits ForceField {
+MolecularComplex inherits ForceField {
create_var { $mol }
- peptides[0] = new Peptide
- peptides[1] = new Peptide.rot(180,1,0,0).move(0, 12.4, 0)
+ polymers[0] = new Polymer
+ polymers[1] = new Polymer.rot(180,1,0,0).move(0, 12.4, 0)
}
\end{verbatim}
\textit{For this to work, you must also delete the
\mbox{\textit{``create\_var \{\$mol:.\}''}} line from
- the definition of the Peptide molecule. See section \ref{sec:2bead}.}
+ the definition of the Polymer molecule. See section \ref{sec:2bead}.}
-We can subsquently customize the position of the 3rd residue
-of the second peptide this way:
+We can subsquently customize the position of the 3rd monomer (``monomers[2]'')
+of the second polymer (``polymers[1]''), this way:
\begin{verbatim}
-dimer/peptides[1]/res[2].move(0,0.2,0.6)
+mol_complex/polymers[1]/monomers[2].move(0,0.2,0.6)
\end{verbatim}
-This does not effect the position of \textit{res[2]} in \textit{peptides[0]}.
-(or in any other \textit{``Peptide''} or \textit{``Dimer''} molecule.)
-If you want to move both residues, you could use a wildcard character ``*''
+This does not effect the position of
+\textit{monomers[2]} in \textit{polymers[0]}.
+(or in any other \textit{``Polymer''} or
+\textit{``MolecularComplex''} molecule.)
+If you want to do the same thing for both polymers,
+you could use a wildcard character ``*''
+\begin{verbatim}
+mol_complex/polymers[*]/res[2].move(0,0.2,0.6)
+\end{verbatim}
+If you want to move both polymers, you can use:
\begin{verbatim}
-dimer/peptides[*]/res[2].move(0,0.2,0.6)
+mol_complex/polymers[*].move(0,0.2,0.6)
\end{verbatim}
-(You can also use ranged (slice) notation, such as ``peptides[0-1]'',
- as an alternative to ``peptides[*]''.
+you could use a wildcard character ``*''
+(You can also use ranged (slice) notation, such as ``polymers[0-1]'',
+ as an alternative to ``polymers[*]''.
See section \ref{sec:array_wildcards_intro}.
-To make changes that apply to every subsequently created \textit{``Peptide''} or
-\textit{``Dimer''} molecule, see section \ref{sec:molecule_customization}.)
+To make changes that apply to every subsequently created \textit{``Polymer''}
+or \textit{``MolecularComplex''} molecule,
+see section \ref{sec:molecule_customization}.)
\subsection{Customizing individual atom locations}
@@ -2907,10 +2983,10 @@ To make changes that apply to every subsequently created \textit{``Peptide''} or
The ``move'' or ``rot'' commands can not be used to control the positions
of \textit{individual atoms}.
Instead simply overwrite their coordinates this way:
-%$atom:dimer/peptides[0]/res[2]/CA $mol:dimer/peptides[1] @atom:R 0 6.4 8.0 0
+%$atom:mol_complex/polymers[0]/res[2]/CA $mol:mol_complex/polymers[1] @atom:R 0 6.4 8.0 0
\begin{verbatim}
write("Data Atoms") {
- $atom:dimer/peptides[0]/res[2]/ca $mol:... @atom:R 0 6.4 8.2 0.6
+ $atom:mol_complex/polymers[0]/res[2]/ca $mol:... @atom:R 0 6.4 8.2 0.6
}
\end{verbatim}
@@ -2918,8 +2994,8 @@ write("Data Atoms") {
\label{sec:adding_atoms_bonds}
Adding additional bonds within a molecule can be accomplished
by writing additional lines of text to the ``Data Bonds'' section.
-(This is what we did when we added bonds between residues to create a polymer
- in section \ref{sec:2beadPeptide}.)
+(This is what we did when we added bonds between monomers to create a polymer
+ in section \ref{sec:2beadPolymer}.)
Again, bonds and atom names must be referred to by their \textit{full} names.
Bonds and bonded interactions can be deleted using the ``delete'' command.
(See section \ref{sec:delete}.)
@@ -2931,18 +3007,18 @@ Bonds and bonded interactions can be deleted using the ``delete'' command.
\subsubsection{Deleting molecules or molecular subunits}
Molecules can be further customized by deleting
individual atoms, bonds, bonded-interactions, and entire subunits.
-We can \textbf{delete} the 3rd residue of the second peptide,
+We can \textbf{delete} the 3rd monomer of the second polymer,
use the ``delete'' command:
\begin{verbatim}
-delete dimer/peptides[1]/res[2]
+delete mol_complex/polymers[1]/res[2]
\end{verbatim}
\subsubsection{Deleting atoms, bonds, angles, dihedrals, and impropers}
\label{sec:delete_atoms_bonds}
Individual atoms or bonds can be deleted in a similar way:
\begin{verbatim}
-delete dimer/peptides[1]/res[3]/ca #<-- deletes the "ca" atom
-delete dimer/peptides[1]/res[4]/cr #<-- deletes the "cr" bond
+delete mol_complex/polymers[1]/res[3]/ca #<-- deletes the "ca" atom
+delete mol_complex/polymers[1]/res[4]/cr #<-- deletes the "cr" bond
\end{verbatim}
Whenever an atom or a molecule is deleted, the bonds, angles, dihedrals,
and improper interactions involving those atoms are deleted as well.
@@ -2961,10 +3037,10 @@ generated by moltemplate are removed as well.
are not removed. These need to be deleted manually.)
Multiple molecules can moved or deleted in a single command. For example,
-the following command deletes the third, fourth, and fifth residues from
-both peptides[0] and peptides[1]:
+the following command deletes the third, fourth, and fifth monomers from
+both polymers[0] and polymers[1]:
\begin{verbatim}
-delete dimer/peptides[*]/res[2-4]
+delete mol_complex/polymers[*]/res[2-4]
\end{verbatim}
See section \ref{sec:array_wildcards_intro} for an
explanation of ranged (``[2-4]'') array notation,
@@ -3001,13 +3077,13 @@ to make sure they look reasonable.
%By default, this transformations is applied relative
%to the coordinate system in which the command was given.
%In other words, this command will move the third
- %residue of peptides[1] in the +Y direction
+ %monomer of polymers[1] in the +Y direction
%regardless of the direction that the molecule ``res[2]'' is facing.
%Alternately, if we want to apply this transformation
- %in peptides[1]'s local coordinate system,
- %we would use the context(peptides[1]) command:
+ %in polymers[1]'s local coordinate system,
+ %we would use the context(polymers[1]) command:
%\begin{verbatim}
- %dimer2/peptides[1]/res[2].context(peptides[1]).move(0,1,0)
+ %mol_complex/polymers[1]/res[2].context(polymers[1]).move(0,1,0)
%\end{verbatim}
@@ -3032,14 +3108,14 @@ to make sure they look reasonable.
You can create modified versions of existing molecule \textit{types},
without having to redefine the entire molecule. For example:
\begin{verbatim}
-Dimer0 = Dimer.move(-9.6,-6.2, 0).scale(0.3125)
+MolecularComplex0 = MolecularComplex.move(-9.6,-6.2, 0).scale(0.3125)
\end{verbatim}
or equivalently:
\begin{verbatim}
-Dimer0 = Dimer
-Dimer0.move(-9.6,-6.2, 0).scale(0.3125)
+MolecularComplex0 = MolecularComplex
+MolecularComplex0.move(-9.6,-6.2, 0).scale(0.3125)
\end{verbatim}
-This creates a new type of molecule named ``Dimer0'' whose
+This creates a new type of molecule named ``MolecularComplex0'' whose
coordinates have been centered and rescaled.
(Note that the ``scale()'' command only effects the atomic coordinates.
(You will have to override earlier force field settings,
@@ -3047,11 +3123,11 @@ such as atomic radii and bond-lengths in order for this to work properly.)
If we want to make additional customizations
(such as adding atoms, bonds, or molecular subunits), we could use this syntax:
\begin{verbatim}
-Dimer0 = Dimer
+MolecularComplex0 = MolecularComplex
-# Add some new atoms connecting the two peptides in the dimer
+# Add some new atoms connecting the two polymers in the mol_complex
-Dimer0 inherits ForceField {
+MolecularComplex0 inherits ForceField {
write("Data Atoms") {
$atom:t1 $mol:. @atom:CA 0.0 23.0 0.0 0.0
$atom:t2 $mol:. @atom:CA 0.0 24.7 4.0 0.0
@@ -3059,36 +3135,36 @@ Dimer0 inherits ForceField {
$atom:t4 $mol:. @atom:CA 0.0 23.0 12.4 0.0
}
write("Data Bonds") {
- $bond:b1 @bond:Backbone $atom:peptides[0]/res7/CA $atom:t1
+ $bond:b1 @bond:Backbone $atom:polymers[0]/res7/CA $atom:t1
$bond:b2 @bond:Backbone $atom:t1 $atom:t2
$bond:b3 @bond:Backbone $atom:t2 $atom:t3
$bond:b4 @bond:Backbone $atom:t3 $atom:t4
- $bond:b5 @bond:Backbone $atom:t4 $atom:peptides[1]/res7/ca
+ $bond:b5 @bond:Backbone $atom:t4 $atom:polymers[1]/res7/ca
}
}
-# Center and rescale the atoms in all "Dimer0"
-Dimer0.move(-9.6,-6.2, 0).scale(0.3125)
+# Center and rescale the atoms in all "MolecularComplex0"
+MolecularComplex0.move(-9.6,-6.2, 0).scale(0.3125)
\end{verbatim}
-The result of these modifications is shown in figure \ref{fig:dimers}b).
+The result of these modifications is shown in figure \ref{fig:mol_complex}b).
\begin{figure}[htbp]
\centering
\textbf{a)}
-\includegraphics[height=3cm]{dimer_LR.jpg}
+\includegraphics[height=3cm]{mol_complex_LR.jpg}
\hspace{1cm}
\textbf{b)}
-\includegraphics[height=3cm]{dimer+dimer0_transparent_LR.jpg}
+\includegraphics[height=3cm]{mol_complex+mol_complex0_transparent_LR.jpg}
%\newline
%\vspace{10 mm}
%\newline
\caption{
-\label{fig:dimers}
+\label{fig:mol_complex}
\textbf{a)}
-The ``Dimer'' molecule. This is a contrived example consisting of
-two ``Peptides''. See section \ref{sec:2beadPeptide}
+The ``MolecularComplex'' molecule. This is a contrived example consisting of
+two ``Polymers''. See section \ref{sec:2beadPolymer}
\textbf{b)}
-A customized version of the ``Dimer'' molecule.
-(The original ``Dimer'' is shown faded in the background for comparison.)
+A customized version of the ``MolecularComplex'' molecule.
+(The original ``MolecularComplex'' is shown faded in the background for comparison.)
}
\end{figure}
@@ -3109,18 +3185,18 @@ an entire molecule type \textbf{after} all of its internal details
\subsubsection*{\textit{(Advanced)} Inheritance}
\label{sec:inheritance_intro}
-The \textit{Dimer0} molecule is a type of \textit{Dimer} molecule.
+The \textit{MolecularComplex0} molecule is a type of \textit{MolecularComplex} molecule.
For those who are familiar with programming,
relationships like this are analogous to the relationship
between parent and child objects in an object-oriented programming language.
%What we have done is equivalent to saying that
- %\textit{Dimer0} inherits from \textit{Dimer}.
+ %\textit{MolecularComplex0} inherits from \textit{MolecularComplex}.
More general kinds of inheritance are supported by moltemplate
and are discussed in section \ref{sec:inheritance}.
\subsubsection*{\textit{(Advanced)} Multiple Inheritance}
If we wanted, we could have created a new molecule type
-(like \textit{``Dimer0''})
+(like \textit{``MolecularComplex0''})
which includes atom types and features from
\textit{multiple} different types of molecules.
Section \ref{sec:inheritance} mentions one way to do this
@@ -3984,10 +4060,8 @@ starting moltemplate and kill the process if it's memory usage exceeds 80\%.
\textbf{3)} Limited support for non-point-like atoms:
-As of 2014-12-09, only the ``full'', ``angle'', ``atomic'', ``charge'',
-and ``molecular'' styles have been tested.
-The ``dipole'' atom style \textit{is} fully supported
-but it has not been tested.
+As of 2017-8-31, only the ``full'', ``angle'', ``atomic'', ``charge'',
+``sphere'', ``dipole'', and ``molecular'' styles have been tested.
Non-point-like atoms like ``ellipsoid'', ``tri'', ``line''
\textit{should} also work with moltemplate.
However these objects
@@ -4027,28 +4101,36 @@ Please let me know if it is not working.
\textbf{6)} Inconsistent support for wildcard characters (``*'' and ``?'')
\label{sec:wildcard_bug}
- As of 2014-1-28,
- the wildcard character ``*''
+ The wildcard character ``*''
is interpreted differently in different parts of an LT file.
Wildcard characters work reliably and are used for \textit{string}
- pattern matching when inside any of the \textit{``By Type''} sections
+ pattern matching when inside
+ ``bond\_coeff'', ``angle\_coeff'', ``dihedral\_coeff'', ``improper\_coeff'',
+ and most ``pair\_coeff'' commands,
+ as well as any of the \textit{``By Type''} sections
in an LT file (such as
\textit{``Data Angles By Type''},
\textit{``Data Dihedrals By Type''}, and
\textit{``Data Impropers By Type''}).
- However these characters are interpreted differently when they appear
- in \textit{pair\_coeff}, \textit{bond\_coeff}, \textit{angle\_coeff}
- \textit{dihedral\_coeff}, and \textit{improper\_coeff} commands
- (and their corresponding \textit{``Coeff''} sections of a data file).
- LAMMPS interprets ``*'' characters appearing in any of the
- \textit{coeff} commands as \textit{numeric} wildcard characters.
+ However these wildcard characters \textit{do not}
+ within pair\_coeff commands that require \textit{more}
+ than 2 atom types as arguments.
+ (such as ``pair\_style hbond/dreiding/lj''.
+ However manybody pair\_styles which use ``pair\_coeff * *''
+ notation work fine.)
+ As of 2017-8-31, wildcard characters (``*'', ``?'') also fail to work inside
+ \textit{``bond\_modify''} commands, and other commands used for running
+ active matter simulations. (Such commands are typically located within the
+ \textit{``write\_once("In Transitions")''} section of an .LT file.)
+ LAMMPS interprets ``*'' characters appearing here as
+ \textit{numeric ranges}, and their behavior depends on the
+ integers which moltemplate assigns to these variables,
+ \textit{not} the \textit{names} of the variables.
+ (See the official documentation for bond\_modify, and bond\_coeff
+ commands to see how ``*'' characters are interpreted.
This can lead to unintended side-effects and is discouraged.
- So please avoid ``*'' characters in any of the
- \textit{``coeff''} commands
- (eg \textit{pair\_coeff, bond\_coeff, angle\_coeff,
- dihedral\_coeff, improper\_coeff}).
- The ``*'' character can be safely used in array brackets, \textit{[*]},
- or in the \textit{``By Type''} sections.
+ The ``*'' character can be safely used in array brackets, \textit{[*]}, or in
+ the varios \textit{``\_coeff''} commands and \textit{``By Type''} sections.
(See section \ref{sec:array_wildcards_intro}
and appendix \ref{sec:nbody_by_type}.)
@@ -4452,7 +4534,7 @@ To specify the atoms in each \textit{representation},
click on the \mbox{\textbf{Selections}} tab.
By default ``all''
atoms are selected, however you can select atoms according to atom
-\textbf{type}, \textbf{index}, \textbf{resid},
+\textbf{type}, \textbf{index}, \textbf{molid},
\textbf{charge}, \textbf{mass}, \textbf{x}, \textbf{y}, \textbf{z}.
This will limit the current display settings to a
subset of the atoms/bonds present in your system.
@@ -4470,7 +4552,7 @@ and
\textit{\textbf{Note:}}
In VMD/topotools,
-the \textbf{type}, \textbf{index}, and \textbf{resid}
+the \textbf{type}, \textbf{index}, and \textbf{molid}
properties of each atom correspond
to the \textit{@atom}, \textit{\$atom}, and \textit{\$mol}
variables for each atom in moltemplate.
@@ -4745,7 +4827,7 @@ Keep in mind, that in this example, this could cause other atom-types
(for example ``@atom:SPCE/H'') to be assigned to overlapping numbers.
%For this reason, the ``-b'' flag is usually used only for
%custom user-defined variable categories
- %(such as the ``\$resid'' counter example described
+ %(such as the ``\$monomerid'' counter example described
%in section \ref{sec:custom_categories}).
@@ -4839,35 +4921,35 @@ By default variables in a given category are always assigned
to unique integers.
This can be overridden using the ``category'' command.
For example, you might have a variable that keeps track of
-the position index of each residue in each protein chain.
-The first residue in a protein (N-terminus) is assigned ``1'',
-the second residue, ``2'', etc,
-\textit{regardless} of the number of protein chains in your system.
+the monomer in every polymer.
+The first monomer in a polymer is assigned ``1'',
+the second monomer, ``2'', etc,
+\textit{regardless} of the number of polymer in your system.
-To do this, we can create a new variable category named ``resid'' which
-is defined within the scope of each instance of the ``Protein'' molecule:
+To do this, we can create a new variable category named ``monomerid'' which
+is defined within the scope of each instance of the ``Polymer'' molecule:
\begin{verbatim}
-Residue {
+Monomer {
write("Data Atoms") {
- $atom:ca @atom:CA $resid:. 0.0 0.0 0.0 0.0
- $atom:cb @atom:CB $resid:. 0.0 1.53 0.0 0.0
+ $atom:ca @atom:CA $monomerid:. 0.0 0.0 0.0 0.0
+ $atom:cb @atom:CB $monomerid:. 0.0 1.53 0.0 0.0
}
}
-Protein {
- category $resid(1,1)
- residues = Residue[100]
+Polymer {
+ category $monomerid(1,1)
+ monomers = Monomer[100]
}
-proteins = Protein[10]
+polymers = Polymer[10]
\end{verbatim}
-In this example, there are 10 proteins containing 100 residues each.
-The ``\$resid'' counters will be replaced with integers in the range
+In this example, there are 10 polymers containing 100 monomers each.
+The ``\$monomerid'' counters will be replaced with integers in the range
$1\ldots 100$,
(not $1\ldots 1000$, as you might expect).
-Because the ``\$resid'' counter is local to the
+Because the ``\$monomerid'' counter is local to the
protein it is defined within,
-``\$resid'' variables in other proteins do not share the same counter,
+``\$monomerid'' variables in other proteins do not share the same counter,
and can overlap.
\subsection{Counting order}
@@ -5446,10 +5528,10 @@ However the \textit{\textbf{cpath}} can be specified
explicitly, as in this example: ``\$/atom:''
(``/'' denotes explicitly that the counter has global scope).
Another example with an explicit \textit{\textbf{cpath}} is
-the custom local counter variable named ``\$/proteins[5]/resid:.''
+the custom local counter variable named ``\$/proteins[5]/monomerid:.''
(See section \ref{sec:cpath_simple}.)
In this example, the \textit{\textbf{cpath}} is ``\$/proteins[5]'', the
-\textit{\textbf{catname}} is ``resid'',
+\textit{\textbf{catname}} is ``monomerid'',
and the \textit{\textbf{lpath}} is ``.''.
(In section
\ref{sec:cpath_simple},
@@ -5488,7 +5570,7 @@ then it is equivalent to: \$\textit{\textbf{catname}}:\textit{\textbf{lpath}}.
Again, in these cases, \textit{\textbf{lpath}} is a path which is relative to the object
in which the variable was referenced.
-If \$\textit{\textbf{lpath}} is omitted, then this is equivalent to \$\textit{\textbf{catname}}:. In other words, the the leaf node is the current node, ``.''. (This syntax is often used to count keep track of molecule ID numbers. You can use the counter variable ``\$mol'' to keep track of the current molecule id number, because it counts the molecular objects in which this variable was defined. In this case the name of the category is ``mol''. As in most examples, the category object, \textit{\textbf{cpath}}, is not specified. This means the category object is automatically global. A global category object means that every molecule object is given a unique ID number which is unique for the entire system, not just unique within some local molecule. As a counter-example, consider amino acid residue counters. Each amino acid in a protein can be assigned a residue ID number which identifies it within a single protein chain. However because their category was defined locally at the protein level, these residue ID numbers are not global, and are not uniquely defined if there are multiple protein chains present.)
+If \$\textit{\textbf{lpath}} is omitted, then this is equivalent to \$\textit{\textbf{catname}}:. In other words, the the leaf node is the current node, ``.''. (This syntax is often used to count keep track of molecule ID numbers. You can use the counter variable ``\$mol'' to keep track of the current molecule id number, because it counts the molecular objects in which this variable was defined. In this case the name of the category is ``mol''. As in most examples, the category object, \textit{\textbf{cpath}}, is not specified. This means the category object is automatically global. A global category object means that every molecule object is given a unique ID number which is unique for the entire system, not just unique within some local molecule. As a counter-example, consider amino acid residue counters. Each amino acid in a protein can be assigned a residue ID number which identifies it within a single protein chain. However because their category was defined locally at the protein level, these residue ID numbers are not global, and are not uniquely defined if there are multiple protein chains present.) (See section \ref{sec:cpath_simple} for details.)
diff --git a/tools/moltemplate/doc/utils/docs_genpoly_lt.txt b/tools/moltemplate/doc/utils/docs_genpoly_lt.txt
index dbc751176da0a1eb5b3c82f713d0c7b169d03766..31a0359b6d4275da89a4bbff6189b8076d95fd36 100644
--- a/tools/moltemplate/doc/utils/docs_genpoly_lt.txt
+++ b/tools/moltemplate/doc/utils/docs_genpoly_lt.txt
@@ -13,22 +13,22 @@ Explanation:
Usage:
- genpoly_lt.py \\
- [-bond btype a1 a2] \\
- [-helix deltaphi] \\
- [-axis x,y,z] \\
- [-circular yes/no/connected] \\
+ genpoly_lt.py \
+ [-bond btype a1 a2] \
+ [-helix deltaphi] \
+ [-axis x,y,z] \
+ [-circular yes/no/connected] \
[-dir-indices ia ib] \
- [-angle atype a1 a2 a3 i1 i2 i3] \\
- [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \\
- [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \\
- [-monomer-name mname] \\
- [-sequence sequence.txt] \\
- [-polymer-name pname] \\
- [-inherits ForceFieldObject] \\
- [-header "import \"monomer.lt\""] \\
- [-cuts cuts.txt] \\
- [-box paddingX,paddingY,paddingZ] \\
+ [-angle atype a1 a2 a3 i1 i2 i3] \
+ [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \
+ [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \
+ [-monomer-name mname] \
+ [-sequence sequence.txt] \
+ [-polymer-name pname] \
+ [-inherits ForceFieldObject] \
+ [-header "import monomer.lt"] \
+ [-cuts cuts.txt] \
+ [-box paddingX,paddingY,paddingZ] \
< coords.raw > polymer.lt
Arguments (optional):
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt
index 05c55482d3b39477ee65e0b531e5e4c3a20e8c99..8d736e72b344a5c0500bd01b9dd95b5a43e61dfc 100644
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt
@@ -20,18 +20,18 @@ Benzene inherits GAFF {
# atomID molID atomType charge X Y Z
write('Data Atoms') {
- $atom:C1 $mol @atom:ca -0.115 5.274 1.999 -8.568
- $atom:C2 $mol @atom:ca -0.115 6.627 2.018 -8.209
- $atom:C3 $mol @atom:ca -0.115 7.366 0.829 -8.202
- $atom:C4 $mol @atom:ca -0.115 6.752 -0.379 -8.554
- $atom:C5 $mol @atom:ca -0.115 5.399 -0.398 -8.912
- $atom:C6 $mol @atom:ca -0.115 4.660 0.791 -8.919
- $atom:H11 $mol @atom:ha 0.115 4.704 2.916 -8.573
- $atom:H21 $mol @atom:ha 0.115 7.101 2.950 -7.938
- $atom:H31 $mol @atom:ha 0.115 8.410 0.844 -7.926
- $atom:H41 $mol @atom:ha 0.115 7.322 -1.296 -8.548
- $atom:H51 $mol @atom:ha 0.115 4.925 -1.330 -9.183
- $atom:H61 $mol @atom:ha 0.115 3.616 0.776 -9.196
+ $atom:C1 $mol @atom:ca -0.115 -0.739 1.189 -0.00733
+ $atom:C2 $mol @atom:ca -0.115 0.614 1.208 0.35167
+ $atom:C3 $mol @atom:ca -0.115 1.353 0.019 0.35867
+ $atom:C4 $mol @atom:ca -0.115 0.739 -1.189 0.00667
+ $atom:C5 $mol @atom:ca -0.115 -0.614 -1.208 -0.35133
+ $atom:C6 $mol @atom:ca -0.115 -1.353 -0.019 -0.35833
+ $atom:H11 $mol @atom:ha 0.115 -1.309 2.106 -0.01233
+ $atom:H21 $mol @atom:ha 0.115 1.088 2.14 0.62267
+ $atom:H31 $mol @atom:ha 0.115 2.397 0.034 0.63467
+ $atom:H41 $mol @atom:ha 0.115 1.309 -2.106 0.01267
+ $atom:H51 $mol @atom:ha 0.115 -1.088 -2.14 -0.62233
+ $atom:H61 $mol @atom:ha 0.115 -2.397 -0.034 -0.63533
}
write('Data Bond List') {
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt
index a3e3ed620ec8b32fb6da484368dc3fc299bad6de..b39d8901ad7317dc16a3afbd97ce23b0156c3593 100644
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt
+++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt
@@ -60,8 +60,8 @@ d) Try entering these commands:
It can help to shift the location of the periodic boundary box
To shift the box in the y direction (for example) do this:
- pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
- pbc box -shiftcenterrel {0.0 0.15 0.0}
+ pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05}
+ pbc box -shiftcenterrel {-0.05 -0.05 -0.05}
Distances are measured in units of box-length fractions, not Angstroms.
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..b9ff053fcb48e18052a81039fb4a3a8ab65cb1a2
Binary files /dev/null and b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg differ
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg
deleted file mode 100644
index 00c82d3d9f5f13a5dd36eaee35d982557be2b1b1..0000000000000000000000000000000000000000
Binary files a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg and /dev/null differ
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..65949a4684b3102a625d628e8760884493029781
Binary files /dev/null and b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg differ
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
index 008391688eb5b9f4f588140423e2849aa153c289..25f58dfde8d4f81b6c94f8b567b0f29a2d4662f1 100644
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
@@ -15,19 +15,20 @@ import "gaff.lt"
Benzene inherits GAFF {
+ # atomID molID atomType charge X Y Z
write('Data Atoms') {
- $atom:C1 $mol @atom:ca 0.115 5.274 1.999 -8.568
- $atom:C2 $mol @atom:ca 0.115 6.627 2.018 -8.209
- $atom:C3 $mol @atom:ca 0.115 7.366 0.829 -8.202
- $atom:C4 $mol @atom:ca 0.115 6.752 -0.379 -8.554
- $atom:C5 $mol @atom:ca 0.115 5.399 -0.398 -8.912
- $atom:C6 $mol @atom:ca 0.115 4.660 0.791 -8.919
- $atom:H11 $mol @atom:ha -0.115 4.704 2.916 -8.573
- $atom:H21 $mol @atom:ha -0.115 7.101 2.950 -7.938
- $atom:H31 $mol @atom:ha -0.115 8.410 0.844 -7.926
- $atom:H41 $mol @atom:ha -0.115 7.322 -1.296 -8.548
- $atom:H51 $mol @atom:ha -0.115 4.925 -1.330 -9.183
- $atom:H61 $mol @atom:ha -0.115 3.616 0.776 -9.196
+ $atom:C1 $mol @atom:ca -0.115 -0.739 1.189 -0.00733
+ $atom:C2 $mol @atom:ca -0.115 0.614 1.208 0.35167
+ $atom:C3 $mol @atom:ca -0.115 1.353 0.019 0.35867
+ $atom:C4 $mol @atom:ca -0.115 0.739 -1.189 0.00667
+ $atom:C5 $mol @atom:ca -0.115 -0.614 -1.208 -0.35133
+ $atom:C6 $mol @atom:ca -0.115 -1.353 -0.019 -0.35833
+ $atom:H11 $mol @atom:ha 0.115 -1.309 2.106 -0.01233
+ $atom:H21 $mol @atom:ha 0.115 1.088 2.14 0.62267
+ $atom:H31 $mol @atom:ha 0.115 2.397 0.034 0.63467
+ $atom:H41 $mol @atom:ha 0.115 1.309 -2.106 0.01267
+ $atom:H51 $mol @atom:ha 0.115 -1.088 -2.14 -0.62233
+ $atom:H61 $mol @atom:ha 0.115 -2.397 -0.034 -0.63533
}
write('Data Bond List') {
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt
index f9984a1bb8d4bea7595a2d4f939f9b9f6eeef72e..994b66b2cd21fa5dbcd4bd9df9b5f1ae3eae80c9 100644
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt
@@ -4,26 +4,25 @@ import "benzene.lt" # <- defines the "Benzene" molecule type.
# Periodic boundary conditions:
write_once("Data Boundary") {
- 0.0 80.00 xlo xhi
- 0.0 80.00 ylo yhi
- 0.0 80.00 zlo zhi
+ 0.0 48.00 xlo xhi
+ 0.0 48.00 ylo yhi
+ 0.0 48.00 zlo zhi
}
-# Create 1000 ethylenes and 500 benzenes
+# Create 216 ethylenes and 108 benzenes
-ethylenes = new Ethylene[10].move(8.0, 0, 0)
- [10].move(0, 8.0, 0)
- [10].move(0, 0, 8.0)
+ethylenes = new Ethylene[6].move(8.0, 0, 0)
+ [6].move(0, 8.0, 0)
+ [6].move(0, 0, 8.0)
-benzenes = new Benzene[10].move(8.0, 0, 0)
- [10].move(0, 8.0, 0)
- [5].move(0, 0, 16.0)
+benzenes = new Benzene[6].move(8.0, 0, 0)
+ [6].move(0, 8.0, 0)
+ [3].move(0, 0, 16.0)
# Now shift the positions of all of the benzene molecules,
# to reduce the chance that they overlap with the ethylene molecules.
benzenes[*][*][*].move(4.0, 4.0, 4.0)
-# Note: There is also an example in the OPLSAA directory which shows how to
-# generate the coordinates using PACKMOL. That allows us to omit all of
-# the coordinates and .move() commands. (This works with AMBER/GAFF too.)
+# Note: There is also an example which shows how to generate the coordinates
+# using PACKMOL. (That allows us to omit the coordinates and .move() commands.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.nvt
index 15283ff82ba9afe695177d33c9f51464a2bf1e05..e06cd825b3984f1dc5d0c81f638dd33adb54f871 100644
--- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.nvt
+++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.nvt
@@ -35,7 +35,7 @@ include system.in.settings
# -- simulation protocol --
-timestep 1.0
+timestep 2.0
dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
thermo 500
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/WARNING.txt
new file mode 100644
index 0000000000000000000000000000000000000000..5b2fcfb4b26130a1b3258f0be4d6a0bf0446446f
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/WARNING.txt
@@ -0,0 +1,38 @@
+# -------- WARNING: --------
+
+This directory contains some examples of all-atom simulations using the COMPASS
+force field.
+
+This software is experimental, and the force-fields and equilbration protocols
+have not been tested carefully by me. There is no gaurantee that simulations
+prepared using moltemplate will reproduce the behavior of other MD codes.
+
+The moltemplate implementation of COMPASS currently relies on the same
+incomplete force-field file that "msi2lmp" uses ("compass_published.frc").
+Unfortunately this means that many force field parameters and some atom types
+(such as sp2-carbons) have not (yet) been publicly released and are not
+available.
+
+Currently I recommend that users should run the "cleanup_moltemplate.sh"
+script after running "moltemplate.sh system.lt". Then manually check that
+the "system.in.settings" and "system.in.charges" files which remain
+make sense. Specifically, you must check that the angle_coeff,
+dihedral_coeff, bond_coeff commands are not full of zeros (in places
+where they should not be zero. This is another consequence of the
+fact that the .FRC files I mentioned above are incomplete.) It's a
+good idea to also check that the charges in the "system.in.charges"
+file seem reasonable (ie. not all zeros). (There is a list of
+warnings at the end of the "compass_published.lt" file. You can check
+to see if any of the bonds in your system are covered by these
+warnings.) Later on hopefully I'll add some automated way to warn
+users when these problems arise, but now you should check for them
+manually.
+
+# -------- REQUEST FOR HELP: --------
+
+If you notice a problem with these examples, please report it.
+Peer-review is the only way to improve this software (or any software).
+Other suggestions are also welcome!
+
+(Contact jewett.aij@gmail.com, 2017-10-03)
+
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..7bf9a484d7412991d2f03e945c70c3f849fb4382
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README.txt
@@ -0,0 +1,37 @@
+This example is a simple simulation of a long alkane chain,
+in a vacuum at room temperature using the COMPASS force field.
+
+1) Create the "system.data", "system.in.init", and "system.in.settings"
+files which LAMMPS will read by running:
+
+moltemplate.sh system.lt
+
+
+2) Run LAMMPS in this order:
+
+lmp_mpi -i run.in.min # minimize the energy (to avoid atom overlap) before...
+lmp_mpi -i run.in.nvt # running the simulation at constant temperature
+
+(The name of the LAMMPS executable, eg "lmp_mpi", may vary.)
+
+---- Details ----
+
+The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains
+use the COMPASS force-field. This means that when we define these molecules,
+we only specify the atom names, bond list, and coordinates.
+We do not have to list the atom charges, angles, dihedrals, or impropers.
+The rules for creating atomic charge and angle topology are contained in
+the "compass_published.lt" file created by step 3) above. The "ch2group.lt",
+"ch3group.lt", and "alkane50.lt" files all refer to "compass_published.lt",
+(as well as the "COMPASS" force-field object which it defines). Excerpt:
+
+import "compass_published.lt"
+CH2 inherits COMPASS { ...
+CH3 inherits COMPASS { ...
+Alkane50 inherits COMPASS { ...
+
+Alternatively, you can manually define a list of angles, dihedrals, and
+improper interactions in these files, instead of asking the force-field
+to generate them for you. You can also specify some of the angles and
+dihedrals explicitly, and let the force-field handle the rest.
+(Many of the examples which come with moltemplate do this.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_remove_irrelevant_info.sh
new file mode 100755
index 0000000000000000000000000000000000000000..5957289da9592f8a25e6796ea16ceb5e7abde043
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_remove_irrelevant_info.sh
@@ -0,0 +1,8 @@
+
+# Note: By default, the system.data and system.in.settings files contain
+# extra information for atoms defined in OPLSAA which you are not using
+# in this simulation.
+# This is harmless, but if you to delete this information from your
+# system.in.settings and system.in.data files, run this script:
+
+cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..94d6de972c4b228f570c2f203a03b08ef46cc024
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_run.sh
@@ -0,0 +1,34 @@
+# --- Running LAMMPS ---
+#
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+# system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+# -- Instructions: --
+# If "lmp_mpi" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_mpi -i run.in.min # minimization
+lmp_mpi -i run.in.nvt # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+# completely separate simulations. The results of the constant pressure
+# simulation might be ignored when beginning the simulation at constant
+# volume. (This is because restart files in LAMMPS don't always work,
+# and I was spending a lot of time trying to convince people it was a
+# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
+# Read the "run.in.nvt" file to find out how to use the "read_restart"
+# command to load the results of the pressure-equilibration simulation,
+# before beginning a constant-volume run.
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_mpi -i run.in.npt
+#mpirun -np 4 lmp_mpi -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_setup.sh
new file mode 100755
index 0000000000000000000000000000000000000000..5cd2142a4128c41eb75945198e3fcdb8cf9e52b3
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_setup.sh
@@ -0,0 +1,34 @@
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+ # run moltemplate
+
+ moltemplate.sh system.lt
+
+ # Optional:
+ # To check for missing angle,dihedral params run moltemplate this way instead:
+ # moltemplate.sh -checkff system.lt
+
+
+ # Moltemplate generates various files with names ending in *.in* and *.data.
+ # Move them to the directory where you plan to run LAMMPS (in this case "../")
+ mv -f system.data system.in* ../
+
+ # Optional:
+ # The "./output_ttree/" directory is full of temporary files generated by
+ # moltemplate. They can be useful for debugging, but are usually thrown away.
+ rm -rf output_ttree/
+
+cd ../
+
+
+
+
+# Optional:
+# Note: The system.data and system.in.settings files contain extra information
+# for atoms defined in OPLSAA which you are not using in this simulation.
+# This is harmless, but if you to delete this information from your
+# system.in.settings and system.in.data files, run this script:
+#
+# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_visualize.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a3e3ed620ec8b32fb6da484368dc3fc299bad6de
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+ topo readlammpsdata system.data full
+ animate write psf system.psf
+
+2)
+
+Later, to Load a trajectory in VMD:
+
+ Start VMD
+ Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+ (Don't close the window yet.)
+ -Browse to select the trajectory file.
+ If necessary, for "file type" select: "LAMMPS Trajectory"
+ Load it.
+
+ ---- A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below. I've been using this
+command in my LAMMPS scripts to create the trajectories:
+
+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers
+so that you can assign a molecule-ID number to each atom. (I think this
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format,
+(other formats like DCD work fine) I just mention dump files
+because these are the files I'm familiar with.
+
+3) ----- Wrap the coordinates to the unit cell
+ (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu Extensions->Tk Console
+d) Try entering these commands:
+
+ pbc wrap -compound res -all
+ pbc box
+
+ ----- Optional ----
+ Sometimes the solvent or membrane obscures the view of the solute.
+ It can help to shift the location of the periodic boundary box
+ To shift the box in the y direction (for example) do this:
+
+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+ pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+ Distances are measured in units of box-length fractions, not Angstroms.
+
+ Alternately if you have a solute whose atoms are all of type 1,
+ then you can also try this to center the box around it:
+
+ pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4)
+ You should check if your periodic boundary conditions are too small.
+ To do that:
+ select Graphics->Representations menu option
+ click on the "Periodic" tab, and
+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so
+ that VMD recognizes the atom types, use something like:
+
+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch2_ry90.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/t=1ns.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/t=1ns.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/alkane50.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/alkane50.lt
new file mode 100644
index 0000000000000000000000000000000000000000..da75694c4536abc41819853c7ef4d0be9f2bd4fa
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/alkane50.lt
@@ -0,0 +1,137 @@
+# This is a simple example showing how to build a long polymer
+# (in this case, an alkane chain). I split the
+# hexadecane molecule into individual CH2 and CH3 monomers.
+# I defined it this way so that you can easily modify
+# it to change the length of the alkane chain.
+
+
+import "ch2group.lt" # load the definition of the "CH2" object
+import "ch3group.lt" # load the definition of the "CH3" object
+
+
+
+Alkane50 inherits COMPASS {
+
+
+ create_var {$mol} # optional:force all monomers to share the same molecule-ID
+
+ # This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps.
+ # Rather than create them one-by-one, I decided to create them all
+ # using a single "new" command. Later, I can modify this array.
+
+ # Create an array of 50 "CH2" objects distributed along the X axis
+
+ monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0)
+
+ # NOTE: the ".rot(180,1,0,0).move(1.2533223,0,0)" means that each
+ # successive monomer is rotated 180 degrees (with respect to the previous
+ # monomer), and then moved 1.2533223 Angstroms down the X axis.
+ # Alternately, if you are reading the coordinates from a file, you don't have
+ # to indicate the position & orientation of each monomer. In that case, use:
+ # monomers = new CH2 [50]
+
+
+ # ---- Now, modify the ends: ---
+ # Delete the CH2 groups at the beginning and end, and replace them with CH3.
+
+ delete monomers[0]
+ delete monomers[49]
+
+ monomers[0] = new CH3
+ monomers[49] = new CH3
+
+ # Move the CH3 groups to the correct location at either end of the chain:
+
+ #monomers[0].move(0,0,0) # <--(this monomer is already in the correct place)
+ monomers[49].rot(180.0,0,0,1).move(61.4127927,0,0) #61.4127927=49*1.2533223
+
+
+ ## NOTE: Alternately, you can define the polymer without deleting the ends:
+ # monomers[0] = new CH3
+ # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0)
+ ## Note: monomers[0] and monomers[1] overlap, so we move 1-48 to make room:
+ # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0) # move many monomers
+ ## Now add the final monomer at the end:
+ # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0)
+ #
+ ## NOTE: Alternately, you can read the coordinates from a file.
+ ## In that case, you can use simpler commands:
+ # monomers[0] = new CH3
+ # monomers[1-48] = new CH2[48]
+ # monomers[49] = new CH3
+
+
+
+ # Now add a list of bonds connecting the carbon atoms together:
+ # (Angles, dihedrals, impropers will be automatically added later.)
+
+ write('Data Bond List') {
+ $bond:b1 $atom:monomers[0]/C $atom:monomers[1]/C
+ $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C
+ $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C
+ $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C
+ $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C
+ $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C
+ $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C
+ $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C
+ $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C
+ $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C
+ $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C
+ $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C
+ $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C
+ $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C
+ $bond:b15 $atom:monomers[14]/C $atom:monomers[15]/C
+ $bond:b16 $atom:monomers[15]/C $atom:monomers[16]/C
+ $bond:b17 $atom:monomers[16]/C $atom:monomers[17]/C
+ $bond:b18 $atom:monomers[17]/C $atom:monomers[18]/C
+ $bond:b19 $atom:monomers[18]/C $atom:monomers[19]/C
+ $bond:b20 $atom:monomers[19]/C $atom:monomers[20]/C
+ $bond:b21 $atom:monomers[20]/C $atom:monomers[21]/C
+ $bond:b22 $atom:monomers[21]/C $atom:monomers[22]/C
+ $bond:b23 $atom:monomers[22]/C $atom:monomers[23]/C
+ $bond:b24 $atom:monomers[23]/C $atom:monomers[24]/C
+ $bond:b25 $atom:monomers[24]/C $atom:monomers[25]/C
+ $bond:b26 $atom:monomers[25]/C $atom:monomers[26]/C
+ $bond:b27 $atom:monomers[26]/C $atom:monomers[27]/C
+ $bond:b28 $atom:monomers[27]/C $atom:monomers[28]/C
+ $bond:b29 $atom:monomers[28]/C $atom:monomers[29]/C
+ $bond:b30 $atom:monomers[29]/C $atom:monomers[30]/C
+ $bond:b31 $atom:monomers[30]/C $atom:monomers[31]/C
+ $bond:b32 $atom:monomers[31]/C $atom:monomers[32]/C
+ $bond:b33 $atom:monomers[32]/C $atom:monomers[33]/C
+ $bond:b34 $atom:monomers[33]/C $atom:monomers[34]/C
+ $bond:b35 $atom:monomers[34]/C $atom:monomers[35]/C
+ $bond:b36 $atom:monomers[35]/C $atom:monomers[36]/C
+ $bond:b37 $atom:monomers[36]/C $atom:monomers[37]/C
+ $bond:b38 $atom:monomers[37]/C $atom:monomers[38]/C
+ $bond:b39 $atom:monomers[38]/C $atom:monomers[39]/C
+ $bond:b40 $atom:monomers[39]/C $atom:monomers[40]/C
+ $bond:b41 $atom:monomers[40]/C $atom:monomers[41]/C
+ $bond:b42 $atom:monomers[41]/C $atom:monomers[42]/C
+ $bond:b43 $atom:monomers[42]/C $atom:monomers[43]/C
+ $bond:b44 $atom:monomers[43]/C $atom:monomers[44]/C
+ $bond:b45 $atom:monomers[44]/C $atom:monomers[45]/C
+ $bond:b46 $atom:monomers[45]/C $atom:monomers[46]/C
+ $bond:b47 $atom:monomers[46]/C $atom:monomers[47]/C
+ $bond:b48 $atom:monomers[47]/C $atom:monomers[48]/C
+ $bond:b49 $atom:monomers[48]/C $atom:monomers[49]/C
+ }
+
+} # Alkane50
+
+
+
+
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754
+# # 0.5*DeltaYc = 0.4431163316030377
+# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046
+# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch2group.lt
new file mode 100644
index 0000000000000000000000000000000000000000..9bf2c82d7d37e4a696ef52546786f5dc0cb2822e
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch2group.lt
@@ -0,0 +1,76 @@
+# This file contains a definition for the "CH2" molecular subunit.
+
+# First, load the COMPASS force field parameters we will need:
+
+import "compass_published.lt" # <-- defines the "COMPASS" force field
+
+# (The "compass_published.lt" file is located in the "force_fields"
+# subdirectory distributed with moltemplate.)
+
+
+# Then define "CH2":
+
+
+CH2 inherits COMPASS {
+
+ # atom-id mol-id atom-type charge x y z
+
+ write("Data Atoms") {
+ $atom:C $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000
+ $atom:H1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431
+ $atom:H2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431
+ }
+
+ write('Data Bond List') {
+ $bond:CH1 $atom:C $atom:H1
+ $bond:CH2 $atom:C $atom:H2
+ }
+
+ # COMMENTS:
+ # 1) Atom type names are defined in "compass_published.lt".
+ # 2) In this example, the atomic charge of an atom is calculated by summing
+ # partial charge contributions from neighboring atoms bonded to this atom.
+ # (according to the rules in "compass_published.lt"). For this reason,
+ # we can ignore the "charge" column in the "Data Atoms" section. Just
+ # leave theses charges as "0.0" for now. Moltemplate will recalculate them.
+ # 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part
+ # of a larger molecule, and (if so) to use the larger parent object's
+ # molecule id number as it's own.
+
+} # CH2
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+# This way, the carbon atom is no longer located at 0,0,0, but the
+# axis of an alkane chain containing this monomer is at 0,0,0.
+# (This makes it more convenient to construct a polymer later.
+# If this is confusing, then simply add 0.4431163 to the Y
+# coordinates in the "Data Atoms" section above.)
+
+CH2.move(0,0.4431163,0)
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754
+# # 0.5*DeltaYc = 0.4431163
+# DeltaZh = Lch*sin(theta/2) # = 0.892431
+# DeltaYh = Lch*cos(theta/2) # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch3group.lt
new file mode 100644
index 0000000000000000000000000000000000000000..e66579bf0b62decb82cd733ac0e514f4937c6251
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch3group.lt
@@ -0,0 +1,78 @@
+# This file contains a definition for the "CH3" molecular subunit.
+
+# First, load the COMPASS force field parameters we will need:
+
+import "compass_published.lt" # <-- defines the "COMPASS" force field
+
+# (The "compass_published.lt" file is located in the "force_fields"
+# subdirectory distributed with moltemplate.)
+
+
+# Then define "CH3":
+
+
+CH3 inherits COMPASS {
+
+ # atom-id mol-id atom-type charge x y z
+
+ write("Data Atoms") {
+ $atom:C $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000
+ $atom:H1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431
+ $atom:H2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431
+ $atom:H3 $mol:... @atom:h1 0.0 -0.892431 -0.631044 0.000000
+ }
+
+ write('Data Bond List') {
+ $bond:CH1 $atom:C $atom:H1
+ $bond:CH2 $atom:C $atom:H2
+ $bond:CH3 $atom:C $atom:H3
+ }
+
+ # COMMENTS:
+ # 1) Atom type names are defined in "compass_published.lt".
+ # 2) In this example, the atomic charge of an atom is calculated by summing
+ # partial charge contributions from neighboring atoms bonded to this atom.
+ # (according to the rules in "compass_published.lt"). For this reason,
+ # we can ignore the "charge" column in the "Data Atoms" section. Just
+ # leave theses charges as "0.0" for now. Moltemplate will recalculate them.
+ # 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part
+ # of a larger molecule, and (if so) to use the larger parent object's
+ # molecule id number as it's own.
+
+} # CH3
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+# This way, the carbon atom is no longer located at 0,0,0, but the
+# axis of an alkane chain containing this monomer is at 0,0,0.
+# (This makes it more convenient to construct a polymer later.
+# If this is confusing, then simply add 0.4431163 to the Y
+# coordinates in the "Data Atoms" section above.)
+
+CH3.move(0,0.4431163,0)
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754
+# # 0.5*DeltaYc = 0.4431163
+# DeltaZh = Lch*sin(theta/2) # = 0.892431
+# DeltaYh = Lch*cos(theta/2) # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/system.lt
new file mode 100644
index 0000000000000000000000000000000000000000..39c8e4f78d1ae87fd29959d9cc691d8fd2579bcd
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/system.lt
@@ -0,0 +1,30 @@
+import "alkane50.lt" # Defines the "Alkane50" molecule
+
+
+polymer = new Alkane50
+
+
+# Specify the size of the world the polymer lives in:
+write_once("Data Boundary") {
+ 0.0 72.0 xlo xhi
+ 0.0 72.0 ylo yhi
+ 0.0 72.0 zlo zhi
+}
+
+
+
+
+
+###############################################################################
+# Note: If you want to create multiple polymers, and/or mix them with other
+# molecules, just add more "new" commands, for example:
+# polymer1 = new Alkane50.move(0,0,10)
+# polymer2 = new Alkane50.move(0,0,20)
+# :
+# ...or use array notation, for example:
+# polymers = new Alkane50[20].move(0,0,10)
+#
+# Note: Multidimensional arrays can be used to fill a planar region or a volume
+# polymers = new Alkane50 [4].move(0, 0, 30.0)
+# [4].move(0, 30.0, 0)
+# [2].move(70.0, 0, 0)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.min b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.min
new file mode 100644
index 0000000000000000000000000000000000000000..5d0bcffd8eccb8f9854b7d39a612f466e63b2871
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.min
@@ -0,0 +1,37 @@
+# PREREQUISITES:
+#
+# You must use moltemplate.sh to create 3 files:
+# system.data system.in.init system.in.settings
+#
+# ------------------------------- Initialization Section --------------------
+
+include "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data "system.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include "system.in.settings"
+include "system.in.charges"
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+
+# Note: The minimization step is not necessary in this example. However
+# in general, it's always a good idea to minimize the system beforehand.
+
+thermo 50
+dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
+minimize 1.0e-4 1.0e-6 100000 400000
+
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012,
+# but they should work also. I prefer "write_data" and "read_data".)
+
+write_data system_after_min.data
+
+
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.nvt
new file mode 100644
index 0000000000000000000000000000000000000000..d5b77423a280b957773ed657fd13706416a7fbe9
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.nvt
@@ -0,0 +1,38 @@
+# PREREQUISITES:
+#
+# 1) You must use moltemplate.sh to create 3 files:
+# system.data system.in.init system.in.settings
+# (Follow the instructions in README_setup.sh,
+# or run the file as a script using ./README_setup.sh)
+# 2) You must minimize the system beforehand by using "run.in.min".
+# This will create the file "system_after_min.data" which this file reads.
+
+# ------------------------------- Initialization Section --------------------
+
+include "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates generated by an earlier simulation
+
+read_data "system_after_min.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include "system.in.settings"
+include "system.in.charges"
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep 1.0
+dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo 500
+#thermo_modify flush yes
+
+run 1000000
+
+write_data system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..7a16faaed75d4bdedfd275e52af0d1a9df6be2df
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README.txt
@@ -0,0 +1,37 @@
+This example is a simple simulation of many short alkane chains (butane) in
+a box near the boiling point at atmospheric pressure.(Please read "WARNING.TXT")
+
+1) Create the "system.data", "system.in.init", and "system.in.settings"
+files which LAMMPS will read by running:
+
+moltemplate.sh system.lt
+
+
+2) Run LAMMPS in this order:
+
+lmp_mpi -i run.in.npt # running the simulation at constant pressure
+lmp_mpi -i run.in.nvt # running the simulation at constant temperature
+
+(The name of the LAMMPS executable, eg "lmp_mpi", may vary.)
+
+---- Details ----
+
+The "Butane" molecule, as well as the "CH2", and "CH3" monomers it contains
+use the COMPASS force-field. This means that when we define these molecules,
+we only specify the atom names, bond list, and coordinates.
+We do not have to list the atom charges, angles, dihedrals, or impropers.
+The rules for creating atomic charge and angle topology are contained in
+the "compass_published.lt" file created by step 3) above. The "ch2group.lt",
+"ch3group.lt", and "butane.lt" files all refer to "compass_published.lt",
+(as well as the "COMPASS" force-field object which it defines). Excerpt:
+
+import "compass_published.lt"
+CH2 inherits COMPASS { ...
+CH3 inherits COMPASS { ...
+Butane inherits COMPASS { ...
+
+Alternatively, you can manually define a list of angles, dihedrals, and
+improper interactions in these files, instead of asking the force-field
+to generate them for you. You can also specify some of the angles and
+dihedrals explicitly, and let the force-field handle the rest.
+(Many of the examples which come with moltemplate do this.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_remove_irrelevant_info.sh
new file mode 100755
index 0000000000000000000000000000000000000000..5957289da9592f8a25e6796ea16ceb5e7abde043
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_remove_irrelevant_info.sh
@@ -0,0 +1,8 @@
+
+# Note: By default, the system.data and system.in.settings files contain
+# extra information for atoms defined in OPLSAA which you are not using
+# in this simulation.
+# This is harmless, but if you to delete this information from your
+# system.in.settings and system.in.data files, run this script:
+
+cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..94d6de972c4b228f570c2f203a03b08ef46cc024
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_run.sh
@@ -0,0 +1,34 @@
+# --- Running LAMMPS ---
+#
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+# system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+# -- Instructions: --
+# If "lmp_mpi" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_mpi -i run.in.min # minimization
+lmp_mpi -i run.in.nvt # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+# completely separate simulations. The results of the constant pressure
+# simulation might be ignored when beginning the simulation at constant
+# volume. (This is because restart files in LAMMPS don't always work,
+# and I was spending a lot of time trying to convince people it was a
+# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
+# Read the "run.in.nvt" file to find out how to use the "read_restart"
+# command to load the results of the pressure-equilibration simulation,
+# before beginning a constant-volume run.
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_mpi -i run.in.npt
+#mpirun -np 4 lmp_mpi -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_setup.sh
new file mode 100755
index 0000000000000000000000000000000000000000..5cd2142a4128c41eb75945198e3fcdb8cf9e52b3
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_setup.sh
@@ -0,0 +1,34 @@
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+ # run moltemplate
+
+ moltemplate.sh system.lt
+
+ # Optional:
+ # To check for missing angle,dihedral params run moltemplate this way instead:
+ # moltemplate.sh -checkff system.lt
+
+
+ # Moltemplate generates various files with names ending in *.in* and *.data.
+ # Move them to the directory where you plan to run LAMMPS (in this case "../")
+ mv -f system.data system.in* ../
+
+ # Optional:
+ # The "./output_ttree/" directory is full of temporary files generated by
+ # moltemplate. They can be useful for debugging, but are usually thrown away.
+ rm -rf output_ttree/
+
+cd ../
+
+
+
+
+# Optional:
+# Note: The system.data and system.in.settings files contain extra information
+# for atoms defined in OPLSAA which you are not using in this simulation.
+# This is harmless, but if you to delete this information from your
+# system.in.settings and system.in.data files, run this script:
+#
+# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_visualize.txt
new file mode 100644
index 0000000000000000000000000000000000000000..3ddb8e60655d7626119779d278da0e497c1fe76e
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+ topo readlammpsdata system.data full
+ animate write psf system.psf
+
+2)
+
+Later, to Load a trajectory in VMD:
+
+ Start VMD
+ Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+ (Don't close the window yet.)
+ -Browse to select the trajectory file.
+ If necessary, for "file type" select: "LAMMPS Trajectory"
+ Load it.
+
+ ---- A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below. I've been using this
+command in my LAMMPS scripts to create the trajectories:
+
+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers
+so that you can assign a molecule-ID number to each atom. (I think this
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format,
+(other formats like DCD work fine) I just mention dump files
+because these are the files I'm familiar with.
+
+3) ----- Wrap the coordinates to the unit cell
+ (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu Extensions->Tk Console
+d) Try entering these commands:
+
+ pbc wrap -compound res -all
+ pbc box
+
+ ----- Optional ----
+ Sometimes the solvent or membrane obscures the view of the solute.
+ It can help to shift the location of the periodic boundary box
+ To shift the box in the y direction (for example) do this:
+
+ pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05}
+ pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.9 -style tubes
+
+ Distances are measured in units of box-length fractions, not Angstroms.
+
+ Alternately if you have a solute whose atoms are all of type 1,
+ then you can also try this to center the box around it:
+
+ pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4)
+ You should check if your periodic boundary conditions are too small.
+ To do that:
+ select Graphics->Representations menu option
+ click on the "Periodic" tab, and
+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so
+ that VMD recognizes the atom types, use something like:
+
+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/after_pressure_equilibration_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/after_pressure_equilibration_LR.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/initial_configuration_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/initial_configuration_LR.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/butane.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/butane.lt
new file mode 100644
index 0000000000000000000000000000000000000000..ed2c65640e58cde7731a6d49975bd2eb1eccee5c
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/butane.lt
@@ -0,0 +1,39 @@
+import "ch2group.lt" # load the definition of the "CH2" object
+import "ch3group.lt" # load the definition of the "CH3" object
+
+
+Butane inherits COMPASS {
+
+ create_var {$mol} # optional:force all monomers to share the same molecule-ID
+
+ # Create an array of 4 objects distributed along the X axis
+
+ monomer1 = new CH3
+ monomer2 = new CH2.rot(180,1,0,0).move(1.2533223,0,0)
+ monomer3 = new CH2.move(2.5066446,0,0)
+ monomer4 = new CH3.rot(180,0,0,1).move(3.7599669,0,0)
+
+ # Now add a list of bonds connecting the carbon atoms together:
+ # (Angles, dihedrals, impropers will be automatically added later.)
+
+ write('Data Bond List') {
+ $bond:b1 $atom:monomer1/C $atom:monomer2/C
+ $bond:b2 $atom:monomer2/C $atom:monomer3/C
+ $bond:b3 $atom:monomer3/C $atom:monomer4/C
+ }
+
+} # Butane
+
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754
+# # 0.5*DeltaYc = 0.4431163316030377
+# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046
+# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch2group.lt
new file mode 100644
index 0000000000000000000000000000000000000000..c281e4d6ff2025c47c8a82c58dfc5676730dad5a
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch2group.lt
@@ -0,0 +1,71 @@
+# This file contains a definition for the "CH2" molecular subunit.
+# First, load the COMPASS force field parameters we will need:
+
+import "compass_published.lt" # <-- defines the "COMPASS" force field
+
+# (The "compass_published.lt" file is located in the "force_fields"
+# subdirectory distributed with moltemplate.)
+# Then define "CH2":
+
+
+
+
+CH2 inherits COMPASS {
+
+ # atom-id mol-id atom-type charge x y z
+
+ write("Data Atoms") {
+ $atom:C $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000
+ $atom:H1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431
+ $atom:H2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431
+ }
+
+ write('Data Bond List') {
+ $bond:CH1 $atom:C $atom:H1
+ $bond:CH2 $atom:C $atom:H2
+ }
+
+} # CH2
+
+
+
+
+# COMMENTS:
+# 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt".
+# 2) In this example, the atomic charge of an atom is calculated by summing
+# partial charge contributions from neighboring atoms bonded to this atom.
+# (according to the rules in "compass_published.lt"). For this reason,
+# we can ignore the "charge" column in the "Data Atoms" section. Just
+# leave theses charges as "0.0" for now. Moltemplate will recalculate them.
+# 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part
+# of a larger molecule, and (if so) to use the larger parent object's
+# molecule id number as it's own.
+
+
+
+
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+# This way, the carbon atom is no longer located at 0,0,0, but the
+# axis of an alkane chain containing this monomer is at 0,0,0.
+# (This makes it more convenient to construct a polymer later.
+# If this is confusing, then simply add 0.4431163 to the Y
+# coordinates in the "Data Atoms" section above.)
+
+CH2.move(0,0.4431163,0)
+
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+#
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754
+# # 0.5*DeltaYc = 0.4431163
+# DeltaZh = Lch*sin(theta/2) # = 0.892431
+# DeltaYh = Lch*cos(theta/2) # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch3group.lt
new file mode 100644
index 0000000000000000000000000000000000000000..394080230a69111042d62d8aab289d54a10ea615
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch3group.lt
@@ -0,0 +1,70 @@
+# This file contains a definition for the "CH3" molecular subunit.
+# First, load the COMPASS force field parameters we will need:
+
+import "compass_published.lt" # <-- defines the "COMPASS" force field
+
+# (The "compass_published.lt" file is located in the "force_fields"
+# subdirectory distributed with moltemplate.)
+# Then define "CH3":
+
+
+
+
+CH3 inherits COMPASS {
+
+ # atom-id mol-id atom-type charge x y z
+
+ write("Data Atoms") {
+ $atom:C $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000
+ $atom:H1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431
+ $atom:H2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431
+ $atom:H3 $mol:... @atom:h1 0.0 -0.892431 -0.631044 0.000000
+ }
+
+ write('Data Bond List') {
+ $bond:CH1 $atom:C $atom:H1
+ $bond:CH2 $atom:C $atom:H2
+ $bond:CH3 $atom:C $atom:H3
+ }
+
+} # CH3
+
+
+
+
+# COMMENTS:
+# 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt".
+# 2) In this example, the atomic charge of an atom is calculated by summing
+# partial charge contributions from neighboring atoms bonded to this atom.
+# (according to the rules in "compass_published.lt"). For this reason,
+# we can ignore the "charge" column in the "Data Atoms" section. Just
+# leave theses charges as "0.0" for now. Moltemplate will recalculate them.
+# 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part
+# of a larger molecule, and (if so) to use the larger parent object's
+# molecule id number as it's own.
+
+
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+# This way, the carbon atom is no longer located at 0,0,0, but the
+# axis of an alkane chain containing this monomer is at 0,0,0.
+# (This makes it more convenient to construct a polymer later.
+# If this is confusing, then simply add 0.4431163 to the Y
+# coordinates in the "Data Atoms" section above.)
+
+CH3.move(0,0.4431163,0)
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+#
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754
+# # 0.5*DeltaYc = 0.4431163
+# DeltaZh = Lch*sin(theta/2) # = 0.892431
+# DeltaYh = Lch*cos(theta/2) # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/system.lt
new file mode 100644
index 0000000000000000000000000000000000000000..1f25ac8e96d1ea4a9438f8fb22b56e4d92543396
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/system.lt
@@ -0,0 +1,24 @@
+import "butane.lt" # <- defines the "Butane" molecule type.
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+ 0.0 62.4 xlo xhi
+ 0.0 62.4 ylo yhi
+ 0.0 62.4 zlo zhi
+}
+
+
+
+# Generate an array of 864 = 12 x 12 x 6 Butane molecules
+# which (more or less) uniformly fills the simulation box:
+
+molecules = new Butane [12].move(0, 0, 5.2)
+ [12].move(0, 5.2, 0)
+ [6].move(10.4, 0, 0)
+
+
+
+# NOTE: The spacing between molecules is large. There should be extra room to
+# move during the initial stages of equilibration. However, you will have to
+# run the simulation at NPT conditions later to compress the system to a
+# more realistic density.
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.npt
new file mode 100644
index 0000000000000000000000000000000000000000..ec9af62c4026f783a6300f671e6667c3debbe6d7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.npt
@@ -0,0 +1,103 @@
+# PREREQUISITES:
+#
+# You must use moltemplate.sh to create 3 files:
+# system.data system.in.init system.in.settings
+# (Follow the instructions in README_setup.sh,
+# or run the file as a script using ./README_setup.sh)
+
+# ------------------------------- Initialization Section --------------------
+
+include system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include system.in.settings
+include system.in.charges
+
+# ------------------------------- Run Section -------------------------------
+
+# To avoid explosions, I have a 4-step equilibraion process (expand, minimize,
+# reorient, compress). The system (as defined in the "system.data" file)
+# is already expanded. That means there are 3 steps left:
+
+dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
+thermo_style custom step temp pe etotal epair ebond eangle edihed press vol
+thermo 50
+thermo_modify norm yes
+
+# -- Equilibration: part 1: initial minimization --
+
+# Note: In general, it's always a good idea to minimize the system at first.
+
+minimize 1.0e-5 1.0e-7 100000 400000
+undump dumpeq1
+
+write_data system_after_eq1_min.data
+
+# -- Equilibration part 2: reorienting the molecules (NVT) --
+
+timestep 1.0
+dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
+
+# Run the system at high temperature (at constant volume) to reorient the
+# the molecules (which would otherwise be pointing in the same direction).
+
+# To speed it up, I randomize the atomic positions for a few thousand steps
+# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover).
+# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
+
+
+fix fxlan all langevin 900.0 900.0 120 48279
+fix fxnve all nve
+
+run 4000
+
+unfix fxlan
+unfix fxnve
+# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
+fix fxnvt all nvt temp 900.0 900.0 100.0
+
+run 10000
+undump dumpeq2
+
+
+write_data system_after_eq2_reorient.data
+
+unfix fxnvt
+
+
+# -- equilibration part 3: Equilibrating the density (NPT) --
+
+# Originally, the simulation box (in "system.data" and "system.lt") was
+# unrealistically large. The spacing between the molecules was large also.
+# I did this to enable the molecules to move freely and reorient themselves.
+# After doing that, we should run the simulation under NPT conditions to
+# allow the simulation box to contract to it's natural size.
+# To help it collapse, we begin the simulation at a relatively high pressure
+# Later on, we will slowly decrease it to 1 bar.
+
+# First cool the system. (Do this at high pressure to avoid bubble formation.)
+
+dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
+fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0
+
+timestep 1.0
+run 20000
+
+# At the very end of the previous simulation, the temperature dropped below
+# the boiling point. Run the simulation for longer at these conditions to
+# give it a chance for the vapor -> liquid transition to complete.
+# We will also slowly decrease the pressure to 1 bar.
+
+unfix fxnpt
+fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0
+
+timestep 1.0
+run 100000
+
+write_data system_after_eq3_npt.data
+
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt
new file mode 100644
index 0000000000000000000000000000000000000000..ea3ac4216763791c33c2c5fec23adb67b0b64d02
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt
@@ -0,0 +1,45 @@
+# PREREQUISITES:
+#
+# 1) You must use moltemplate.sh to create 3 files:
+# system.data system.in.init system.in.settings
+# (Follow the instructions in README_setup.sh,
+# or run the file as a script using ./README_setup.sh)
+# 2) You must equilibrate the system beforehand using "run.in.npt".
+# This will create the file "system_after_npt.data" which this file reads.
+# (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data system_after_eq3_npt.data
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012,
+# but they should work also. I prefer "write_data" and "read_data".)
+
+
+# ------------------------------- Settings Section --------------------------
+
+include system.in.settings
+include system.in.charges
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep 1.0
+dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix fxnvt all nvt temp 260.0 260.0 500.0 tchain 1
+thermo_style custom step temp pe etotal epair ebond eangle edihed
+thermo 100
+thermo_modify norm yes
+
+run 50000
+
+write_data system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..5ffefbc7f31af432202b5e9da33ca0f5ad562a58
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt
@@ -0,0 +1,42 @@
+This example is a simple simulation of many long alkane chains (hexadecane) in a
+box near the boiling point at atmospheric pressure. Please read "WARNING.TXT".
+
+NOTE: This particular example uses the COMPASS force-field
+ However, moltemplate is not limited to COMPASS.
+
+1) Create the "system.data", "system.in.init", and "system.in.settings"
+files which LAMMPS will read by running:
+
+moltemplate.sh system.lt
+
+
+2) Run LAMMPS in this order:
+
+lmp_mpi -i run.in.npt # running the simulation at constant pressure
+lmp_mpi -i run.in.nvt # running the simulation at constant temperature
+
+(The name of the LAMMPS executable, eg "lmp_mpi", may vary.)
+
+---- Details ----
+
+The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains
+use the COMPASS force-field. This means that when we define these molecules,
+we only specify the atom names, bond list, and coordinates.
+We do not have to list the atom charges, angles, dihedrals, or impropers.
+The rules for creating atomic charge and angle topology are contained in
+the "compass_published.lt" file created by step 3) above. The "ch2group.lt",
+"ch3group.lt", and "hexadecane.lt" files all refer to "compass_published.lt",
+(as well as the "COMPASS" force-field object which it defines). Excerpt:
+
+import "compass_published.lt"
+CH2 inherits COMPASS { ...
+CH3 inherits COMPASS { ...
+Hexadecane inherits COMPASS { ...
+
+Alternatively, you can manually define a list of angles, dihedrals, and
+improper interactions in these files, instead of asking the force-field
+to generate them for you. You can also specify some of the angles and
+dihedrals explicitly, and let the force-field handle the rest.
+(Many of the examples which come with moltemplate do this.)
+
+
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh
new file mode 100755
index 0000000000000000000000000000000000000000..5957289da9592f8a25e6796ea16ceb5e7abde043
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh
@@ -0,0 +1,8 @@
+
+# Note: By default, the system.data and system.in.settings files contain
+# extra information for atoms defined in OPLSAA which you are not using
+# in this simulation.
+# This is harmless, but if you to delete this information from your
+# system.in.settings and system.in.data files, run this script:
+
+cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..4871a06495cd92b8c5dd6a9d6397c2a2740fb983
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh
@@ -0,0 +1,21 @@
+# --- Running LAMMPS ---
+#
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+# system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+# -- Instructions: --
+# If "lmp_mpi" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_mpi -i run.in.npt # minimization and simulation at constant pressure
+lmp_mpi -i run.in.nvt # simulation at constant volume
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_mpi -i run.in.npt
+#mpirun -np 4 lmp_mpi -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh
new file mode 100755
index 0000000000000000000000000000000000000000..15a3a963c860bbb7f0ca70c7ad13a16c5bc551aa
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh
@@ -0,0 +1,34 @@
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+ # run moltemplate
+
+ moltemplate.sh system.lt
+
+ # Optional:
+ # To check for missing angle,dihedral params run moltemplate this way instead:
+ # moltemplate.sh -checkff system.lt
+
+
+ # Moltemplate generates various files with names ending in *.in* and *.data.
+ # Move them to the directory where you plan to run LAMMPS (in this case "../")
+ mv -f system.data system.in* ../
+
+ # Optional:
+ # The "./output_ttree/" directory is full of temporary files generated by
+ # moltemplate. They can be useful for debugging, but are usually thrown away.
+ rm -rf output_ttree/
+
+cd ../
+
+
+
+
+# Optional:
+# Note: The system.data and system.in.settings files contain extra information
+# for atoms defined in OPLSAA which you are not using in this simulation.
+# This is harmless, but if you to delete this information from your
+# system.in.settings and system.in.data files, run this script:
+#
+# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a3e3ed620ec8b32fb6da484368dc3fc299bad6de
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+ topo readlammpsdata system.data full
+ animate write psf system.psf
+
+2)
+
+Later, to Load a trajectory in VMD:
+
+ Start VMD
+ Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+ (Don't close the window yet.)
+ -Browse to select the trajectory file.
+ If necessary, for "file type" select: "LAMMPS Trajectory"
+ Load it.
+
+ ---- A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below. I've been using this
+command in my LAMMPS scripts to create the trajectories:
+
+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers
+so that you can assign a molecule-ID number to each atom. (I think this
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format,
+(other formats like DCD work fine) I just mention dump files
+because these are the files I'm familiar with.
+
+3) ----- Wrap the coordinates to the unit cell
+ (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu Extensions->Tk Console
+d) Try entering these commands:
+
+ pbc wrap -compound res -all
+ pbc box
+
+ ----- Optional ----
+ Sometimes the solvent or membrane obscures the view of the solute.
+ It can help to shift the location of the periodic boundary box
+ To shift the box in the y direction (for example) do this:
+
+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+ pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+ Distances are measured in units of box-length fractions, not Angstroms.
+
+ Alternately if you have a solute whose atoms are all of type 1,
+ then you can also try this to center the box around it:
+
+ pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4)
+ You should check if your periodic boundary conditions are too small.
+ To do that:
+ select Graphics->Representations menu option
+ click on the "Periodic" tab, and
+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so
+ that VMD recognizes the atom types, use something like:
+
+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ab508fc8948081f8d8899387d105c4afd04f3284
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt
@@ -0,0 +1,13 @@
+# -------- WARNING: --------
+
+This software is experimental, and the force-fields and equilbration protocols
+have not been tested carefully by me. There is no gaurantee that the simulation
+will reproduce the behavior of real hexadecane molecules,
+
+# -------- REQUEST FOR HELP: --------
+
+However, if you notice a problem with this example, please report it.
+Peer-review is the only way to improve this software (or any software).
+Other suggestions are also welcome!
+
+(Contact jewett.aij@gmail.com, 2017-10-03)
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch2group.lt
new file mode 100644
index 0000000000000000000000000000000000000000..db7ccabdc96ca5468dfc2c77f605b2ef5092fdc8
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch2group.lt
@@ -0,0 +1,70 @@
+# This file contains a definition for the "CH2" molecular subunit.
+# First, load the COMPASS force field parameters we will need:
+
+import "compass_published.lt" # <-- defines the "COMPASS" force field
+
+# (The "compass_published.lt" file is located in the "force_fields"
+# subdirectory distributed with moltemplate.)
+# Then define "CH2":
+
+
+
+
+CH2 inherits COMPASS {
+
+ # atom-id mol-id atom-type charge x y z
+
+ write("Data Atoms") {
+ $atom:C $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000
+ $atom:H1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431
+ $atom:H2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431
+ }
+
+ write('Data Bond List') {
+ $bond:CH1 $atom:C $atom:H1
+ $bond:CH2 $atom:C $atom:H2
+ }
+
+} # CH2
+
+
+
+
+# COMMENTS:
+# 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt".
+# 2) In this example, the atomic charge of an atom is calculated by summing
+# partial charge contributions from neighboring atoms bonded to this atom.
+# (according to the rules in "compass_published.lt"). For this reason,
+# we can ignore the "charge" column in the "Data Atoms" section. Just
+# leave theses charges as "0.0" for now. Moltemplate will recalculate them.
+# 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part
+# of a larger molecule, and (if so) to use the larger parent object's
+# molecule id number as it's own.
+
+
+
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+# This way, the carbon atom is no longer located at 0,0,0, but the
+# axis of an alkane chain containing this monomer is at 0,0,0.
+# (This makes it more convenient to construct a polymer later.
+# If this is confusing, then simply add 0.4431163 to the Y
+# coordinates in the "Data Atoms" section above.)
+
+CH2.move(0,0.4431163,0)
+
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+#
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754
+# # 0.5*DeltaYc = 0.4431163
+# DeltaZh = Lch*sin(theta/2) # = 0.892431
+# DeltaYh = Lch*cos(theta/2) # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch3group.lt
new file mode 100644
index 0000000000000000000000000000000000000000..394080230a69111042d62d8aab289d54a10ea615
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch3group.lt
@@ -0,0 +1,70 @@
+# This file contains a definition for the "CH3" molecular subunit.
+# First, load the COMPASS force field parameters we will need:
+
+import "compass_published.lt" # <-- defines the "COMPASS" force field
+
+# (The "compass_published.lt" file is located in the "force_fields"
+# subdirectory distributed with moltemplate.)
+# Then define "CH3":
+
+
+
+
+CH3 inherits COMPASS {
+
+ # atom-id mol-id atom-type charge x y z
+
+ write("Data Atoms") {
+ $atom:C $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000
+ $atom:H1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431
+ $atom:H2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431
+ $atom:H3 $mol:... @atom:h1 0.0 -0.892431 -0.631044 0.000000
+ }
+
+ write('Data Bond List') {
+ $bond:CH1 $atom:C $atom:H1
+ $bond:CH2 $atom:C $atom:H2
+ $bond:CH3 $atom:C $atom:H3
+ }
+
+} # CH3
+
+
+
+
+# COMMENTS:
+# 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt".
+# 2) In this example, the atomic charge of an atom is calculated by summing
+# partial charge contributions from neighboring atoms bonded to this atom.
+# (according to the rules in "compass_published.lt"). For this reason,
+# we can ignore the "charge" column in the "Data Atoms" section. Just
+# leave theses charges as "0.0" for now. Moltemplate will recalculate them.
+# 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part
+# of a larger molecule, and (if so) to use the larger parent object's
+# molecule id number as it's own.
+
+
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+# This way, the carbon atom is no longer located at 0,0,0, but the
+# axis of an alkane chain containing this monomer is at 0,0,0.
+# (This makes it more convenient to construct a polymer later.
+# If this is confusing, then simply add 0.4431163 to the Y
+# coordinates in the "Data Atoms" section above.)
+
+CH3.move(0,0.4431163,0)
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+#
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754
+# # 0.5*DeltaYc = 0.4431163
+# DeltaZh = Lch*sin(theta/2) # = 0.892431
+# DeltaYh = Lch*cos(theta/2) # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/hexadecane.lt
new file mode 100644
index 0000000000000000000000000000000000000000..23d1c229a142f212019fb01ceacd3f10655aeb8a
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/hexadecane.lt
@@ -0,0 +1,79 @@
+# This example looks complicated because I split the
+# hexadecane molecule into individual CH2 and CH3 monomers.
+#
+# I defined it this way so that you can easily modify
+# it to change the length of the alkane chain.
+
+
+import "compass_published.lt" # load the "COMPASS" force-field information
+import "ch2group.lt" # load the definition of the "CH2" object
+import "ch3group.lt" # load the definition of the "CH3" object
+
+
+
+Hexadecane inherits COMPASS {
+
+
+ create_var {$mol} # optional:force all monomers to share the same molecule-ID
+
+
+ # Now create an array of 16 "CH2" objects distributed along the X axis
+
+ monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0)
+
+ # Each monomer is rotated 180 degrees with respect to the previous
+ # monomer, and then moved 1.2533223 Angstroms down the X axis.
+
+ # ---- Now, modify the ends: ---
+ # Delete the CH2 groups at the beginning and end, and replace them with CH3.
+
+ delete monomers[0]
+ delete monomers[15]
+
+ monomers[0] = new CH3
+ monomers[15] = new CH3
+
+ # Move the CH3 groups to the correct location at either end of the chain:
+
+ monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0)
+ # Note: 18.7998345 = (16-1) * 1.2533223
+
+
+ # Now add a list of bonds connecting the carbon atoms together:
+
+ write('Data Bond List') {
+ $bond:b1 $atom:monomers[0]/C $atom:monomers[1]/C
+ $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C
+ $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C
+ $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C
+ $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C
+ $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C
+ $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C
+ $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C
+ $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C
+ $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C
+ $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C
+ $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C
+ $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C
+ $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C
+ $bond:b15 $atom:monomers[14]/C $atom:monomers[15]/C
+ }
+
+} # Hexadecane
+
+
+
+
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754
+# # 0.5*DeltaYc = 0.4431163316030377
+# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046
+# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/system.lt
new file mode 100644
index 0000000000000000000000000000000000000000..9d90d39c20028c8f114292bcdf9305eae214fe13
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/system.lt
@@ -0,0 +1,20 @@
+import "hexadecane.lt" # <- defines the "Hexadecane" molecule type.
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+ 0.0 62.4 xlo xhi
+ 0.0 62.4 ylo yhi
+ 0.0 62.4 zlo zhi
+}
+
+molecules = new Hexadecane [12].move(0, 0, 5.2)
+ [12].move(0, 5.2, 0)
+ [2].move(31.2, 0, 0)
+
+
+
+
+# NOTE: The spacing between molecules is large. There should be extra room to
+# move during the initial stages of equilibration. However, you will have to
+# run the simulation at NPT conditions later to compress the system to a
+# more realistic density.
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt
new file mode 100644
index 0000000000000000000000000000000000000000..2e9c49681741241532c5acfe5194d35946fa4adb
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt
@@ -0,0 +1,102 @@
+# PREREQUISITES:
+#
+# You must use moltemplate.sh to create 3 files:
+# system.data system.in.init system.in.settings
+# (Follow the instructions in README_setup.sh,
+# or run the file as a script using ./README_setup.sh)
+
+# ------------------------------- Initialization Section --------------------
+
+include system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include system.in.settings
+include system.in.charges
+
+# ------------------------------- Run Section -------------------------------
+
+# To avoid explosions, I have a 4-step equilibraion process (expand, minimize,
+# reorient, compress). The system (as defined in the "system.data" file)
+# is already expanded. That means there are 3 steps left:
+
+dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
+thermo_style custom step temp pe etotal epair ebond eangle edihed press vol
+thermo 50
+thermo_modify norm yes
+
+# -- Equilibration: part 1: initial minimization --
+
+# Note: In general, it's always a good idea to minimize the system at first.
+
+minimize 1.0e-5 1.0e-7 100000 400000
+undump dumpeq1
+
+write_data system_after_eq1_min.data
+
+# -- Equilibration part 2: reorienting the molecules (NVT) --
+
+timestep 1.0
+dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
+
+# Run the system at high temperature (at constant volume) to reorient the
+# the molecules (which would otherwise be pointing in the same direction).
+
+# To speed it up, I randomize the atomic positions for a few thousand steps
+# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover).
+# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
+
+
+fix fxlan all langevin 900.0 900.0 120 48279
+fix fxnve all nve
+
+run 4000
+
+unfix fxlan
+unfix fxnve
+# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
+fix fxnvt all nvt temp 900.0 900.0 100.0
+
+run 50000
+undump dumpeq2
+
+
+write_data system_after_eq2_reorient.data
+
+unfix fxnvt
+
+# -- equilibration part 3: Equilibrating the density (NPT) --
+
+# Originally, the simulation box (in "system.data" and "system.lt") was
+# unrealistically large. The spacing between the molecules was large also.
+# I did this to enable the molecules to move freely and reorient themselves.
+# After doing that, we should run the simulation under NPT conditions to
+# allow the simulation box to contract to it's natural size. We do that here:
+# To help it collapse, we begin the simulation at a relatively high pressure
+# Later on, we will slowly decrease it to 1 bar.
+
+# First cool the system. (Do this at high pressure to avoid bubble formation.)
+
+dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
+fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0
+
+timestep 1.0
+run 20000
+
+# At the very end of the previous simulation, the temperature dropped below
+# the boiling point. Run the simulation for longer at these conditions to
+# give it a chance for the vapor -> liquid transition to complete.
+# We will also slowly decrease the pressure to 1 bar.
+
+unfix fxnpt
+fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0
+
+timestep 1.0
+run 100000
+
+write_data system_after_eq3_npt.data
+
diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt
new file mode 100644
index 0000000000000000000000000000000000000000..739396192469bc680f4e4624d92b87891bb348b7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt
@@ -0,0 +1,45 @@
+# PREREQUISITES:
+#
+# 1) You must use moltemplate.sh to create 3 files:
+# system.data system.in.init system.in.settings
+# (Follow the instructions in README_setup.sh,
+# or run the file as a script using ./README_setup.sh)
+# 2) You must equilibrate the system beforehand using "run.in.npt".
+# This will create the file "system_after_npt.data" which this file reads.
+# (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data system_after_eq3_npt.data
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012,
+# but they should work also. I prefer "write_data" and "read_data".)
+
+
+# ------------------------------- Settings Section --------------------------
+
+include system.in.settings
+include system.in.charges
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep 1.0
+dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo_style custom step temp pe etotal epair ebond eangle edihed
+thermo 100
+thermo_modify norm yes
+
+run 50000
+
+write_data system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..4a6377569d9f8ebc89afea32fac1c9e7951ffcc4
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README.txt
@@ -0,0 +1,37 @@
+This example is a simple simulation of many short alkane chains (butane) in a
+box near the boiling point at atmospheric pressure. Please read "WARNING.TXT".
+
+1) Create the "system.data", "system.in.init", and "system.in.settings"
+files which LAMMPS will read by running:
+
+moltemplate.sh system.lt
+
+
+2) Run LAMMPS in this order:
+
+lmp_mpi -i run.in.npt # running the simulation at constant pressure
+lmp_mpi -i run.in.nvt # running the simulation at constant temperature
+
+(The name of the LAMMPS executable, eg "lmp_mpi", may vary.)
+
+---- Details ----
+
+The "Butane50" molecule, as well as the "CH2", and "CH3" monomers it contains
+use the OPLSAA force-field. This means that when we define these molecules,
+we only specify the atom names, bond list, and coordinates.
+We do not have to list the atom charges, angles, dihedrals, or impropers.
+The rules for creating atomic charge and angle topology are contained in
+the "oplsaa.lt" file created by step 3) above. The "ch2group.lt",
+"ch3group.lt", and "butane.lt" files all refer to "oplsaa.lt",
+(as well as the "OPLSAA" force-field object which it defines). Excerpt:
+
+import "oplsaa.lt"
+CH2 inherits OPLSAA { ...
+CH3 inherits OPLSAA { ...
+Butane inherits OPLSAA { ...
+
+Alternatively, you can manually define a list of angles, dihedrals, and
+improper interactions in these files, instead of asking the force-field
+to generate them for you. You can also specify some of the angles and
+dihedrals explicitly, and let the force-field handle the rest.
+(Many of the examples which come with moltemplate do this.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh
new file mode 100755
index 0000000000000000000000000000000000000000..5957289da9592f8a25e6796ea16ceb5e7abde043
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh
@@ -0,0 +1,8 @@
+
+# Note: By default, the system.data and system.in.settings files contain
+# extra information for atoms defined in OPLSAA which you are not using
+# in this simulation.
+# This is harmless, but if you to delete this information from your
+# system.in.settings and system.in.data files, run this script:
+
+cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..94d6de972c4b228f570c2f203a03b08ef46cc024
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_run.sh
@@ -0,0 +1,34 @@
+# --- Running LAMMPS ---
+#
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+# system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+# -- Instructions: --
+# If "lmp_mpi" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_mpi -i run.in.min # minimization
+lmp_mpi -i run.in.nvt # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+# completely separate simulations. The results of the constant pressure
+# simulation might be ignored when beginning the simulation at constant
+# volume. (This is because restart files in LAMMPS don't always work,
+# and I was spending a lot of time trying to convince people it was a
+# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
+# Read the "run.in.nvt" file to find out how to use the "read_restart"
+# command to load the results of the pressure-equilibration simulation,
+# before beginning a constant-volume run.
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_mpi -i run.in.npt
+#mpirun -np 4 lmp_mpi -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh
new file mode 100755
index 0000000000000000000000000000000000000000..5cd2142a4128c41eb75945198e3fcdb8cf9e52b3
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh
@@ -0,0 +1,34 @@
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+ # run moltemplate
+
+ moltemplate.sh system.lt
+
+ # Optional:
+ # To check for missing angle,dihedral params run moltemplate this way instead:
+ # moltemplate.sh -checkff system.lt
+
+
+ # Moltemplate generates various files with names ending in *.in* and *.data.
+ # Move them to the directory where you plan to run LAMMPS (in this case "../")
+ mv -f system.data system.in* ../
+
+ # Optional:
+ # The "./output_ttree/" directory is full of temporary files generated by
+ # moltemplate. They can be useful for debugging, but are usually thrown away.
+ rm -rf output_ttree/
+
+cd ../
+
+
+
+
+# Optional:
+# Note: The system.data and system.in.settings files contain extra information
+# for atoms defined in OPLSAA which you are not using in this simulation.
+# This is harmless, but if you to delete this information from your
+# system.in.settings and system.in.data files, run this script:
+#
+# cleanup_moltemplate.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt
new file mode 100644
index 0000000000000000000000000000000000000000..b39d8901ad7317dc16a3afbd97ce23b0156c3593
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+ topo readlammpsdata system.data full
+ animate write psf system.psf
+
+2)
+
+Later, to Load a trajectory in VMD:
+
+ Start VMD
+ Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+ (Don't close the window yet.)
+ -Browse to select the trajectory file.
+ If necessary, for "file type" select: "LAMMPS Trajectory"
+ Load it.
+
+ ---- A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below. I've been using this
+command in my LAMMPS scripts to create the trajectories:
+
+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers
+so that you can assign a molecule-ID number to each atom. (I think this
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format,
+(other formats like DCD work fine) I just mention dump files
+because these are the files I'm familiar with.
+
+3) ----- Wrap the coordinates to the unit cell
+ (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu Extensions->Tk Console
+d) Try entering these commands:
+
+ pbc wrap -compound res -all
+ pbc box
+
+ ----- Optional ----
+ Sometimes the solvent or membrane obscures the view of the solute.
+ It can help to shift the location of the periodic boundary box
+ To shift the box in the y direction (for example) do this:
+
+ pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05}
+ pbc box -shiftcenterrel {-0.05 -0.05 -0.05}
+
+ Distances are measured in units of box-length fractions, not Angstroms.
+
+ Alternately if you have a solute whose atoms are all of type 1,
+ then you can also try this to center the box around it:
+
+ pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4)
+ You should check if your periodic boundary conditions are too small.
+ To do that:
+ select Graphics->Representations menu option
+ click on the "Periodic" tab, and
+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so
+ that VMD recognizes the atom types, use something like:
+
+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
+
+(If you do this, it might effect step 2 above.)
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diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/initial_configuration_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/initial_configuration_LR.jpg
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diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/butane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/butane.lt
new file mode 100644
index 0000000000000000000000000000000000000000..8c21db265c46332dbe7fa9b1520860f8c10063ad
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/butane.lt
@@ -0,0 +1,42 @@
+import "ch2group.lt" # load the definition of the "CH2" object
+import "ch3group.lt" # load the definition of the "CH3" object
+
+
+Butane inherits OPLSAA {
+
+ create_var {$mol} # optional:force all monomers to share the same molecule-ID
+
+ # Create an array of 4 objects distributed along the X axis
+
+ monomer1 = new CH3
+ monomer2 = new CH2.rot(180,1,0,0).move(1.2533223,0,0)
+ monomer3 = new CH2.move(2.5066446,0,0)
+ monomer4 = new CH3.rot(180,0,0,1).move(3.7599669,0,0)
+
+ # Now add a list of bonds connecting the carbon atoms together:
+ # (Angles, dihedrals, impropers will be automatically added later.)
+
+ write('Data Bond List') {
+ $bond:b1 $atom:monomer1/C $atom:monomer2/C
+ $bond:b2 $atom:monomer2/C $atom:monomer3/C
+ $bond:b3 $atom:monomer3/C $atom:monomer4/C
+ }
+
+} # Butane
+
+
+
+
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754
+# # 0.5*DeltaYc = 0.4431163316030377
+# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046
+# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2group.lt
new file mode 100644
index 0000000000000000000000000000000000000000..665e8e6607286c8c81cc8cce31412e07ea9201b3
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2group.lt
@@ -0,0 +1,67 @@
+# This file contains a definition for the "CH2" molecular subunit.
+
+# First, load the OPLS force field parameters we will need.
+# This file is located in the "force_fields" subdirectory
+# of the moltemplate distribution.
+
+import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field
+
+
+# Then define "CH2":
+
+
+CH2 inherits OPLSAA {
+
+ # atom-id mol-id atom-type charge x y z
+
+ write("Data Atoms") {
+ $atom:C $mol:... @atom:81 0.0 0.000000 0.000000 0.000000
+ $atom:H1 $mol:... @atom:85 0.0 0.000000 0.631044 0.892431
+ $atom:H2 $mol:... @atom:85 0.0 0.000000 0.631044 -0.892431
+ }
+
+ write('Data Bond List') {
+ $bond:CH1 $atom:C $atom:H1
+ $bond:CH2 $atom:C $atom:H2
+ }
+
+} # CH2
+
+
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+# This way, the carbon atom is no longer located at 0,0,0, but the
+# axis of an alkane chain containing this monomer is at 0,0,0.
+# (This makes it more convenient to construct a polymer later.
+# If this is confusing, then simply add 0.4431163 to the Y
+# coordinates in the "Data Atoms" section above.)
+
+CH2.move(0,0.4431163,0)
+
+
+
+
+# ---- NOTES: ----
+#
+# Atom type numbers (@atom:80,81,85) are defined in "oplsaa.lt",
+# @atom:80 "Alkane CH3-"
+# @atom:81 "Alkane -CH2-"
+# @atom:85 "Alkane H-C CH3"
+# @atom:85 "Alkane H-C CH2"
+# In this example, atomic charges are generated by atom type (according to the
+# rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
+# The "..." in "$mol:..." tells moltemplate that this molecule may be part
+# of a larger molecule, and (if so) to use the larger parent object's
+# molecule id number as it's own.
+#
+######### (scratchwork calculations for the atomic coordinates) #########
+#
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754
+# # 0.5*DeltaYc = 0.4431163
+# DeltaZh = Lch*sin(theta/2) # = 0.892431
+# DeltaYh = Lch*cos(theta/2) # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3group.lt
new file mode 100644
index 0000000000000000000000000000000000000000..bf802b31627504efc7765fb24a277ed033b4ead0
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3group.lt
@@ -0,0 +1,69 @@
+# This file contains a definition for the "CH3" molecular subunit.
+
+# First, load the OPLS force field parameters we will need.
+# This file is located in the "force_fields" subdirectory
+# of the moltemplate distribution.
+
+import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field
+
+
+# Then define "CH3":
+
+
+CH3 inherits OPLSAA {
+
+ # atom-id mol-id atom-type charge x y z
+
+ write("Data Atoms") {
+ $atom:C $mol:... @atom:80 0.0 0.000000 0.000000 0.000000
+ $atom:H1 $mol:... @atom:85 0.0 0.000000 0.631044 0.892431
+ $atom:H2 $mol:... @atom:85 0.0 0.000000 0.631044 -0.892431
+ $atom:H3 $mol:... @atom:85 0.0 -0.892431 -0.631044 0.000000
+ }
+
+ write('Data Bond List') {
+ $bond:CH1 $atom:C $atom:H1
+ $bond:CH2 $atom:C $atom:H2
+ $bond:CH3 $atom:C $atom:H3
+ }
+
+} # CH3
+
+
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+# This way, the carbon atom is no longer located at 0,0,0, but the
+# axis of an alkane chain containing this monomer is at 0,0,0.
+# (This makes it more convenient to construct a polymer later.
+# If this is confusing, then simply add 0.4431163 to the Y
+# coordinates in the "Data Atoms" section above.)
+
+CH3.move(0,0.4431163,0)
+
+
+
+
+# ---- NOTES: ----
+#
+# Atom type numbers (@atom:80,81,85) are defined in "oplsaa.lt",
+# @atom:80 "Alkane CH3-"
+# @atom:81 "Alkane -CH2-"
+# @atom:85 "Alkane H-C CH3"
+# @atom:85 "Alkane H-C CH2"
+# In this example, atomic charges are generated by atom type (according to the
+# rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
+# The "..." in "$mol:..." tells moltemplate that this molecule may be part
+# of a larger molecule, and (if so) to use the larger parent object's
+# molecule id number as it's own.
+#
+######### (scratchwork calculations for the atomic coordinates) #########
+#
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754
+# # 0.5*DeltaYc = 0.4431163
+# DeltaZh = Lch*sin(theta/2) # = 0.892431
+# DeltaYh = Lch*cos(theta/2) # = 0.631044
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/system.lt
new file mode 100644
index 0000000000000000000000000000000000000000..52b5126494d0b58014e129b30c9659060d0e2ada
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/system.lt
@@ -0,0 +1,25 @@
+import "butane.lt" # <- defines the "Butane" molecule type.
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+ 0.0 62.4 xlo xhi
+ 0.0 62.4 ylo yhi
+ 0.0 62.4 zlo zhi
+}
+
+
+
+# Generate an array of 864 = 12 x 12 x 6 Butane molecules
+# which (more or less) uniformly fills the simulation box:
+
+molecules = new Butane [12].move(0, 0, 5.2)
+ [12].move(0, 5.2, 0)
+ [6].move(10.4, 0, 0)
+
+
+
+
+# NOTE: The spacing between molecules is large. There should be extra room to
+# move during the initial stages of equilibration. However, you will have to
+# run the simulation at NPT conditions later to compress the system to a
+# more realistic density.
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.npt
new file mode 100644
index 0000000000000000000000000000000000000000..ec9af62c4026f783a6300f671e6667c3debbe6d7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.npt
@@ -0,0 +1,103 @@
+# PREREQUISITES:
+#
+# You must use moltemplate.sh to create 3 files:
+# system.data system.in.init system.in.settings
+# (Follow the instructions in README_setup.sh,
+# or run the file as a script using ./README_setup.sh)
+
+# ------------------------------- Initialization Section --------------------
+
+include system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include system.in.settings
+include system.in.charges
+
+# ------------------------------- Run Section -------------------------------
+
+# To avoid explosions, I have a 4-step equilibraion process (expand, minimize,
+# reorient, compress). The system (as defined in the "system.data" file)
+# is already expanded. That means there are 3 steps left:
+
+dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
+thermo_style custom step temp pe etotal epair ebond eangle edihed press vol
+thermo 50
+thermo_modify norm yes
+
+# -- Equilibration: part 1: initial minimization --
+
+# Note: In general, it's always a good idea to minimize the system at first.
+
+minimize 1.0e-5 1.0e-7 100000 400000
+undump dumpeq1
+
+write_data system_after_eq1_min.data
+
+# -- Equilibration part 2: reorienting the molecules (NVT) --
+
+timestep 1.0
+dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
+
+# Run the system at high temperature (at constant volume) to reorient the
+# the molecules (which would otherwise be pointing in the same direction).
+
+# To speed it up, I randomize the atomic positions for a few thousand steps
+# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover).
+# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
+
+
+fix fxlan all langevin 900.0 900.0 120 48279
+fix fxnve all nve
+
+run 4000
+
+unfix fxlan
+unfix fxnve
+# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
+fix fxnvt all nvt temp 900.0 900.0 100.0
+
+run 10000
+undump dumpeq2
+
+
+write_data system_after_eq2_reorient.data
+
+unfix fxnvt
+
+
+# -- equilibration part 3: Equilibrating the density (NPT) --
+
+# Originally, the simulation box (in "system.data" and "system.lt") was
+# unrealistically large. The spacing between the molecules was large also.
+# I did this to enable the molecules to move freely and reorient themselves.
+# After doing that, we should run the simulation under NPT conditions to
+# allow the simulation box to contract to it's natural size.
+# To help it collapse, we begin the simulation at a relatively high pressure
+# Later on, we will slowly decrease it to 1 bar.
+
+# First cool the system. (Do this at high pressure to avoid bubble formation.)
+
+dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
+fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0
+
+timestep 1.0
+run 20000
+
+# At the very end of the previous simulation, the temperature dropped below
+# the boiling point. Run the simulation for longer at these conditions to
+# give it a chance for the vapor -> liquid transition to complete.
+# We will also slowly decrease the pressure to 1 bar.
+
+unfix fxnpt
+fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0
+
+timestep 1.0
+run 100000
+
+write_data system_after_eq3_npt.data
+
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt
new file mode 100644
index 0000000000000000000000000000000000000000..ea3ac4216763791c33c2c5fec23adb67b0b64d02
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt
@@ -0,0 +1,45 @@
+# PREREQUISITES:
+#
+# 1) You must use moltemplate.sh to create 3 files:
+# system.data system.in.init system.in.settings
+# (Follow the instructions in README_setup.sh,
+# or run the file as a script using ./README_setup.sh)
+# 2) You must equilibrate the system beforehand using "run.in.npt".
+# This will create the file "system_after_npt.data" which this file reads.
+# (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data system_after_eq3_npt.data
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012,
+# but they should work also. I prefer "write_data" and "read_data".)
+
+
+# ------------------------------- Settings Section --------------------------
+
+include system.in.settings
+include system.in.charges
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep 1.0
+dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix fxnvt all nvt temp 260.0 260.0 500.0 tchain 1
+thermo_style custom step temp pe etotal epair ebond eangle edihed
+thermo 100
+thermo_modify norm yes
+
+run 50000
+
+write_data system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt
index f744e1718fcbe3467f97ee691e801caa5b070929..470df8755090e6374c0d4a8a1727282f70ba654f 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt
@@ -1,8 +1,5 @@
This is an example of how to use the OPLSAA force-field in LAMMPS
-As of 2016-11-21, this code has not been tested for accuracy.
-(See the WARNING.TXT file.)
-
step 1)
To build the files which LAMMPS needs, follow the instructions in:
README_setup.sh
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt
index a3e3ed620ec8b32fb6da484368dc3fc299bad6de..642c85c24cbad565ec7aeecd3e9ebf42ac285654 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt
@@ -60,8 +60,8 @@ d) Try entering these commands:
It can help to shift the location of the periodic boundary box
To shift the box in the y direction (for example) do this:
- pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
- pbc box -shiftcenterrel {0.0 0.15 0.0}
+ pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05}
+ pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.5
Distances are measured in units of box-length fractions, not Angstroms.
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..b9ff053fcb48e18052a81039fb4a3a8ab65cb1a2
Binary files /dev/null and b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg differ
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg
deleted file mode 100644
index 00c82d3d9f5f13a5dd36eaee35d982557be2b1b1..0000000000000000000000000000000000000000
Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg and /dev/null differ
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..65949a4684b3102a625d628e8760884493029781
Binary files /dev/null and b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg differ
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt
index 1293cb1e4d2f7d3aac99aa6a3785476852c0b67a..5f5e8d904afe3647f7340a39130fc84e9c638899 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt
@@ -1,7 +1,7 @@
import "oplsaa.lt"
-# The "oplsaa.lt" file contains force-field definitions and masses for the
-# atoms in your system. See oplsaa_lt_generator/README.TXT for details.
+# The "oplsaa.lt" file contains force-field definitions,
+# partial charges and masses for the atoms in your system.
# Note:
# Atom type @atom:90 corresponds to "Aromatic C"
@@ -9,25 +9,32 @@ import "oplsaa.lt"
Benzene inherits OPLSAA {
- write('Data Atoms') {
- $atom:C1 $mol @atom:90 0.00 5.274 1.999 -8.568 # "Aromatic C"
- $atom:C2 $mol @atom:90 0.00 6.627 2.018 -8.209 # "Aromatic C"
- $atom:C3 $mol @atom:90 0.00 7.366 0.829 -8.202 # "Aromatic C"
- $atom:C4 $mol @atom:90 0.00 6.752 -0.379 -8.554 # "Aromatic C"
- $atom:C5 $mol @atom:90 0.00 5.399 -0.398 -8.912 # "Aromatic C"
- $atom:C6 $mol @atom:90 0.00 4.660 0.791 -8.919 # "Aromatic C"
- $atom:H11 $mol @atom:91 0.00 4.704 2.916 -8.573 # "Aromatic H-C"
- $atom:H21 $mol @atom:91 0.00 7.101 2.950 -7.938 # "Aromatic H-C"
- $atom:H31 $mol @atom:91 0.00 8.410 0.844 -7.926 # "Aromatic H-C"
- $atom:H41 $mol @atom:91 0.00 7.322 -1.296 -8.548 # "Aromatic H-C"
- $atom:H51 $mol @atom:91 0.00 4.925 -1.330 -9.183 # "Aromatic H-C"
- $atom:H61 $mol @atom:91 0.00 3.616 0.776 -9.196 # "Aromatic H-C"
+ # atom-id mol-id atom-type charge X Y Z # comment
+
+ write("Data Atoms") {
+ $atom:C1 $mol @atom:90 0.00 -0.739 1.189 -0.00733 # 90 = "Aromatic C"
+ $atom:C2 $mol @atom:90 0.00 0.614 1.208 0.35167 # 90 = "Aromatic C"
+ $atom:C3 $mol @atom:90 0.00 1.353 0.019 0.35867 # 90 = "Aromatic C"
+ $atom:C4 $mol @atom:90 0.00 0.739 -1.189 0.00667 # 90 = "Aromatic C"
+ $atom:C5 $mol @atom:90 0.00 -0.614 -1.208 -0.35133 # 90 = "Aromatic C"
+ $atom:C6 $mol @atom:90 0.00 -1.353 -0.019 -0.35833 # 90 = "Aromatic C"
+ $atom:H11 $mol @atom:91 0.00 -1.309 2.106 -0.01233 # 91 = "Aromatic H-C"
+ $atom:H21 $mol @atom:91 0.00 1.088 2.14 0.62267 # 91 = "Aromatic H-C"
+ $atom:H31 $mol @atom:91 0.00 2.397 0.034 0.63467 # 91 = "Aromatic H-C"
+ $atom:H41 $mol @atom:91 0.00 1.309 -2.106 0.01267 # 91 = "Aromatic H-C"
+ $atom:H51 $mol @atom:91 0.00 -1.088 -2.14 -0.62233 # 91 = "Aromatic H-C"
+ $atom:H61 $mol @atom:91 0.00 -2.397 -0.034 -0.63533 # 91 = "Aromatic H-C"
}
# Note: You don't have to specify the charge in this example because
# we are using the OPLSAA force-field assigns this by atom-type.
# Just leave these numbers as 0.00 for now.
+ # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number).
+ # If we put "$mol" there, moltemplate will generate this integer for you
+
+ # A list of the bonds in the molecule
+ # BondID AtomID1 AtomID2
- write('Data Bond List') {
+ write("Data Bond List") {
$bond:C12 $atom:C1 $atom:C2
$bond:C23 $atom:C2 $atom:C3
$bond:C34 $atom:C3 $atom:C4
@@ -42,4 +49,7 @@ Benzene inherits OPLSAA {
$bond:C6H6 $atom:C6 $atom:H61
}
+ # In the "Data Bond List" section we don't have to specify the bond type.
+ # The bond-type will be determined by the atom type (according to "oplsaa.lt")
+
} # Benzene
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt
index 626c731b020f5ff7d5e12f51f92dc443c04effe2..3515702d1dda455ee5bda063cb74d847c947b8d7 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt
@@ -1,7 +1,7 @@
import "oplsaa.lt"
-# The "oplsaa.lt" file contains force-field definitions and masses for the
-# atoms in your system. See oplsaa_lt_generator/README.TXT for details.
+# The "oplsaa.lt" file contains force-field definitions,
+# partial charges and masses for the atoms in your system.
# Note:
# Atom type 88 corresponds to "Alkene H2-C="
@@ -11,19 +11,24 @@ import "oplsaa.lt"
Ethylene inherits OPLSAA {
- # atom-id mol-id atom-type charge X Y Z
+ # atom-id mol-id atom-type charge X Y Z # comment
write('Data Atoms') {
- $atom:C1 $mol @atom:88 0.00 -0.6695 0.000000 0.000000
- $atom:C2 $mol @atom:88 0.00 0.6695 0.000000 0.000000
- $atom:H11 $mol @atom:89 0.00 -1.234217 -0.854458 0.000000
- $atom:H12 $mol @atom:89 0.00 -1.234217 0.854458 0.000000
- $atom:H21 $mol @atom:89 0.00 1.234217 -0.854458 0.000000
- $atom:H22 $mol @atom:89 0.00 1.234217 0.854458 0.000000
+ $atom:C1 $mol @atom:88 0.00 -0.6695 0.00000 0.000 #88 = "Alkene H2-C="
+ $atom:C2 $mol @atom:88 0.00 0.6695 0.00000 0.000 #88 = "Alkene H2-C="
+ $atom:H11 $mol @atom:89 0.00 -1.23422 -0.85446 0.000 #89 = "Alkene H-C="
+ $atom:H12 $mol @atom:89 0.00 -1.23422 0.85446 0.000 #89 = "Alkene H-C="
+ $atom:H21 $mol @atom:89 0.00 1.23422 -0.85446 0.000 #89 = "Alkene H-C="
+ $atom:H22 $mol @atom:89 0.00 1.23422 0.85446 0.000 #89 = "Alkene H-C="
}
# Note: You don't have to specify the charge in this example because
# we are using the OPLSAA force-field assigns this by atom-type.
# Just leave these numbers as 0.00 for now.
+ # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number).
+ # If we put "$mol" there, moltemplate will generate this integer for you
+
+ # A list of the bonds in the molecule
+ # BondID AtomID1 AtomID2
write('Data Bond List') {
$bond:C12 $atom:C1 $atom:C2
@@ -33,11 +38,8 @@ Ethylene inherits OPLSAA {
$bond:C2H2 $atom:C2 $atom:H22
}
-} # Ethylene
-
+ # In the "Data Bond List" section we don't have to specify the bond type.
+ # The bond-type will be determined by the atom type (according to "oplsaa.lt")
-
-# Note: You don't need to supply the partial partial charges of the atoms.
-# If you like, just fill the fourth column with zeros ("0.000").
-# Moltemplate and LAMMPS will automatically assign the charge later
+} # Ethylene
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
index 49458a5b42d9d8852bc8ae3883a3bbdbde46f689..a28fd9f4afa0ac1965b3f510d24e77e848681158 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
@@ -4,20 +4,20 @@ import "benzene.lt" # <- defines the "Benzene" molecule type.
# Periodic boundary conditions:
write_once("Data Boundary") {
- 0.0 80.00 xlo xhi
- 0.0 80.00 ylo yhi
- 0.0 80.00 zlo zhi
+ 0.0 48.00 xlo xhi
+ 0.0 48.00 ylo yhi
+ 0.0 48.00 zlo zhi
}
-# Create 1000 ethylenes and 500 benzenes
+# Create 216 ethylenes and 108 benzenes
-ethylenes = new Ethylene[10].move(8.0, 0, 0)
- [10].move(0, 8.0, 0)
- [10].move(0, 0, 8.0)
+ethylenes = new Ethylene[6].move(8.0, 0, 0)
+ [6].move(0, 8.0, 0)
+ [6].move(0, 0, 8.0)
-benzenes = new Benzene[10].move(8.0, 0, 0)
- [10].move(0, 8.0, 0)
- [5].move(0, 0, 16.0)
+benzenes = new Benzene[6].move(8.0, 0, 0)
+ [6].move(0, 8.0, 0)
+ [3].move(0, 0, 16.0)
# Now shift the positions of all of the benzene molecules,
# to reduce the chance that they overlap with the ethylene molecules.
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt
index 2f3b81c18690095aae3cfff3e5a9541ae8b61582..09b6a6b1469adc545f313540a357824eef52524d 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt
@@ -40,7 +40,7 @@ include system.in.settings
# -- simulation protocol --
-timestep 1.0
+timestep 2.0
dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
thermo 500
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
index f240a091fe47648a9bd7f645314329ad960fc1ac..5f5e8d904afe3647f7340a39130fc84e9c638899 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
@@ -1,7 +1,7 @@
import "oplsaa.lt"
-# The "oplsaa.lt" file contains force-field definitions and masses for the
-# atoms in your system. See oplsaa_lt_generator/README.TXT for details.
+# The "oplsaa.lt" file contains force-field definitions,
+# partial charges and masses for the atoms in your system.
# Note:
# Atom type @atom:90 corresponds to "Aromatic C"
@@ -9,31 +9,32 @@ import "oplsaa.lt"
Benzene inherits OPLSAA {
- # We just need a list of atom types and bonds.
- #
- # You don't have to specify the charge in this example because we are
- # using the OPLSAA force-field assigns this by atom-type.
- #
- # You also don't have to specify the coordinates, because
- # you are using PACKMOL to generate them for you.
- # Just leave these numbers as 0.00 for now..
-
- write('Data Atoms') {
- $atom:C1 $mol @atom:90 0.00 0.00 0.00 0.00 # "Aromatic C"
- $atom:C2 $mol @atom:90 0.00 0.00 0.00 0.00 # "Aromatic C"
- $atom:C3 $mol @atom:90 0.00 0.00 0.00 0.00 # "Aromatic C"
- $atom:C4 $mol @atom:90 0.00 0.00 0.00 0.00 # "Aromatic C"
- $atom:C5 $mol @atom:90 0.00 0.00 0.00 0.00 # "Aromatic C"
- $atom:C6 $mol @atom:90 0.00 0.00 0.00 0.00 # "Aromatic C"
- $atom:H11 $mol @atom:91 0.00 0.00 0.00 0.00 # "Aromatic H-C"
- $atom:H21 $mol @atom:91 0.00 0.00 0.00 0.00 # "Aromatic H-C"
- $atom:H31 $mol @atom:91 0.00 0.00 0.00 0.00 # "Aromatic H-C"
- $atom:H41 $mol @atom:91 0.00 0.00 0.00 0.00 # "Aromatic H-C"
- $atom:H51 $mol @atom:91 0.00 0.00 0.00 0.00 # "Aromatic H-C"
- $atom:H61 $mol @atom:91 0.00 0.00 0.00 0.00 # "Aromatic H-C"
+ # atom-id mol-id atom-type charge X Y Z # comment
+
+ write("Data Atoms") {
+ $atom:C1 $mol @atom:90 0.00 -0.739 1.189 -0.00733 # 90 = "Aromatic C"
+ $atom:C2 $mol @atom:90 0.00 0.614 1.208 0.35167 # 90 = "Aromatic C"
+ $atom:C3 $mol @atom:90 0.00 1.353 0.019 0.35867 # 90 = "Aromatic C"
+ $atom:C4 $mol @atom:90 0.00 0.739 -1.189 0.00667 # 90 = "Aromatic C"
+ $atom:C5 $mol @atom:90 0.00 -0.614 -1.208 -0.35133 # 90 = "Aromatic C"
+ $atom:C6 $mol @atom:90 0.00 -1.353 -0.019 -0.35833 # 90 = "Aromatic C"
+ $atom:H11 $mol @atom:91 0.00 -1.309 2.106 -0.01233 # 91 = "Aromatic H-C"
+ $atom:H21 $mol @atom:91 0.00 1.088 2.14 0.62267 # 91 = "Aromatic H-C"
+ $atom:H31 $mol @atom:91 0.00 2.397 0.034 0.63467 # 91 = "Aromatic H-C"
+ $atom:H41 $mol @atom:91 0.00 1.309 -2.106 0.01267 # 91 = "Aromatic H-C"
+ $atom:H51 $mol @atom:91 0.00 -1.088 -2.14 -0.62233 # 91 = "Aromatic H-C"
+ $atom:H61 $mol @atom:91 0.00 -2.397 -0.034 -0.63533 # 91 = "Aromatic H-C"
}
+ # Note: You don't have to specify the charge in this example because
+ # we are using the OPLSAA force-field assigns this by atom-type.
+ # Just leave these numbers as 0.00 for now.
+ # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number).
+ # If we put "$mol" there, moltemplate will generate this integer for you
+
+ # A list of the bonds in the molecule
+ # BondID AtomID1 AtomID2
- write('Data Bond List') {
+ write("Data Bond List") {
$bond:C12 $atom:C1 $atom:C2
$bond:C23 $atom:C2 $atom:C3
$bond:C34 $atom:C3 $atom:C4
@@ -48,4 +49,7 @@ Benzene inherits OPLSAA {
$bond:C6H6 $atom:C6 $atom:H61
}
+ # In the "Data Bond List" section we don't have to specify the bond type.
+ # The bond-type will be determined by the atom type (according to "oplsaa.lt")
+
} # Benzene
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
index 45adb1faefd80203cba7b24117e84b1671093177..3515702d1dda455ee5bda063cb74d847c947b8d7 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
@@ -1,7 +1,7 @@
import "oplsaa.lt"
-# The "oplsaa.lt" file contains force-field definitions and masses for the
-# atoms in your system. See oplsaa_lt_generator/README.TXT for details.
+# The "oplsaa.lt" file contains force-field definitions,
+# partial charges and masses for the atoms in your system.
# Note:
# Atom type 88 corresponds to "Alkene H2-C="
@@ -11,16 +11,24 @@ import "oplsaa.lt"
Ethylene inherits OPLSAA {
- # atom-id mol-id atom-type charge X Y Z
+ # atom-id mol-id atom-type charge X Y Z # comment
write('Data Atoms') {
- $atom:C1 $mol @atom:88 0.000 -0.6695 0.000000 0.000000
- $atom:C2 $mol @atom:88 0.000 0.6695 0.000000 0.000000
- $atom:H11 $mol @atom:89 0.000 -1.234217 -0.854458 0.000000
- $atom:H12 $mol @atom:89 0.000 -1.234217 0.854458 0.000000
- $atom:H21 $mol @atom:89 0.000 1.234217 -0.854458 0.000000
- $atom:H22 $mol @atom:89 0.000 1.234217 0.854458 0.000000
+ $atom:C1 $mol @atom:88 0.00 -0.6695 0.00000 0.000 #88 = "Alkene H2-C="
+ $atom:C2 $mol @atom:88 0.00 0.6695 0.00000 0.000 #88 = "Alkene H2-C="
+ $atom:H11 $mol @atom:89 0.00 -1.23422 -0.85446 0.000 #89 = "Alkene H-C="
+ $atom:H12 $mol @atom:89 0.00 -1.23422 0.85446 0.000 #89 = "Alkene H-C="
+ $atom:H21 $mol @atom:89 0.00 1.23422 -0.85446 0.000 #89 = "Alkene H-C="
+ $atom:H22 $mol @atom:89 0.00 1.23422 0.85446 0.000 #89 = "Alkene H-C="
}
+ # Note: You don't have to specify the charge in this example because
+ # we are using the OPLSAA force-field assigns this by atom-type.
+ # Just leave these numbers as 0.00 for now.
+ # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number).
+ # If we put "$mol" there, moltemplate will generate this integer for you
+
+ # A list of the bonds in the molecule
+ # BondID AtomID1 AtomID2
write('Data Bond List') {
$bond:C12 $atom:C1 $atom:C2
@@ -30,11 +38,8 @@ Ethylene inherits OPLSAA {
$bond:C2H2 $atom:C2 $atom:H22
}
-} # Ethylene
-
+ # In the "Data Bond List" section we don't have to specify the bond type.
+ # The bond-type will be determined by the atom type (according to "oplsaa.lt")
-
-# Note: You don't need to supply the partial partial charges of the atoms.
-# If you like, just fill the fourth column with zeros ("0.000").
-# Moltemplate and LAMMPS will automatically assign the charge later
+} # Ethylene
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
index 1a727ff40c75dd3956ef49090db30200038af9dc..76af48514499cec8c4b1882711fb8f253f12ab9c 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
@@ -1,14 +1,14 @@
12
Benzene
-C1 5.274 1.999 -8.568
-C2 6.627 2.018 -8.209
-C3 7.366 0.829 -8.202
-C4 6.752 -0.379 -8.554
-C5 5.399 -0.398 -8.912
-C6 4.660 0.791 -8.919
-H11 4.704 2.916 -8.573
-H21 7.101 2.950 -7.938
-H31 8.410 0.844 -7.926
-H41 7.322 -1.296 -8.548
-H51 4.925 -1.330 -9.183
-H61 3.616 0.776 -9.196
+C1 -0.739 1.189 -0.00733
+C2 0.614 1.208 0.35167
+C3 1.353 0.019 0.35867
+C4 0.739 -1.189 0.00667
+C5 -0.614 -1.208 -0.35133
+C6 -1.353 -0.019 -0.35833
+H11 -1.309 2.106 -0.01233
+H21 1.088 2.14 0.62267
+H31 2.397 0.034 0.63467
+H41 1.309 -2.106 0.01267
+H51 -1.088 -2.14 -0.62233
+H61 -2.397 -0.034 -0.63533
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README.txt
index 1450f1dd59d42494f2cbedc0a516bb79ec282dc3..bfd39e8f47e081c8c8ad99fc987dad2ecea1349d 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README.txt
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README.txt
@@ -1,5 +1,5 @@
This example is a simple simulation of many long alkane chains (hexadecane) in a
-box at room temperature and atmospheric pressure. Please read "WARNING.TXT".
+box near the boiling point atmospheric pressure. Please read "WARNING.TXT".
NOTE: This particular example uses the OPLSAA force-field
However, moltemplate is not limited to OPLSAA.
@@ -12,7 +12,6 @@ moltemplate.sh system.lt
2) Run LAMMPS in this order:
-lmp_mpi -i run.in.min # minimize the energy (to avoid atom overlap) before...
lmp_mpi -i run.in.npt # running the simulation at constant pressure
lmp_mpi -i run.in.nvt # running the simulation at constant temperature
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt
index e06bf0caa1402ceaba9bbfb628452be8025d8c39..215e7fcf913663ab4d5c9284d41c8e767b724a3d 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt
@@ -2,9 +2,7 @@
This software is experimental, and the force-fields and equilbration protocols
have not been tested carefully by me. There is no gaurantee that the simulation
-will reproduce the behavior of real hexadecane molecules,
-(or even of hexadecane molecules simulated using AMBER, which should
- be using the same force-field).
+will reproduce the behavior of real hexadecane molecules
# -------- REQUEST FOR HELP: --------
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch2_ry60_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch2_ry60_LR.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..5a5a188aed02493aa5fd49b20439f84ad127f489
Binary files /dev/null and b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch2_ry60_LR.jpg differ
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch3_ry60_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch3_ry60_LR.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..65e20353ca70955d22afffc5f07709f828d3d561
Binary files /dev/null and b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch3_ry60_LR.jpg differ
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg
index 3ad353dbb4e083ccc07be687ea044170e86ec952..a4151a5fd34691d3986dd4e73f290c7bf41b1ae9 100644
Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg and b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg differ
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
index 05091ba39c8bb1d27bd3c8e050d4a8f6cbc91380..c800d56679dcd07557883078c334077cb550fdaa 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
@@ -2,7 +2,7 @@
# First, load the OPLS force field parameters we will need.
# These 2 files are located in the "force_fields" subdirectory
-# of the moltemplate distribution.
+# distributed with moltemplate.
import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field
import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt
index 1b1a28fabc413c1dda4410bfb5b1317370c37325..f30c796b475c7f8b7e124a5f3ebaedfa13bb876d 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt
@@ -74,11 +74,24 @@ unfix fxnvt
# I did this to enable the molecules to move freely and reorient themselves.
# After doing that, we should run the simulation under NPT conditions to
# allow the simulation box to contract to it's natural size. We do that here:
-# We begin the simulation at 100 barr (a relatively low pressure), and
-# slowly decrease it to 1 barr, maintianing the temperature at 300K.
+# To help it collapse, we begin the simulation at a relatively high pressure
+# Later on, we will slowly decrease it to 1 bar.
+
+# First cool the system. (Do this at high pressure to avoid bubble formation.)
dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
-fix fxnpt all npt temp 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0
+fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0
+
+timestep 1.0
+run 20000
+
+# At the very end of the previous simulation, the temperature dropped below
+# the boiling point. Run the simulation for longer at these conditions to
+# give it a chance for the vapor -> liquid transition to complete.
+# We will also slowly decrease the pressure to 1 bar.
+
+unfix fxnpt
+fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0
timestep 1.0
run 100000
diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt
index 38815745c5a0306fb7e3b80471ffa34e58527ce6..6f74ef0870ab0a98b1aa612ae9a24c8ccfe72bf7 100644
--- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt
+++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt
@@ -35,9 +35,10 @@ include system.in.charges
timestep 1.0
dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix fxnvt all nvt temp 350.0 350.0 500.0 tchain 1
+fix fxnvt all nvt temp 270.0 270.0 500.0 tchain 1
+thermo_style custom step temp pe etotal epair ebond eangle edihed
thermo 100
-#thermo_modify flush yes
+thermo_modify norm yes
run 50000
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt
index 2b550b6309edff76abe50c23b74e8ab6d95f0f24..1f0f0f61b58f3fad880fe28429b44a551c5756d6 100644
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt
@@ -6,18 +6,6 @@
SPCE {
- write_once("In Init") {
- # -- Default styles (for solo "SPCE" water) --
- units real
- atom_style full
- # (Hybrid force fields were not necessary but are used for portability.)
- pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
- bond_style hybrid harmonic
- angle_style hybrid harmonic
- kspace_style pppm 0.0001
- pair_modify mix arithmetic
- }
-
write("Data Atoms") {
$atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000
$atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590
@@ -39,13 +27,25 @@ SPCE {
}
write_once("In Settings") {
- bond_coeff @bond:OH harmonic 1000.0 1.0
- angle_coeff @angle:HOH harmonic 1000.0 109.47
+ bond_coeff @bond:OH harmonic 600.0 1.0
+ angle_coeff @angle:HOH harmonic 75.0 109.47
pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166
- pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058
+ pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 0.0
group spce type @atom:O @atom:H
- fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
- # (Remember to "unfix" fSHAKE during minimization.)
+ fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
+ # (Remember to "unfix" fShakeSPCE during minimization.)
+ }
+
+ write_once("In Init") {
+ # -- Default styles (for solo "SPCE" water) --
+ units real
+ atom_style full
+ # (Hybrid force fields were not necessary but are used for portability.)
+ pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
+ bond_style hybrid harmonic
+ angle_style hybrid harmonic
+ kspace_style pppm 0.0001
+ #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED!
}
} # end of definition of "SPCE" water molecule type
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt
index c10893b4117b6f6bc7671eb7d6b65dfa6df4c434..efa4fca484228a0b1a47a60c7ac48b95cfa101de 100644
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt
+++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt
@@ -27,7 +27,7 @@ include system.in.settings
# Note: The minimization step is not necessary in this example. However
# in general, it's always a good idea to minimize the system beforehand.
# fSHAKE was defined in system.in.settings. It is incompatible with "minimize".
-unfix fSHAKE
+unfix fShakeSPCE
minimize 1.0e-5 1.0e-7 100000 400000
# Now read "system.in.settings" in order to redefine fSHAKE again:
include system.in.settings
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt
index e1bf2390a058fb5bc6c6f625c908471211258d77..d40da62b992c818dc06a77bc948d4b4706bad73b 100644
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt
@@ -29,8 +29,8 @@ SPCE {
write_once("In Settings") {
bond_coeff @bond:OH harmonic 600.0 1.0
angle_coeff @angle:HOH harmonic 75.0 109.47
- pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166
- pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 2.058
+ pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166
+ pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 0.0
group spce type @atom:O @atom:H
fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
# (Remember to "unfix" fShakeSPCE during minimization.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt
deleted file mode 100644
index c7aaecebbc664f632d12db6400f4cc4d3b70bf18..0000000000000000000000000000000000000000
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt
+++ /dev/null
@@ -1,54 +0,0 @@
-# This file stores LAMMPS data for the "mW" water model.
-# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016)
-#
-# In this model, each water molecule is represented by a single "mW" particle.
-# These particles interact with their neighbors via 3-body Stillinger-Weber
-# forces whose parameters are tuned to mimic directional hydrogen-bonding
-# in liquid water (as well as hexagonal ice, type II ice, and
-# low-density super-cooled liquid/amorphous water phases).
-
-WatMW {
- write("Data Atoms") {
- $atom:mW $mol:. @atom:mW 0.0 0.0 0.0 0.0
- }
-
- write_once("Data Masses") {
- @atom:mW 18.02
- }
-
- write_once("system.in.sw") {
- mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0
- }
-
- write_once("In Init") {
- # -- Default styles for "WatMW" --
- units real
- pair_style sw
- }
-
- write_once("In Settings") {
- # --Now indicate which atom type(s) are simulated using the "sw" pair style
- # -- In this case only one of the atom types is used (the mW water "atom").
-
- pair_coeff * * sw system.in.sw mW NULL NULL NULL
-
- # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
- # -- the atoms are identified by order in the list, not by name. (The "mW"
- # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
- # -- This command says that the first atom type corresponds to the "mW"
- # -- atom in system.in.sw, and to ignore the remaining three atom types
- # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
- # -- We don't want to use the "sw" force field for interactions involving
- # -- these atom types, so we put "NULL" there.)
- # -- Note: For this to work, you should probably run moltemplate this way:
- # -- moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
- # -- This assigns the atom type named @atom:WatMW/mW to 1 (the first atom)
- }
-
- # -- optional --
-
- write_once("In Settings") {
- group WatMW type @atom:mW #(Atoms of this type belong to the "WatMW" group)
- }
-
-} # WatMW
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt
index a3e3ed620ec8b32fb6da484368dc3fc299bad6de..e345be951d0885ac3fc4ee7f9ea8be4f473bfa40 100644
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt
+++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt
@@ -60,8 +60,8 @@ d) Try entering these commands:
It can help to shift the location of the periodic boundary box
To shift the box in the y direction (for example) do this:
- pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
- pbc box -shiftcenterrel {0.0 0.15 0.0}
+ pbc wrap -compound res -all -shiftcenterrel {-0.05 0.14 -0.05}
+ pbc box -shiftcenterrel {-0.05 0.14 -0.05} -width 0.5 -style tubes
Distances are measured in units of box-length fractions, not Angstroms.
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg
index 2c34754c4c2754c75502a87245bf882f555b1def..bf00edc9c40a6c506d16c7c51b442facf810aa01 100644
Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg and b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg differ
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg
index 220a717271c2e5fd6a8e9eb6ec47cd3851062339..af70c239978f5205d2ed874be9e3569adb8f6726 100644
Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg and b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg differ
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt
index 8d363412536d8941d9781a661c3e5994045c204e..ff52a7db97216d245a0319cd2ca96ab6268a8dcf 100644
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt
@@ -1,67 +1,68 @@
# We define two molecule classes to represent Na+ and Cl- ions, respectively.
-# This may seem like overkill since they both only consist of one atom each.
+# They both contain only one atom.
-
-# Note: Monovalent ion parameters for Ewald and SPC/E water
-# are from: Joung & Cheatham JPCB (2008)
-# These Lennard Jones parameters match the parameters for ions
-# in SPC/E water in the "frcmod.ionsjc_spce" file distributed
-# with Amber (the 2010 version).
+# In moltemplate each molecule type is stored in a file whose format mimics the
+# format of a LAMMPS "data" file, with "Atoms", "Bonds", and "Angles" sections.
+# Once defined, these molecules may be copied and moved to build larger systems.
NaIon {
- # The epsilong & sigma parameters from that paper were 0.3526418 & 1.212.
- # However sigma must be divided by 2^(1/6), because they use the alternate
- # Lennard-Jones convention: U(r)=epsilon*((s/r)^12 - 2*(s/r)^6), and
- # pair_style lj/charmm/coul/long uses U(r)=4*epsilon*((s/r)^12 - (s/r)^6)
- # (Note: This change does not effect the epsilon parameter.)
+ # ---- Definition of "NaIon" ----
- write_once("In Settings") {
- pair_coeff @atom:Na @atom:Na lj/charmm/coul/long 0.3526418 1.079769246386
+ # AtomID MolID AtomType charge X Y Z
+ write("Data Atoms") {
+ $atom:Na $mol @atom:Na 1.0 0.00000 0.00000 0.000000
}
write_once("Data Masses") {
@atom:Na 22.9898
}
- # assumes "full" atom style
- write("Data Atoms") {
- $atom:Na $mol @atom:Na 1.0 0.00000 0.00000 0.000000
+ write_once("In Settings") {
+ pair_coeff @atom:Na @atom:Na 0.3526418 1.079769246386
}
+ # (explanation: http://lammps.sandia.gov/doc/pair_charmm.html)
+
} # NaIon
+
+
ClIon {
- write_once("In Settings") {
- pair_coeff @atom:Cl @atom:Cl lj/charmm/coul/long 0.0127850 2.711
+
+ # ---- Definition of "ClIon" ----
+
+ # AtomID MolID AtomType charge X Y Z
+ write("Data Atoms") {
+ $atom:Cl $mol @atom:Cl -1.0 0.00000 0.00000 0.000000
}
write_once("Data Masses") {
@atom:Cl 35.453
}
- # assumes "full" atom style
- write("Data Atoms") {
- $atom:Cl $mol @atom:Cl -1.0 0.00000 0.00000 0.000000
+ write_once("In Settings") {
+ pair_coeff @atom:Cl @atom:Cl 0.0127850 2.711
}
+ # (explanation: http://lammps.sandia.gov/doc/pair_charmm.html)
+
} # ClIon
-write_once("In Init") {
- # -- Default styles for ions --
- units real
- atom_style full
- # (Hybrid force fields were not necessary but are used for portability.)
- pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
- kspace_style pppm 0.0001
- pair_modify mix arithmetic
-}
-
-# Optional: Define a group named "ions" consisting of either Na or Cl ions.
-write_once("In Settings") {
- group ionNa type @atom:NaIon/Na @atom:NaIon/Na
- group ionCl type @atom:ClIon/Cl @atom:ClIon/Cl
- group ions type @atom:NaIon/Na @atom:ClIon/Cl
-}
+
+
+
+
+# Note: Monovalent ion parameters for Ewald and SPC/E water
+# are from: Joung & Cheatham JPCB (2008)
+# These Lennard Jones parameters match the parameters for ions
+# in SPC/E water in the "frcmod.ionsjc_spce" file distributed
+# with Amber (the 2010 version).
+#
+# The epsilong & sigma parameters from that paper were 0.3526418 & 1.212.
+# However sigma must be divided by 2^(1/6), because they use the alternate
+# Lennard-Jones convention: U(r)=epsilon*((s/r)^12 - 2*(s/r)^6), and
+# pair_style lj/charmm/coul/long uses U(r)=4*epsilon*((s/r)^12 - (s/r)^6)
+# (Note: This change does not effect the epsilon parameter.)
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt
index 019911c19b8e5ce3fd0096b04ee2fd4fc7f40172..db5e7df3b3a785c034b9278ceb6d6d2d51c2c541 100644
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt
@@ -1,51 +1,113 @@
+# In moltemplate each molecule type is stored in a file whose format mimics the
+# format of a LAMMPS "data" file, with "Atoms", "Bonds", and "Angles" sections.
+# Once defined, these molecules can be copied and moved to build larger systems.
+#
+# "SPCE" ("extended simple point charge") is one of several popular water models
+# (See Berendsen H.J.C et al., J.Phys.Chem. Vol91 pp.6269-6271,1987 for details)
+#
# file "spce.lt"
#
# H1 H2
# \ /
# O
+
SPCE {
- write_once("In Init") {
- # -- Default styles (for solo "SPCE" water) --
- units real
- atom_style full
- # (Hybrid force fields were not necessary but are used for portability.)
- pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
- bond_style hybrid harmonic
- angle_style hybrid harmonic
- kspace_style pppm 0.0001
- pair_modify mix arithmetic
- }
+ # ---- Definition of the "SPCE" (water molecule type) ----
+
+ # The "Data Atoms" section is a list of atom attributes (type, charge, x,y,z)
+ # AtomID MoleculeID AtomType Charge X Y Z
write("Data Atoms") {
- $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000
- $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590
- $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590
+ $atom:o $mol @atom:O -0.8476 0.0000000 0.00000 0.000000
+ $atom:h1 $mol @atom:H 0.4238 0.8164904 0.00000 0.5773590
+ $atom:h2 $mol @atom:H 0.4238 -0.8164904 0.00000 0.5773590
}
+ # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number).
+ # If we put "$mol" there, moltemplate will generate this integer for you
- write_once("Data Masses") {
- @atom:O 15.9994
- @atom:H 1.008
- }
+ # A list of the bonds in the molecule:
+ # BondID BondType AtomID1 AtomID2
write("Data Bonds") {
- $bond:OH1 @bond:OH $atom:O $atom:H1
- $bond:OH2 @bond:OH $atom:O $atom:H2
+ $bond:OH1 @bond:OH $atom:o $atom:h1
+ $bond:OH2 @bond:OH $atom:o $atom:h2
}
+ # A list of the angles in the molecule:
+ # AngleID AngleType AtomID1 AtomID2 AtomID3
+
write("Data Angles") {
- $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
+ $angle:HOH @angle:HOH $atom:h1 $atom:o $atom:h2
+ }
+
+ # The mass of each atom type:
+
+ write_once("Data Masses") {
+ @atom:O 15.9994
+ @atom:H 1.008
}
+
+ # ---- Where to put force field parameters? ----
+ # Moltemplate allows you to specify force-field parameters anywhere you want.
+ # Sometimes it is convenient to nest them within a molecule's definition.
+ # For more complicated simulations, it's convenient to define a "ForceField"
+ # object containing force field parameters shared by many different types of
+ # molecules. (Since this is a simple example, there is no need to do that.)
+
+ # The "In Settings" section contains LAMMPS commands which typically define
+ # force-field parameters (eg "pair_coeff") and constraints (eg "fix shake")
+
write_once("In Settings") {
- bond_coeff @bond:OH harmonic 1000.0 1.0
- angle_coeff @angle:HOH harmonic 1000.0 109.47
- pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166
- pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058
- group spce type @atom:O @atom:H
- fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
- # (Remember to "unfix" fShakeSPCE during minimization.)
+ bond_coeff @bond:OH 1000.0 1.0
+ # explanation: http://lammps.sandia.gov/doc/bond_harmonic.html
+
+ angle_coeff @angle:HOH 1000.0 109.47
+ # explanation: http://lammps.sandia.gov/doc/angle_harmonic.html
+
+ pair_coeff @atom:O @atom:O 0.1553 3.166
+ pair_coeff @atom:H @atom:H 0.0 2.058
+ # explanation: http://lammps.sandia.gov/doc/pair_charmm.html
+
+ # OPTIONAL: We want the water molecules to behave like rigid objects, so
+ # we apply the "SHAKE" constraint to the group of atoms in water molecules.
+ # (SHAKE is used to make bonds and angles rigid.)
+
+ group gSPCE type @atom:O @atom:H
+ # explanation: http://lammps.sandia.gov/doc/group.html
+
+ fix fShakeSPCE gSPCE shake 0.0001 10 100 b @bond:OH a @angle:HOH
+ # explanation: http://lammps.sandia.gov/doc/fix_shake.html
+ # (Remember to "unfix" fSHAKE during minimization.)
+
+ }
+
+ # LAMMPS requires that some commands must be issued in a certain order.
+ # (IE. You must inform LAMMPS the kind of simulation you wish to run
+ # before supplying LAMMPS with numeric parameters for that simulation.)
+ # The "In Init" section is where you put commands which must be run before
+ # all other commands in the simulation (such as the commands in "In Settings")
+
+ write_once("In Init") {
+
+ units real
+ # explanation: http://lammps.sandia.gov/doc/units.html
+
+ # Specify the attributes of the particles in our system (eg. "full")
+ atom_style full
+ # explanation: http://lammps.sandia.gov/doc/atom_style.html
+
+ # Specify the kinds of formulas we want to use to calculate
+ # the forces in our system (ie. force-field "styles")
+ bond_style harmonic
+ angle_style harmonic
+ pair_style lj/charmm/coul/long 9.0 10.0 10.0
+ pair_modify mix arithmetic
+ # explanation: http://lammps.sandia.gov/doc/pair_modify.html
+ kspace_style pppm 0.0001
+ # explanation: http://lammps.sandia.gov/doc/kspace_style.html
}
} # end of definition of "SPCE" water molecule type
diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt
index af38795022a227f5ea7dd50c143595c8eb744b19..284d042d7313067b596325a870791ccb26ee63c2 100644
--- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt
+++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt
@@ -1,6 +1,4 @@
-import "spce.lt" # <- This defines the SPCE water molecule. This file is
- # located in the "force_fields" subdirectory
- # distributed with moltemplate
+import "spce.lt" # <- This defines the SPCE water molecule.
import "ions.lt" # <- This defines the ions "NaIon" and "ClIon".
@@ -16,8 +14,8 @@ write_once("Data Boundary") {
# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
wat = new SPCE [10].move(0.00, 0.00, 3.45)
- [10].move(0.00, 3.45, 0.00)
- [10].move(3.45, 0.00, 0.00)
+ [10].move(0.00, 3.45, 0.01)
+ [10].move(3.45, 0.01, 0.01)
# We now create a 2x2x2 lattice of Na+ and Cl- ions:
@@ -30,14 +28,16 @@ cl = new ClIon [2].move(0,0,17.25)
[2].move(0,17.25,0)
[2].move(17.25,0,0)
-na[*][*][*].move(5.175,5.175,5.6)
-cl[*][*][*].move(12.075,12.075,12.5)
+na[*][*][*].move(5,5,5)
+cl[*][*][*].move(12,12,12)
-# (The (5.175,5.175,5.175) and (12.075,12.075,12.075) translational shifts
+# (The (5,5,5) and (12,12,12) translational shifts
# prevent the Na and Cl ions from overlapping
# with the water molecules or each other.)
+
+
# Comment: Fortunately the ions and the water in this example share the
# same force-field styles (so their was no need to use "hybrid" styles).
# If this were not the case, you might need to add something like this.
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README.txt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..b2996dab29dbcf66b82204c9670ed0cb08d9aa71
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README.txt
@@ -0,0 +1,11 @@
+This is an example of all-atom methanol immersed in coarse grained ELBA water.
+It was provided by Oscar Matus Rivas at McGill University.
+
+
+References:
+1. Orsi, Mario, Wei Ding, and Michail Palaiokostas. "Direct mixing of atomistic solutes and coarse-grained water." Journal of chemical theory and computation 10.10 (2014): 4684-4693.
+
+2. Orsi, Mario. "Comparative assessment of the ELBA coarse-grained model for water." Molecular Physics 112.11 (2014): 1566-1576.
+
+3. ELBA coarse-grained water model tutorial:
+https://github.com/orsim/elba-lammps/tree/master/examples/water-bulk
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_run.sh b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_run.sh
new file mode 100644
index 0000000000000000000000000000000000000000..91e79124e1f8ec4b25bb961b1e8cf0ee77266c88
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_run.sh
@@ -0,0 +1,20 @@
+# --- Running LAMMPS ---
+#
+# The file "run.in.npt" is a LAMMPS
+# input script which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+# system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+# -- Instructions: --
+# If "lmp_mpi" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+lmp_mpi -i run.in.npt # simulation at constant pressure
+
+# (Note: The "lmp_mpi" program is also frequently called "lmp_ubuntu",
+# and has many other names depending upon how it was compiled.)
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_mpi -i run.in.npt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_setup.sh b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_setup.sh
new file mode 100755
index 0000000000000000000000000000000000000000..20d5eac2314a339a38f5f3a1bbcb7e7f4674ed1e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_setup.sh
@@ -0,0 +1,28 @@
+
+# Create the coordinates of the atoms using PACKMOL
+cd packmol_files
+
+ packmol < input.packmol
+ mv -f system.xyz ../moltemplate_files/
+
+cd ..
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+ # run moltemplate
+ moltemplate.sh -atomstyle "hybrid sphere dipole molecular" \
+ -xyz system.xyz system.lt
+
+
+ # This will generate various files with names ending in *.in* and *.data.
+ # Move them to the directory where you plan to run LAMMPS (in this case "../")
+ mv -f system.data system.in* ../
+
+ # Optional:
+ # The "./output_ttree/" directory is full of temporary files generated by
+ # moltemplate. They can be useful for debugging, but are usually thrown away.
+ rm -rf output_ttree/ system.xyz
+
+cd ../
+
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/images/ELBAwater+methanol_rendered_with_ovito.jpg b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/images/ELBAwater+methanol_rendered_with_ovito.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..88773055a10ba0a6ec73085d6d49ffb2d14a50db
Binary files /dev/null and b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/images/ELBAwater+methanol_rendered_with_ovito.jpg differ
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/elba.lt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/elba.lt
new file mode 100644
index 0000000000000000000000000000000000000000..e5a35fbfd9901123ed793c2f306bc328f2e95a90
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/elba.lt
@@ -0,0 +1,39 @@
+
+ElbaFF {
+
+ write_once("Data Masses") {
+ @atom:W 18.0153 # Water
+ }
+
+ write_once("In Settings") {
+ pair_coeff @atom:W @atom:W lj/sf/dipole/sf 0.55 3.05
+ }
+
+ # select the LAMMPS force field styles and other settings we will need
+ write_once("In Init") {
+ units real
+ atom_style hybrid sphere dipole molecular
+ bond_style hybrid harmonic
+ angle_style hybrid harmonic
+ dihedral_style hybrid harmonic
+ pair_style hybrid lj/sf/dipole/sf 12.0 lj/charmm/coul/long 11.0 12.0
+ kspace_style pppm/cg 1.0e-5
+ pair_modify mix arithmetic
+ special_bonds amber
+ }
+
+} # end of definition of "ElbaFF"
+
+
+ElbaWater inherits ElbaFF {
+
+ # atom-ID atom-Type x y z diameter density q mux muy muz molecule-ID
+ write("Data Atoms") {
+ $atom:id1 @atom:W 0.0 0.0 0.0 4.080749 0.5063179 0.0 0.541 0.0 0.0 $mol:.
+ }
+
+ write_once("In Settings") {
+ group gElbaWater type @atom:W
+ }
+
+} # end of definition of "ElbaWater"
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/methanol.lt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/methanol.lt
new file mode 100644
index 0000000000000000000000000000000000000000..1d556ab13b2168e02fb5069a0f711a5db6a8bf82
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/methanol.lt
@@ -0,0 +1,84 @@
+# This version of the methanol molecule uses the GAFF force
+# field. (BCC) Charges were assigned using AmberTools
+
+Methanol {
+
+ write_once("In Settings") {
+ pair_coeff @atom:type1 @atom:type1 lj/charmm/coul/long 0.2104000002486992 3.066473387458142 0.2104000002486992 3.066473387458142
+ pair_coeff @atom:type2 @atom:type2 lj/charmm/coul/long 0.10939999991572773 3.399669508450741 0.10939999991572773 3.399669508450741
+ pair_coeff @atom:type3 @atom:type3 lj/charmm/coul/long 0.01570000009846142 2.4713530426421655 0.01570000009846142 2.4713530426421655
+ pair_coeff @atom:type4 @atom:type4 lj/charmm/coul/long 0.0 0.0 0.0 0.0
+ }
+
+ write_once("In Settings") {
+ bond_coeff @bond:type1 harmonic 316.7 1.4233
+ bond_coeff @bond:type2 harmonic 371.4 0.973
+ bond_coeff @bond:type3 harmonic 330.6 1.0969
+ }
+
+ write_once("In Settings") {
+ angle_coeff @angle:type1 harmonic 50.93 110.260047369346
+ angle_coeff @angle:type2 harmonic 47.38 107.26004608361897
+ angle_coeff @angle:type3 harmonic 39.24 108.46004659790978
+ }
+
+ write_once("In Settings") {
+ dihedral_coeff @dihedral:type1 harmonic 0.166666667 1 3
+ }
+
+
+ ### DATA sections
+
+
+ write_once("Data Masses") {
+ @atom:type1 16.0
+ @atom:type2 12.01
+ @atom:type3 1.008
+ @atom:type4 1.008
+ }
+
+
+ # NOTE: This molecule uses atom_style hybrid sphere dipole molecular
+ # (This is the same atom_style used by ELBA.) Hence the extra
+ # columns for "diam", "mux", "muy", "muz" are not relevant
+ # for this molecule and can be ignored.
+
+ write("Data Atoms") {
+ # atom-ID atom-Type x y z diam dens q mux muy muz molecule-ID
+ $atom:id1 @atom:type1 0.708 0.0 0.0 0.0 16.0 -0.598800 0.0 0.0 0.0 $mol:id0
+ $atom:id2 @atom:type2 -0.708 0.0 0.0 0.0 12.01 0.116700 0.0 0.0 0.0 $mol:id0
+ $atom:id3 @atom:type3 -1.073 -0.769 0.685 0.0 1.008 0.028700 0.0 0.0 0.0 $mol:id0
+ $atom:id4 @atom:type3 -1.073 -0.195 -1.011 0.0 1.008 0.028700 0.0 0.0 0.0 $mol:id0
+ $atom:id5 @atom:type3 -1.063 0.979 0.331 0.0 1.008 0.028700 0.0 0.0 0.0 $mol:id0
+ $atom:id6 @atom:type4 0.994 -0.88 -0.298 0.0 1.008 0.396000 0.0 0.0 0.0 $mol:id0
+ }
+
+ write("Data Bonds") {
+ $bond:id1 @bond:type2 $atom:id1 $atom:id6
+ $bond:id2 @bond:type3 $atom:id2 $atom:id3
+ $bond:id3 @bond:type3 $atom:id2 $atom:id4
+ $bond:id4 @bond:type3 $atom:id2 $atom:id5
+ $bond:id5 @bond:type1 $atom:id1 $atom:id2
+ }
+
+ write("Data Angles") {
+ $angle:id1 @angle:type1 $atom:id1 $atom:id2 $atom:id3
+ $angle:id2 @angle:type1 $atom:id1 $atom:id2 $atom:id4
+ $angle:id3 @angle:type1 $atom:id1 $atom:id2 $atom:id5
+ $angle:id4 @angle:type2 $atom:id2 $atom:id1 $atom:id6
+ $angle:id5 @angle:type3 $atom:id3 $atom:id2 $atom:id4
+ $angle:id6 @angle:type3 $atom:id3 $atom:id2 $atom:id5
+ $angle:id7 @angle:type3 $atom:id4 $atom:id2 $atom:id5
+ }
+
+ write("Data Dihedrals") {
+ $dihedral:id1 @dihedral:type1 $atom:id6 $atom:id1 $atom:id2 $atom:id3
+ $dihedral:id2 @dihedral:type1 $atom:id6 $atom:id1 $atom:id2 $atom:id4
+ $dihedral:id3 @dihedral:type1 $atom:id6 $atom:id1 $atom:id2 $atom:id5
+ }
+
+ write_once("In Settings") {
+ group gMethanol type @atom:type1 @atom:type2 @atom:type3 @atom:type4
+ }
+
+} # end of "Methanol" type definition
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/system.lt
new file mode 100644
index 0000000000000000000000000000000000000000..1a077a92f1b3a07862305986fb61dfe77f890df7
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/system.lt
@@ -0,0 +1,29 @@
+import "methanol.lt"
+
+import "elba.lt"
+
+write_once("Data Boundary") {
+ -15.5 15.5 xlo xhi
+ -15.5 15.5 ylo yhi
+ -15.5 15.5 zlo zhi
+}
+
+solute = new Methanol [1]
+
+solvent = new ElbaWater [1000]
+
+# Lorentz-Berthelot mixing
+write_once("In Settings") {
+ pair_coeff @atom:Methanol/type1 @atom:Methanol/type2 lj/charmm/coul/long 0.151716 3.233071 0.151716 3.233071
+ pair_coeff @atom:Methanol/type1 @atom:Methanol/type3 lj/charmm/coul/long 0.057474 2.768913 0.057474 2.768913
+ pair_coeff @atom:Methanol/type1 @atom:Methanol/type4 lj/charmm/coul/long 0.000000 1.533237 0.000000 1.533237
+ pair_coeff @atom:Methanol/type1 @atom:ElbaFF/W lj/sf/dipole/sf 0.340176 3.058237
+ pair_coeff @atom:Methanol/type2 @atom:Methanol/type3 lj/charmm/coul/long 0.041444 2.935511 0.041444 2.935511
+ pair_coeff @atom:Methanol/type2 @atom:Methanol/type4 lj/charmm/coul/long 0.000000 1.699835 0.000000 1.699835
+ pair_coeff @atom:Methanol/type2 @atom:ElbaFF/W lj/sf/dipole/sf 0.245296 3.224835
+ pair_coeff @atom:Methanol/type3 @atom:Methanol/type4 lj/charmm/coul/long 0.000000 1.235677 0.000000 1.235677
+ pair_coeff @atom:Methanol/type3 @atom:ElbaFF/W lj/sf/dipole/sf 0.092925 2.760677
+ pair_coeff @atom:Methanol/type4 @atom:ElbaFF/W lj/sf/dipole/sf 0.000000 1.525000
+}
+
+}
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/README.txt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..3d310d44d30207737d4efd0baf2f6e9cb67602e4
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/README.txt
@@ -0,0 +1,12 @@
+Packmol is a program that generates non-overlapping atomic coordinates for
+mixtures of molecules.
+
+Usage:
+
+ packmol < input.packmol
+
+Ouput:
+
+ system.xyz
+
+(a file containing the coordinates of all of the molecules packed together.)
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/coord.xyz b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/coord.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..fc495c05648bd8f75ef71095c2204bb04b60daa7
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/coord.xyz
@@ -0,0 +1,1008 @@
+ 1006
+ Built with Packmol
+ O 1.077217 0.144250 0.048817
+ C -0.338583 0.144250 0.048817
+ H -0.703883 -0.624750 0.734017
+ H -0.703783 -0.050450 -0.962483
+ H -0.693883 1.122850 0.380017
+ H 1.362917 -0.736150 -0.249183
+ OW -1.412297 -7.446504 10.904602
+ OW 4.452292 7.235571 -6.250955
+ OW -6.020558 -4.280954 1.868432
+ OW -5.179618 11.632347 -13.999700
+ OW 3.301355 8.558586 5.180801
+ OW -12.174570 -4.025488 11.826522
+ OW -12.212121 7.659684 7.004107
+ OW 12.507397 4.123302 -9.139812
+ OW -4.390714 -13.339157 -13.935723
+ OW -2.347127 -13.464377 -11.186378
+ OW -0.390430 -4.494023 -0.873365
+ OW 12.653213 11.245608 -10.879975
+ OW 10.928733 -0.256067 -13.979839
+ OW 3.113899 10.464514 7.381244
+ OW 6.444145 7.878126 9.347764
+ OW 13.995822 10.713223 -2.070525
+ OW -5.824617 -5.506497 5.519803
+ OW 13.421557 7.738992 -11.788954
+ OW 6.168350 10.067253 -13.538591
+ OW -0.045394 -7.883676 -11.050038
+ OW -3.936470 2.908840 -9.461076
+ OW -4.549773 13.172554 -11.300363
+ OW -5.580400 2.956314 4.820040
+ OW 11.434233 -11.982027 13.827720
+ OW 7.091228 7.641158 6.689051
+ OW -1.871254 8.389547 -14.001775
+ OW 2.119354 4.690267 5.686549
+ OW -3.541398 -12.042127 -0.197612
+ OW 6.900566 8.166603 -0.762935
+ OW -2.817436 -12.543902 -4.403389
+ OW 11.377874 11.322904 6.601112
+ OW -12.836109 -1.875201 8.127625
+ OW 5.672028 12.401154 -8.459143
+ OW 7.430035 3.240706 -1.450096
+ OW -10.038995 -2.292621 -7.235657
+ OW -0.218358 -14.000125 -13.132499
+ OW 6.332077 8.585353 -11.008466
+ OW 10.567812 12.324117 12.601731
+ OW 2.132468 -10.209125 -5.560252
+ OW 6.914302 3.158258 -5.462909
+ OW 2.241182 -10.532752 2.836470
+ OW 9.635500 9.933016 13.781636
+ OW -4.708872 2.474080 13.999972
+ OW 7.469570 -2.650997 -3.855276
+ OW -1.785179 -2.947809 -11.955006
+ OW -3.182880 7.924869 5.582130
+ OW -10.963632 -6.890214 1.596607
+ OW -7.601594 -13.998048 11.439208
+ OW 13.867823 1.437609 9.958940
+ OW 7.010889 -1.261509 6.040167
+ OW 3.088922 0.408610 -4.511697
+ OW 7.180459 4.012658 13.073386
+ OW 13.998578 -8.166874 -10.383155
+ OW -6.177568 -7.960618 6.710820
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+ OW 0.540473 9.289780 -8.581696
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+ OW -13.223941 9.959500 10.674000
+ OW -7.944482 -12.350002 8.700562
+ OW -3.825796 6.104725 -10.176144
+ OW -8.249098 -11.727255 -3.894413
+ OW -3.839773 10.822793 -2.561436
+ OW -0.022941 -1.585678 -6.872414
+ OW 10.753131 1.256594 1.994780
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+ OW -6.220238 -7.278258 3.458533
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+ OW -7.732501 1.681527 3.562151
+ OW -10.154518 -3.876261 -2.168790
+ OW 10.113875 6.637798 -3.816278
+ OW 2.109401 2.517593 13.340956
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+ OW -10.758243 1.342025 9.200936
+ OW 13.998782 1.450435 -0.982643
+ OW 0.749056 5.408736 3.259202
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+ OW 2.648123 1.662568 -7.792379
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+ OW 6.659202 -11.565822 2.502042
+ OW 10.613702 12.363202 4.185430
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+ OW 1.752790 -4.833507 4.027928
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+ OW 8.769009 1.053307 5.248508
+ OW 7.771876 11.964858 12.793976
+ OW -0.354292 11.533225 -6.820807
+ OW 12.431203 -11.294337 6.476258
+ OW 11.787631 2.944158 11.056967
+ OW 4.725230 -11.753600 7.739280
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+ OW 13.999368 -6.874417 12.857476
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+ OW -0.856467 -13.999217 -8.938668
+ OW -1.510832 -6.867279 -8.407693
+ OW 13.057644 13.993825 4.399118
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+ OW -7.295620 -6.141930 10.603053
+ OW -8.339049 9.466253 -7.439146
+ OW -13.994744 6.725998 8.878174
+ OW 10.731737 -11.109604 4.322355
+ OW 9.315062 -13.996962 10.025622
+ OW -5.203478 -11.084016 -9.996006
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+ OW 8.243298 -11.965867 5.113684
+ OW 3.631637 -11.535788 -7.444179
+ OW -6.915922 6.611712 -7.091841
+ OW -4.424692 -3.527799 6.816775
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+ OW 2.190372 8.072372 2.375695
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+ OW 11.391197 9.039117 1.030315
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+ OW 14.001469 3.211643 -3.879073
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+ OW 6.297253 8.933203 2.637659
+ OW -10.175494 13.280225 -9.273882
+ OW -5.471125 0.721414 8.397682
+ OW 1.362202 -13.548682 5.618704
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+ OW 13.986538 -1.321944 -1.451402
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diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/elba_water.xyz b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/elba_water.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3ed22d1fadfcd360688efbc12b9ac6ec857cc72c
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/elba_water.xyz
@@ -0,0 +1,4 @@
+1
+
+ OW 0.000000 0.000000 0.000000
+
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/input.packmol b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/input.packmol
new file mode 100644
index 0000000000000000000000000000000000000000..9c640263d992cb95f69f18f42576ddd225872191
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/input.packmol
@@ -0,0 +1,17 @@
+tolerance 2.5
+filetype xyz
+output system.xyz
+
+# Methanol
+structure methanol.xyz
+ number 1
+ center
+ fixed 0. 0. 0. 0. 0. 0.
+end structure
+
+# ELBA Solvent
+structure elba_water.xyz
+ number 1000
+ inside box -14.0 -14.0 -14.0 14.0 14.0 14.0
+end structure
+
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/methanol.xyz b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/methanol.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b06d93fa5f68913f305165d90a27d908104ce01c
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/methanol.xyz
@@ -0,0 +1,8 @@
+6
+
+O 0.70790 0.00000 0.00000
+C -0.70790 0.00000 0.00000
+H -1.07320 -0.76900 0.68520
+H -1.07310 -0.19470 -1.01130
+H -1.06320 0.97860 0.33120
+H 0.99360 -0.88040 -0.29800
diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/run.in.npt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/run.in.npt
new file mode 100644
index 0000000000000000000000000000000000000000..ad8076d7fdc88277423bdd88db3200ff7d6c2f8b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/run.in.npt
@@ -0,0 +1,54 @@
+# PREREQUISITES:
+#
+# You must use moltemplate.sh (& packmol?) to create 3 files:
+# system.data system.in.init system.in.settings
+#
+# See "README_setup.sh" for instructions how to use moltemplate.sh
+# Note: This input script file only covers equilibration of the system.
+#
+# ------------------------------- Initialization Section --------------------
+
+include "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data "system.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include "system.in.settings"
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+# (Groups "gElbaWater" and "gMethanol" are defined in "system.in.settings"
+# Rename them to "gSolvent" and "gSolute")
+group gSolvent union gElbaWater gElbaWater
+group gSolute union gMethanol gMethanol
+
+# Randomize the direction of the solvent dipoles
+set group gSolvent dipole/random 9876 0.541
+
+velocity all create 298.0 9876
+
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+timestep 2.0
+
+fix 1 gSolute nve # integrate gSolute
+fix 2 gSolvent nve/sphere update dipole # integrate gSolvent
+fix 3 gSolute langevin 298.0 298.0 1000 9876 # thermostat gSolute
+fix 4 gSolvent langevin 298.0 298.0 1000 9876 omega yes zero yes # thermostat gSolvent
+fix 5 all press/berendsen iso 1.0 1.0 1000 modulus 21740 # barostat
+fix 6 all momentum 500 linear 1 1 1
+fix 7 gSolute shake 1.0e-6 100 0 m 1.0
+
+dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z mux muy muz ix iy iz
+
+thermo_style custom step temp etotal pe epair press
+thermo_modify norm yes flush yes
+thermo 100
+
+run 10000
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c61369a2258e6ced9098258f14439171538d6870
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt
@@ -0,0 +1,8 @@
+You can use packmol to create a file containing the atomic coordinates
+for a system of coarse-grained lipids mixed with water using this command:
+
+If it takes too long for packmol to run, try lowering the tolerance.
+(tolerance 2.0 should work)
+
+packmol < mix_lipids+water.inp
+
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..7caffdc1595dced0e20a2ce90b6d9074cc8cfd8a
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz
@@ -0,0 +1,14 @@
+12
+ DOPC
+Q0 0.596 0.518 2.453
+Qa 0.413 0.591 2.167
+Na 0.525 0.626 1.829
+Na 0.749 0.434 1.795
+C1 0.428 0.686 1.448
+C3 0.395 0.491 1.197
+C1 0.389 0.575 0.899
+C1 0.423 0.497 0.555
+C1 0.944 0.505 1.503
+C3 0.906 0.476 1.192
+C1 0.899 0.567 0.905
+C1 0.921 0.637 0.557
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp
new file mode 100644
index 0000000000000000000000000000000000000000..9e1388a137c216bb6e4518f67acffa441109b322
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp
@@ -0,0 +1,35 @@
+#
+# A mixture of coarse-grained (martini) DPPC (lipid) and water.
+#
+
+# All the atoms from diferent molecules will be separated at least 3.0
+# Anstroms at the solution.
+
+tolerance 3.0 # minimal distance between atoms in different molecules
+ # (you should also consider changing the "discale"
+ # parameter. I think discale=1.0 by default.)
+
+seed 12345 # seed for random number generator
+
+# The file type of input and output files is XYZ
+
+filetype xyz
+
+# The name of the output file
+
+output system.xyz
+
+# DPPC (lipid) molecules and water molecules will be put in a box
+# defined by the minimum coordinates x, y and z = 0 0 0. and maximum
+# coordinates 100 100 100. (Box size: 100x100x100)
+
+structure dopc.xyz
+ number 300
+ inside box 0.0 0.0 0.0 100.0 100.0 100.0
+end structure
+
+structure water.xyz
+ number 6000
+ inside box 0.0 0.0 0.0 100.0 100.0 100.0
+end structure
+
diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..84fe1f74c26574f6c3c28e2de8239449c5a2684e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz
@@ -0,0 +1,3 @@
+1
+ water
+W 0 0 0
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt
index aad330df20b50a9de3ebe889d8281378e8c8dfea..e177c136e3b70f64af931db563542ce51b39d627 100644
--- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt
+++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt
@@ -1,8 +1,11 @@
-# The "HPForceField" is a force-field environment object containing
-# force-field data, atomic masses, and bond rules.
-# Later, when we define molecules (such as "H" and "P"), we can inherit
-# atom types and bond-rules from this force-field. This will automatically
-# assign bonds and angular interactions according to atom (and bond) type.
+# Define a "ForceField" object.
+# A force field in moltemplate is any object containing mostly pair_coeff,
+# bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type",
+# "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges")
+# information. Later, when we define molecules (such as "H" and "P"), we can
+# borrow these atom types, bond-rules and force field parameters. This way,
+# bonds and angular interactions are generated automatically according to
+# atom (and bond) type.
# (You can also assign charge by atom type. However in this example I assigned
# charge to each atom manually (not by type). The OPLSAA examples in the
# "all_atoms" directory demonstrate how to assign charge by atom type.)
@@ -11,6 +14,31 @@
HPForceField {
+ # LAMMPS supports a large number of "styles" (ie. equations for calculating
+ # forces between particles). At some point, we must eventually select the
+ # formulas we want to use. This can be done anywhere, but we might as
+ # well specify that now. Later on we will specify the parameters
+ # which go into these equations.
+
+ write_once("In Init") {
+ units real
+ atom_style full
+ bond_style harmonic
+ angle_style harmonic
+ dihedral_style charmm
+ pair_style lj/cut 11.0
+
+ # If charges are needed, (assuming biopolymers), try one of:
+ #dielectric 80.0
+ #pair_style lj/cut/coul/debye 0.1 11.0
+ # or (for short distances, below a couple nm)
+ #pair_style lj/charmm/coul/charmm/implicit 9.0 11.0
+
+ pair_modify mix arithmetic
+ special_bonds lj 0.0 0.0 0.0
+ }
+
+
# There are 3 atom types:
write_once("Data Masses") {
@@ -22,16 +50,17 @@ HPForceField {
# 2-body (non-bonded) interactions:
#
# Uij(r) = 4*eps_ij * ( (sig_ij/r)^12 - (sig_ij/r)^6 )
+ # (for details see http://lammps.sandia.gov/doc/pair_lj.html)
#
# Hydrophobic side-chain (R) atoms are attractive (large epsilon parameter).
# Polar side-chains and backbone atoms are not attractive (small epsilon).
#
- # i j pairstylename eps sig
+ # i j eps sig
#
write_once("In Settings") {
- pair_coeff @atom:CA @atom:CA lj/cut 0.10 2.0
- pair_coeff @atom:HR @atom:HR lj/cut 2.50 3.6
- pair_coeff @atom:PR @atom:PR lj/cut 0.10 3.6
+ pair_coeff @atom:CA @atom:CA 0.10 2.0
+ pair_coeff @atom:HR @atom:HR 2.50 3.6
+ pair_coeff @atom:PR @atom:PR 0.10 3.6
}
# (By default, interactions between different AtomTypes use "arithmetic"rules:
@@ -50,15 +79,16 @@ HPForceField {
# 2-body (bonded) interactions:
#
# Ubond(r) = (k/2)*(r-0)^2
+ # (for details see http://lammps.sandia.gov/doc/bond_harmonic.html)
#
# The corresponding command is:
#
- # bond_coeff bondType bondstylename k r0
+ # bond_coeff bondType k r0
#
write_once("In Settings") {
- bond_coeff @bond:Sidechain harmonic 30.0 3.4
- bond_coeff @bond:Backbone harmonic 30.0 3.7
+ bond_coeff @bond:Sidechain 30.0 3.4
+ bond_coeff @bond:Backbone 30.0 3.7
}
@@ -83,14 +113,15 @@ HPForceField {
#
# Uangle(theta) = (k/2)*(theta-theta0)^2
# (k in kcal/mol/rad^2, theta0 in degrees)
+ # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html)
#
# The corresponding command is:
#
- # angle_coeff angleType anglestylename k theta0
+ # angle_coeff angleType k theta0
write_once("In Settings") {
- angle_coeff @angle:Backbone harmonic 30.00 114
- angle_coeff @angle:Sidechain harmonic 30.00 123
+ angle_coeff @angle:Backbone 30.00 114
+ angle_coeff @angle:Sidechain 30.00 123
}
@@ -100,40 +131,16 @@ HPForceField {
# Udihedral(phi) = K * (1 + cos(n*phi - d))
#
# The d parameter is in degrees, K is in kcal/mol/rad^2.
+ # (for details, see http://lammps.sandia.gov/doc/dihedral_charmm.html)
#
# The corresponding command is
- # dihedral_coeff dihedralType dihedralstylename K n d w (ignore "w")
+ # dihedral_coeff dihedralType K n d w (ignore "w")
write_once("In Settings") {
- dihedral_coeff @dihedral:CCCC charmm -0.5 1 -180 0.0
- dihedral_coeff @dihedral:RCCR charmm -1.5 1 -180 0.0
+ dihedral_coeff @dihedral:CCCC -0.5 1 -180 0.0
+ dihedral_coeff @dihedral:RCCR -1.5 1 -180 0.0
} # write_once("In Settings")
- # LAMMPS supports a large number of force-field styles. We must select
- # which ones we need. This information belongs in the "In Init" section.
- # (Hybrid styles used for portability. These choices can be overridden later.)
-
- write_once("In Init") {
- # -- Default styles for "2bead" --
- # (Hybrid force fields were not necessary but are used for portability.)
- units real
- atom_style full
- bond_style hybrid harmonic
- angle_style hybrid harmonic
- dihedral_style hybrid charmm
- pair_style hybrid lj/cut 11.0
-
- # If charges are needed, (assuming biopolymers), try one of:
- #dielectric 80.0
- #pair_style hybrid lj/cut/coul/debye 0.1 11.0
- # or (for short distances, below a couple nm)
- #pair_style hybrid lj/charmm/coul/charmm/implicit 9.0 11.0
-
- pair_modify mix arithmetic
- special_bonds lj 0.0 0.0 0.0
- }
-
-
} # HPForceField
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..eca0a1b7f41944910a01eb84dd046b3773a0d5cd
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt
@@ -0,0 +1,17 @@
+
+This directory contains an example of a couarse-grained (vaguely protein-like)
+heteropolymer consisting of 14 residues, each of which has 2 atoms
+(one backbone atom, one residue atom.)
+
+There are two types of residues, H and P.
+The R-atom for the H residue are attracted to eachother.
+All other atoms are repulsive.
+
+Instructions on how to build LAMMPS input files and
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..8bf8e27648d1ed6928de2d4fc2feacf1999d38ae
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh
@@ -0,0 +1,20 @@
+# --- Running LAMMPS ---
+# -- Prerequisites: --
+# The "run.in.nvt" file is a LAMMPS input script containing
+# references to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+# system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+# -- Instructions: --
+# If "lmp_mpi" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_mpi -i run.in.nvt
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_mpi -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh
new file mode 100755
index 0000000000000000000000000000000000000000..cf22ee0fa1868664c5f3cc786d382d1b511097d5
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh
@@ -0,0 +1,23 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+ # run moltemplate
+
+ moltemplate.sh system.lt
+
+ # This will generate various files with names ending in *.in* and *.data.
+ # These files are the input files directly read by LAMMPS. Move them to
+ # the parent directory (or wherever you plan to run the simulation).
+
+ mv -f system.in* system.data ../
+
+ # Optional:
+ # The "./output_ttree/" directory is full of temporary files generated by
+ # moltemplate. They can be useful for debugging, but are usually thrown away.
+ rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt
new file mode 100644
index 0000000000000000000000000000000000000000..518df2c20a6b3a9ea7c31fd8edd40fd580bc721c
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt
@@ -0,0 +1,86 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+ topo readlammpsdata system.data full
+ animate write psf system.psf
+
+2)
+
+Later, to Load a trajectory in VMD:
+
+ Start VMD
+ Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+ (Don't close the window yet.)
+ -Browse to select the trajectory file.
+ If necessary, for "file type" select: "LAMMPS Trajectory"
+ Load it.
+
+ ---- A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below. I've been using this
+command in my LAMMPS scripts to create the trajectories:
+
+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers
+so that you can assign a molecule-ID number to each atom. (I think this
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format,
+(other formats like DCD work fine) I just mention dump files
+because these are the files I'm familiar with.
+
+3) ----- Wrap the coordinates to the unit cell
+ (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu Extensions->Tk Console
+d) Try entering these commands:
+
+ pbc wrap -compound res -all
+ pbc box
+
+ ----- Optional ----
+ It can help to shift the location of the periodic boundary box
+ To shift the box in the y direction (for example) do this:
+
+ pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.15 -0.05}
+ pbc box -shiftcenterrel {-0.05 -0.15 -0.05} -width 1.6 -style tubes
+
+ Distances are measured in units of box-length fractions, not Angstroms.
+
+ Alternately if you have a solute whose atoms are all of type 1,
+ then you can also try this to center the box around it:
+
+ pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4)
+ You should check if your periodic boundary conditions are too small.
+ To do that:
+ select Graphics->Representations menu option
+ click on the "Periodic" tab, and
+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so
+ that VMD recognizes the atom types, use something like:
+
+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_monomer.jpg b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_monomer.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_t=4850000_LR.jpg b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_t=4850000_LR.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.sh
new file mode 100755
index 0000000000000000000000000000000000000000..bcc5947b1fa03f5c5baa8423fef0d1a2eca76d0d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.sh
@@ -0,0 +1,6 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+moltemplate.sh system.lt
+
+# This will generate various files with names ending in *.in* and *.data.
+
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..3d9fdab3206440fd5a9b6d2917b03b3a2703d658
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt
@@ -0,0 +1,19 @@
+# In this example, we construct a large molecule ("Polymer")
+# from multiple smaller molecular subunits ("Monomer").
+# The "Monomer" molecule contains two atoms (type "CA", and "R")
+#
+# "Monomer"
+#
+# @R
+# |
+# @CA
+#
+# Eventually, we will connect multiple "Monomer" molecular subunits
+# together to form a polymer, as shown below:
+#
+# @R @R
+# | |
+# _@CA_ _@CA_
+# ... -.@CA-' `-@CA-' ` ...
+# | |
+# @R @R
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt
new file mode 100644
index 0000000000000000000000000000000000000000..8dfdf98a415c39f4e339a0f7ddbf899485f070cc
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt
@@ -0,0 +1,110 @@
+
+# Define a "ForceField" object.
+# A force field in moltemplate is any object containing mostly pair_coeff,
+# bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type",
+# "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges")
+# information. Later on when we define molecule objects, we can access all
+# of the atom types and force field parameters here using "inherits ForceField".
+# (See "monomer.lt" for example.)
+
+
+ForceField {
+
+
+ # LAMMPS supports a large number of "styles" (ie. equations for calculating
+ # forces between particles). At some point, we must eventually select the
+ # formulas we want to use. This can be done anywhere, but we might as
+ # well specify that now. Later on we will specify the parameters
+ # which go into these equations.
+
+ write_once("In Init") {
+ # -- Styles used in "ForceField" --
+ # -- (Changing these styles will change the formulas above) --
+ units real
+ atom_style full
+ bond_style harmonic
+ angle_style harmonic
+ dihedral_style charmm
+ pair_style lj/cut 11.0
+ }
+
+
+ # There are 2 atom types: "CA" and "R"
+ write_once("Data Masses") {
+ @atom:CA 13.0
+ @atom:R 50.0
+ }
+
+ # ---- 2-body (non-bonded) interactions: ----
+ # U(r) = 4*epsilon((sigma/r)^12 - (sigma/r)^6)
+ # (for details see http://lammps.sandia.gov/doc/pair_lj.html)
+ # atom-type atom-type epsilon sigma
+
+ write_once("In Settings") {
+ # Pairwise (non-bonded) interactions:
+ # atomType1 atomType2 epsilon sigma
+ pair_coeff @atom:CA @atom:CA 0.10 2.0
+ pair_coeff @atom:R @atom:R 0.50 3.6
+ # (Interactions between different atoms are determined by mixing rules.)
+ }
+
+ # ---- 2-body (bonded) interactions: ----
+ #
+ # Ubond(r) = k*(r-r0)^2
+ # (for details see http://lammps.sandia.gov/doc/bond_harmonic.html)
+ #
+ write_once("In Settings") {
+ # bond-type k r0
+ bond_coeff @bond:Sidechain 15.0 3.4
+ bond_coeff @bond:Backbone 15.0 3.7
+ }
+
+ # ---- 3-body angle (hinge) interactions: ----
+
+ # Rules for determining 3-body (angle) interactions by atom & bond type:
+ # angle-type atomType1 atomType2 atomType3 bondType1 bondType2
+
+ write_once("Data Angles By Type") {
+ @angle:Backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:*
+ @angle:Sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:*
+ }
+
+ # Force-field parameters for 3-body (angle) interactions:
+ #
+ # Uangle(theta) = k*(theta-theta0)^2
+ # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html)
+ #
+ write_once("In Settings") {
+ # angle-type k theta0
+ angle_coeff @angle:Backbone 30.00 114
+ angle_coeff @angle:Sidechain 30.00 132
+ }
+
+ # ---- 4-body dihedral interactions ----
+
+ # 4-body interactions in this example are listed by atomType
+ # Rules for determining 4-body (dihedral) interactions by atom & bond type:
+ write_once("Data Dihedrals By Type") {
+ # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3
+ @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:*
+ @dihedral:RCCR @atom:R @atom:CA @atom:CA @atom:R @bond:* @bond:* @bond:*
+ }
+
+ # The forumula used is:
+ #
+ # Udihedral(phi) = K * (1 + cos(n*phi - d))
+ #
+ # The d parameter is in degrees, K is in kcal/mol/rad^2.
+ # (for details, see http://lammps.sandia.gov/doc/dihedral_charmm.html)
+ #
+ # The corresponding command is
+ # dihedral_coeff dihedralType K n d w(ignored)
+
+ write_once("In Settings") {
+ dihedral_coeff @dihedral:CCCC -0.5 1 -180 0.0
+ dihedral_coeff @dihedral:RCCR -1.5 1 -180 0.0
+ }
+
+} # "ForceField"
+
+
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt
new file mode 100644
index 0000000000000000000000000000000000000000..286eb12ff4cdec2f12b69b83c6e1488849bb8415
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt
@@ -0,0 +1,20 @@
+import "forcefield.lt" # contains force-field parameters
+
+Monomer inherits ForceField {
+
+ write("Data Atoms") {
+ # atomId molId atomType charge x y z
+ $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000
+ $atom:r $mol:... @atom:R 0.0 0.000 4.4000 0.0000000
+ }
+ write("Data Bonds") {
+ # bond-id bond-type atom-id1 atom-id2
+ $bond:cr @bond:Sidechain $atom:ca $atom:r
+ }
+}
+
+
+
+# NOTE: The "..." in "$mol:..." tells moltemplate that this molecule is part
+# of a larger molecule, and to use the larger parent object's
+# molecule id number as it's own.
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt
new file mode 100644
index 0000000000000000000000000000000000000000..5ca8eb03e96e247cd9f758c98602eb0123c009b8
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt
@@ -0,0 +1,27 @@
+import "monomer.lt" # <-- defines "Monomer" and "ForceField"
+
+Polymer inherits ForceField {
+
+ # The next line is optional
+ create_var {$mol} # force all monomers to share the same molecule-ID
+
+ # Now create some monomers
+
+ mon1 = new Monomer
+ mon2 = new Monomer.rot(180.0, 1,0,0).move(3.2,0,0)
+ mon3 = new Monomer.move(6.4,0,0)
+ mon4 = new Monomer.rot(180.0, 1,0,0).move(9.6,0,0)
+ mon5 = new Monomer.move(12.8,0,0)
+ mon6 = new Monomer.rot(180.0, 1,0,0).move(16.0,0,0)
+ mon7 = new Monomer.move(19.2,0,0)
+
+ # Now, link the monomers together this way:
+ write("Data Bonds") {
+ $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca
+ $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca
+ $bond:backbone3 @bond:Backbone $atom:mon3/ca $atom:mon4/ca
+ $bond:backbone4 @bond:Backbone $atom:mon4/ca $atom:mon5/ca
+ $bond:backbone5 @bond:Backbone $atom:mon5/ca $atom:mon6/ca
+ $bond:backbone6 @bond:Backbone $atom:mon6/ca $atom:mon7/ca
+ }
+}
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt
new file mode 100644
index 0000000000000000000000000000000000000000..480f8c021648643484d79f00daae8dc7e694b656
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt
@@ -0,0 +1,29 @@
+import "polymer.lt"
+
+
+# Specify the periodic boundary conditions:
+write_once("Data Boundary") {
+ 0 90.0 xlo xhi
+ 0 90.0 ylo yhi
+ 0 90.0 zlo zhi
+}
+
+# Create 27 polymers in a rectangular grid
+
+polymers = new Polymer [3].move(0, 0, 30.0)
+ [3].move(0, 30.0, 0)
+ [3].move(30.0, 0, 0)
+
+
+
+# ------------ Optional: ------------
+# Now (for fun) shift some of the polymers
+# in the x direction by a distance of 20.0
+# Suppose we want to move the middle slice
+# (which has constant Z). We do that this way:
+# polymers[1][*][*].move(20,0,0)
+# more examples:
+# polymers[*][1][*].move(0,0,20)
+# polymers[*][*][1].move(0,20,0)
+
+
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt
new file mode 100644
index 0000000000000000000000000000000000000000..e9fdbf41fd08f63d90ee4bba4eb5d5ec11ffbde7
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt
@@ -0,0 +1,32 @@
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+
+timestep 2.0
+dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
+
+fix fxlan all langevin 300.0 300.0 5000.0 48279
+fix fxnve all nve
+
+
+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
+thermo 1000 # time interval for printing out "thermo" data
+
+run 40000000
+
+write_data system_after_nvt.data
+
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt
index a8a35339f5f2c1629defe228505f89f22c94aa1d..88c1f6e3226ccbe2e7cd8724cf1b8e72c0361016 100644
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt
+++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt
@@ -10,7 +10,10 @@
# ----------------------------------------------------------------------
-Monomer {
+import "polymer_forcefield.lt" # contains force-field parameters
+
+
+Monomer inherits ForceField {
# atom-id mol-id atom-type charge x y z
@@ -24,88 +27,14 @@ Monomer {
# be a part of a larger molecule, and (if so) to use the larger
# parent object's molecule id number as it's own
-
- # atom-type mass
-
- write_once("Data Masses") {
- @atom:CA 13.0
- @atom:R 50.0
- }
-
- # atom-type atom-type epsilon sigma
-
- write_once("In Settings") {
- pair_coeff @atom:CA @atom:CA 0.05 2.0
- pair_coeff @atom:R @atom:R 0.50 2.0
- }
-
# bond-id bond-type atom-id1 atom-id2
write("Data Bonds") {
$bond:CR1 @bond:sidechain $atom:CA $atom:R1
$bond:CR2 @bond:sidechain $atom:CA $atom:R2
}
-
- write_once("In Settings") {
- # bond-type k r0
- bond_coeff @bond:sidechain 30.0 1.2
- bond_coeff @bond:bb 30.0 2.0 # "bb" shorthand for "backbone"
- }
-
- # For a compound molecule consisting of smaller building blocks (such as a
- # polymer built from monomers), it is tedious to explicitly list all of the
- # angles, dihedrals in the entire molecule. Instead, you can define rules
- # for automatically generating all the angular interactions between bonded
- # atoms according to their connectivity and the atom/bond type.
- # Later, when you connect multiple monomers together to form a polymer,
- # appropriate bond-angle forces will be applied to these atoms automatically
- # (as well as dihedral and improper forces, if defined).
-
- # Rules for determining 3 and 4-body bonded interactions by type
-
- # angle-type atomType1 atomType2 atomType3 bondType1 bondType2
-
- write_once("Data Angles By Type") {
- @angle:backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:*
- @angle:sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:*
- @angle:RCR @atom:R @atom:CA @atom:R @bond:* @bond:*
- }
-
- # ("@angle:RCR" defines the angle between the R-C-R atoms within a monomer.
- # The other angular interactions are between atoms in neighboring monomers.)
-
-
- # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3
-
- write_once("Data Dihedrals By Type") {
- @dihedral:backbn @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:*
- }
-
- # Parameters for these new angular interactions must be defined. (I recommend
- # putting all force-field parameters (coeffs) in the "In Settings" section.)
-
- write_once("In Settings") {
- # angle-type k theta0
- angle_coeff @angle:backbone 50.00 160
- angle_coeff @angle:sidechain 50.00 120
- angle_coeff @angle:RCR 50.00 120
- # dihedral-type K1 K2 K3 K4
- dihedral_coeff @dihedral:backbn 1.411036 -0.271016 3.145034 0.0
- }
+ # atom-type mass
} # Monomer
-
-
-
-
-# -------------------------------------------------------------------------
-# Heteropolymers:
-#
-# There is a similar example for heteropolymers which is distributed online
-# bundled with the moltemplate software. It is named "2bead_heteropolymer",
-# and it demonstrates how to share backbone (CA) atoms, bonds and angles
-# (so that you don't have to define them seperately for each type of monomer).
-# -------------------------------------------------------------------------
-
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt
index 31a36d07ced22baa39a2eacce31e3c8d0b888ef7..5eae2abe29aa9ee046fda805eff219d7f2477656 100644
--- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt
+++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt
@@ -1,9 +1,9 @@
-import "monomer.lt"
+import "monomer.lt" # <-- defines "Monomer" and "ForceField"
-Polymer {
+Polymer inherits ForceField {
create_var {$mol} # optional:force all monomers to share the same molecule-ID
- # (The "Data Atoms" in Monomer must use "$mol:..." notation.)
+ #(The "Data Atoms" in Monomer must use "$mol:..." notation.)
# Make a chain of monomers
monomers = new Monomer [12].rot(180, 1,0,0).move(2.0, 0, 0)
@@ -29,4 +29,4 @@ Polymer {
# Angle, dihedral and improper interactions will be generated
-# automatically according to the instructions in "monomer.lt"
+# automatically according to the instructions in "forcefield.lt"
diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer_forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer_forcefield.lt
new file mode 100644
index 0000000000000000000000000000000000000000..ef7efe24e45ceb539186c8e4c278ce7f5ac6ce46
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer_forcefield.lt
@@ -0,0 +1,120 @@
+# Define a "ForceField" object.
+# A force field in moltemplate is any object containing mostly pair_coeff,
+# bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type",
+# "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges")
+# information. Later on when we define molecule objects, we can access all
+# of the atom types and force field parameters here using "inherits ForceField".
+# (See "monomer.lt" for example.)
+
+
+ForceField {
+
+ # LAMMPS supports a large number of "styles" (ie. equations for calculating
+ # forces between particles). At some point, we must eventually select the
+ # formulas we want to use. This can be done anywhere, but we might as
+ # well specify that now. Later on we will specify the parameters
+ # which go into these equations.
+
+ write_once("In Init") {
+ # -- Styles used in "ForceField" --
+ # -- (Changing these styles will change the formulas above) --
+ units real
+ atom_style full
+ bond_style harmonic
+ angle_style harmonic
+ dihedral_style opls
+ pair_style lj/cut 11.0
+ }
+
+
+ # There are 2 atom types: "CA" and "R"
+
+ write_once("Data Masses") {
+ @atom:CA 13.0
+ @atom:R 50.0
+ }
+
+ # ---- 2-body (non-bonded) interactions: ----
+ # U(r) = 4*epsilon((sigma/r)^12 - (sigma/r)^6)
+ # (for details see http://lammps.sandia.gov/doc/pair_lj.html)
+ # atom-type atom-type epsilon sigma
+
+ write_once("In Settings") {
+ pair_coeff @atom:CA @atom:CA 0.05 2.0
+ pair_coeff @atom:R @atom:R 0.50 2.0
+ # (Interactions between different atoms are determined by mixing rules.)
+ }
+
+ # ---- 2-body (bonded) interactions: ----
+ #
+ # Ubond(r) = k*(r-r0)^2
+ # (for details see http://lammps.sandia.gov/doc/bond_harmonic.html)
+ #
+ write_once("In Settings") {
+ # bond-type k r0
+ bond_coeff @bond:sidechain 30.0 1.2
+ bond_coeff @bond:bb 30.0 2.0 # "bb" shorthand for "backbone"
+ }
+
+ # For a compound molecule consisting of smaller building blocks (such as a
+ # polymer built from monomers), it is tedious to explicitly list all of the
+ # angles, dihedrals in the entire molecule. Instead, you can define rules
+ # for automatically generating all the angular interactions between bonded
+ # atoms according to their connectivity and the atom/bond type.
+ # Later, when you connect multiple monomers together to form a polymer,
+ # appropriate bond-angle forces will be applied to these atoms automatically
+ # (as well as dihedral and improper forces, if defined).
+
+ # ---- 3-body angle (hinge) interactions ----
+ # Rules for determining 3-body interactions by type
+
+ # angle-type atomType1 atomType2 atomType3 bondType1 bondType2
+
+ write_once("Data Angles By Type") {
+ @angle:backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:*
+ @angle:sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:*
+ @angle:RCR @atom:R @atom:CA @atom:R @bond:* @bond:*
+ }
+
+ # ("@angle:RCR" defines the angle between the R-C-R atoms within a monomer.
+ # The other angular interactions are between atoms in neighboring monomers.)
+
+ # Force-field parameters for 3-body (angle) interactions:
+ #
+ # Uangle(theta) = k*(theta-theta0)^2
+ # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html)
+ #
+ write_once("In Settings") {
+ # angle-type k theta0
+ angle_coeff @angle:backbone 50.00 160
+ angle_coeff @angle:sidechain 50.00 120
+ angle_coeff @angle:RCR 50.00 120
+ }
+
+ # ---- 4-body dihedral interactions ----
+
+ # Rules for determining 4-body (dihedral) interactions by atom & bond type:
+ # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3
+
+ write_once("Data Dihedrals By Type") {
+ @dihedral:backbn @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:*
+ }
+ # (A more realistic force field would have more dihedral and angle types)
+
+
+ # The forumula used for dihedral interactions is:
+ #
+ # Udihedral(phi) = (K1/2)*(1+cos(phi)) + (K2/2)*(1+cos(2*phi)) +
+ # ... (K3/2)*(1+cos(3*phi)) + (K4/2)*(1+cos(4*phi))
+ # (for details, see http://lammps.sandia.gov/doc/dihedral_opls.html)
+ #
+ # The corresponding command is
+
+ write_once("In Settings") {
+ # dihedral-type K1 K2 K3 K4
+ dihedral_coeff @dihedral:backbn 1.411036 -0.271016 3.145034 0.0
+ }
+
+} # "ForceField"
+
+
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c3c4faecb190332c8b7f633ea172f115eddbd9d9
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt
@@ -0,0 +1,20 @@
+# CG model of benzene where each molecule is represented as an ellipsoid
+# and the intermolecular interactions are described with the Gay-Berne potential
+#
+# Do not expect realistic behaviour from this example.
+# The long-range electrostatic interactions are missing.
+#
+# To build the files which LAMMPS needs, follow the instructions in
+# README_setup.sh
+#
+# To run the simulation in LAMMPS, follow the instructions in:
+# README_run.sh
+#
+# Finally, to view the simulation results in OVITO, follow the instructions in:
+# README_visualization_OVITO.txt
+# README_visualization_OVITO_ellipsoids.png
+#
+#
+# This example was provided by Otello M. Roscion (U.Southampton)
+# and Matteo Ricci(U.Bologna) Many thanks for editing and debugging
+# moltemplate code to get this working!
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..91e79124e1f8ec4b25bb961b1e8cf0ee77266c88
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh
@@ -0,0 +1,20 @@
+# --- Running LAMMPS ---
+#
+# The file "run.in.npt" is a LAMMPS
+# input script which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+# system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+# -- Instructions: --
+# If "lmp_mpi" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+lmp_mpi -i run.in.npt # simulation at constant pressure
+
+# (Note: The "lmp_mpi" program is also frequently called "lmp_ubuntu",
+# and has many other names depending upon how it was compiled.)
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_mpi -i run.in.npt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh
new file mode 100755
index 0000000000000000000000000000000000000000..3a5a6d2e67c268a7922e56aeb84743408b3779a6
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh
@@ -0,0 +1,19 @@
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+ # Run moltemplate with the "-allow-wildcards" and "-nocheck" arguments
+ # as well as a custom -atomstyle
+
+ moltemplate.sh -atomstyle "atomid atomtype flag density x y z" system.lt \
+ -allow-wildcards -nocheck
+
+ # This will generate various files with names ending in *.in* and *.data.
+ # Move them to the directory where you plan to run LAMMPS (in this case "../")
+ mv -f system.data system.in* ../
+
+ # Optional:
+ # The "./output_ttree/" directory is full of temporary files generated by
+ # moltemplate. They can be useful for debugging, but are usually thrown away.
+ rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt
new file mode 100644
index 0000000000000000000000000000000000000000..cd2498b1a15cde0c4d41767207b3279b935fb145
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt
@@ -0,0 +1,12 @@
+You can visualize the trajectory (dump file) with the program OVITO (www.ovito.org). You will have to define few parameters, thought. Invoke ovito using:
+
+ovito traj.lammpstrj
+
+On the right panel of ovito, under the section "LAMMPS dump" click on the button "Edit column mapping" and enter the fields as specified in the attached png file. On the same panel, tick "File contains a time series" to display the entire trajectory.
+
+A screenshot of these settings is available:
+README_visualization_OVITO_ellipsoids.png
+
+
+Otello M. Roscioni
+roscioni@gmail.com
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO_ellipsoids.png b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO_ellipsoids.png
new file mode 100644
index 0000000000000000000000000000000000000000..15e5e77c4bb87793f3e7a9cfe81b5be5616dc39b
Binary files /dev/null and b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO_ellipsoids.png differ
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/benzene_cg_ellipsoid.png b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/benzene_cg_ellipsoid.png
new file mode 100644
index 0000000000000000000000000000000000000000..89629bde4840d81a79c07a3d65c0ff48c3cd7cf3
Binary files /dev/null and b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/benzene_cg_ellipsoid.png differ
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/t=0.jpg b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/t=0.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..b3514f4c8ab106b4a72227760638be21f692812a
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diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/t=14900.jpg b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/t=14900.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..7c35039c01494d4d4aba7383d81b9b1d0187859e
Binary files /dev/null and b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/t=14900.jpg differ
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/benzene_cg.lt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/benzene_cg.lt
new file mode 100644
index 0000000000000000000000000000000000000000..036847ea4a4c41de412b0b5ad1c019ebc48f1ef2
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/benzene_cg.lt
@@ -0,0 +1,62 @@
+# CG model of benzene where each molecule is represented as an ellipsoid
+# and the intermolecular interactions are described with the Gay-Berne potential
+#
+# Do not expect a physical behaviour from this sample: long-range electrostatic
+# interactions are missing.
+#
+# Otello M. Roscioni
+# roscioni@gmail.com
+
+# Run with the command:
+# moltemplate.sh -atomstyle "atomid atomtype flag density x y z" system.lt -allow-wildcards -nocheck
+
+
+BENZ {
+
+ # atom-ID atom-type ellipsoidflag density x y z
+ write("Data Atoms"){
+ $atom:ben @atom:b1 1 1.14337 0.0 0.0 0.0
+ }
+
+ # atom-ID width1 width2 width3 qw qx qy qz
+ write("Data Ellipsoids"){
+ $atom:ben 6.3888 6.3888 3.1967 1.0 0.0 0.0 0.0
+ }
+
+ write_once("In Init") {
+ units real
+ atom_style ellipsoid
+ pair_style gayberne 1.0 1.0 -3.0 25.0
+ pair_modify mix arithmetic
+
+ # Neighbour list. (Can be overridden)
+ neighbor 1.0 bin
+ neigh_modify check yes one 5000
+ }
+
+
+ write_once("In Settings") {
+ # Gay-Berne parameters.
+ pair_coeff @atom:b1 @atom:b1 1.0 3.7275 0.7797 0.7797 3.6200 0.7797 0.7797 3.6200 25.0
+ }
+
+
+ write_once("In Settings") { # <-- append to "In Settings"
+
+ # It's probably useful to put the following computes and settings here since
+ # I imagine that most people who use this model would find them useful:
+
+ compute q all property/atom quatw quati quatj quatk
+ compute shape all property/atom shapex shapey shapez
+ compute temp_trasl all temp
+ compute temp_rototrasl all temp/asphere dof all
+ compute press_trasl all pressure temp_trasl
+ compute myMSD all msd com yes
+
+ # Modify temperature to include ellipsoidal degrees of freedom.
+ thermo_modify temp temp_rototrasl
+ thermo_modify press press_trasl
+ }
+
+} #BENZ
+
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/system.lt
new file mode 100644
index 0000000000000000000000000000000000000000..00d669063b5d4e5d76786ea93ead62d665e73c39
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/system.lt
@@ -0,0 +1,24 @@
+# Run with the command:
+# moltemplate.sh -atomstyle "atomid atomtype flag density x y z" benzene_sample01.lt -allow-wildcards -nocheck
+
+import "benzene_cg.lt"
+
+# Specify the periodic boundary conditions:
+write_once("Data Boundary") {
+ 0 35.0 xlo xhi
+ 0 35.0 ylo yhi
+ 0 35.0 zlo zhi
+}
+
+bulk = new BENZ [5].move(7, 0, 0)
+ [5].move(0, 7, 0).rot(10,0,1,0)
+ [5].move(0, 0, 7)
+
+# NOTE:
+# I included a .rot() rotation command above in order to demonstrate
+# that moltemplate can control ellipsoid orientation as well as position.
+# Unfortunately, this example may be difficult to understand. Explanation:
+# When ".rot(10,0,1,0)" appears in the middle of a 3-D array declaration,
+# it applies a rotation of 10 degrees around the y axis ("0,1,0", into the
+# screen) each time the middle index ("j" in "BENZ[i][j][k]") increases by one.
+# This will cause the k-columns to be twisted around the y axis as y increases.
diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/run.in b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/run.in
new file mode 100644
index 0000000000000000000000000000000000000000..94ad81659be2b774425727309ca29ec866ddfa30
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/run.in
@@ -0,0 +1,37 @@
+# PREREQUISITES:
+#
+# You must use moltemplate.sh (& packmol?) to create 3 files:
+# system.data system.in.init system.in.settings
+#
+# See "README_setup.sh" for instructions how to use moltemplate.sh
+# Note: This input script file only covers equilibration of the system.
+#
+# ------------------------------- Initialization Section --------------------
+
+include "system.in.init"
+boundary p p p
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data "system.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include "system.in.settings"
+
+# ------------------------------- Run Section -------------------------------
+
+# Output:
+thermo 100
+thermo_style custom step etotal evdwl ke pe temp press vol density &
+ c_myMSD[1] c_myMSD[2] c_myMSD[3] c_myMSD[4] cpu
+dump 1 all custom 100 traj.lammpstrj &
+id type x y z c_q[1] c_q[2] c_q[3] c_q[4] &
+c_shape[1] c_shape[2] c_shape[3] &
+angmomx angmomy angmomz
+
+# Dynamics:
+timestep 10.0
+fix 2 all npt/asphere temp 300. 300. 1000. iso 1. 1. 10000.
+fix_modify 2 press press_trasl
+run 20000
diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.min b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.min
index 2fc8fbba759b53abe2eecd9c8cdf025d18913360..9e1ccb360ae99e5ab8e9ecd55152300e15d93699 100644
--- a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.min
+++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.min
@@ -28,7 +28,7 @@ include system.in.settings
# -- Run section --
-dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
+dump 1 all custom 50 traj.lammpstrj id mol type x y z ix iy iz
minimize 1.0e-5 1.0e-7 500 2000
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt
index 019911c19b8e5ce3fd0096b04ee2fd4fc7f40172..1f0f0f61b58f3fad880fe28429b44a551c5756d6 100644
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt
+++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt
@@ -6,18 +6,6 @@
SPCE {
- write_once("In Init") {
- # -- Default styles (for solo "SPCE" water) --
- units real
- atom_style full
- # (Hybrid force fields were not necessary but are used for portability.)
- pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
- bond_style hybrid harmonic
- angle_style hybrid harmonic
- kspace_style pppm 0.0001
- pair_modify mix arithmetic
- }
-
write("Data Atoms") {
$atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000
$atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590
@@ -39,14 +27,26 @@ SPCE {
}
write_once("In Settings") {
- bond_coeff @bond:OH harmonic 1000.0 1.0
- angle_coeff @angle:HOH harmonic 1000.0 109.47
+ bond_coeff @bond:OH harmonic 600.0 1.0
+ angle_coeff @angle:HOH harmonic 75.0 109.47
pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166
- pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058
+ pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 0.0
group spce type @atom:O @atom:H
fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
# (Remember to "unfix" fShakeSPCE during minimization.)
}
+ write_once("In Init") {
+ # -- Default styles (for solo "SPCE" water) --
+ units real
+ atom_style full
+ # (Hybrid force fields were not necessary but are used for portability.)
+ pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
+ bond_style hybrid harmonic
+ angle_style hybrid harmonic
+ kspace_style pppm 0.0001
+ #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED!
+ }
+
} # end of definition of "SPCE" water molecule type
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README.txt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..5f5fd61bd3135c3adf713a63a6689a42f9745f02
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README.txt
@@ -0,0 +1,25 @@
+This example using the electron Force Field (eFF) was created by
+Andres Jaramillo-Botero and distributed with LAMMPS in the
+"examples/USERS/eff/CH4" subdirectory.
+The files from that example were converted into moltemplate format using
+"ltemplify.py" and then edited by hand (to rename the atom types,
+and replace all of the "pair_coeff ..." commands with "pair_coeff * *")
+
+
+--- Original README: ---
+Methane, valence electron ionization and full molecule tests (spe, dynamics).
+Note: electron mass set to 1
+
+
+-----
+WARNING: Regarding the "run.in.ch4_ionized" file
+ As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command
+ located in "orig_files/in.ch4_ionized.dynamics" (as well as the
+ files "moltemplate_files/ch4_ionized.lt" and "system.in.settings",
+ which are both derived from it) causes LAMMPS to hang.
+ Running LAMMPS on Andres' original eFF example has the same behavior.
+ This appears to be an eFF/LAMMPS issue (not a moltemplate issue).
+ The "pair_style eff/cut 100" command works, so
+ try reducing the cutoff (or ask Andres Jaramillo-Botero for help).
+ Please let me know if you solve this issue (jewett.aij -at- g mail)
+
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_run.sh b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_run.sh
new file mode 100644
index 0000000000000000000000000000000000000000..527ff194424bda3a3ff0f46b126d1dc67a9be13f
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_run.sh
@@ -0,0 +1,3 @@
+
+lmp_mpi -i run.in.ch4
+
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_setup.sh b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_setup.sh
new file mode 100644
index 0000000000000000000000000000000000000000..8433d10fa285e72cc21c2853e37a29198d82e2ab
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_setup.sh
@@ -0,0 +1,14 @@
+cd moltemplate_files/
+
+ moltemplate.sh -atomstyle electron system_ch4.lt
+
+ # This will generate 3 files:
+ # "system_ch4.data", "system_ch4.in.init", "system_ch4.in.settings"
+
+ mv -f system_ch4.data system_ch4.in.init system_ch4.in.settings ../
+
+ # optional: delete temporary files
+
+ rm -rf output_ttree
+
+cd ../
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4.lt
new file mode 100644
index 0000000000000000000000000000000000000000..b5989e5a1b951b2ab3e93b565f70fe10c67a4ec2
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4.lt
@@ -0,0 +1,45 @@
+
+CH4 {
+
+ write_once("Data Masses") {
+ @atom:C 12.01070
+ @atom:H 1.000794
+ @atom:e 1.000000
+ }
+
+ # id type q spin eradius x y z
+
+ write("Data Atoms") {
+ $atom:c @atom:C 6.0 0 0.0 0.0 0.0 0.0
+ $atom:h1 @atom:H 1.0 0 0.0 1.0 1.0 1.0
+ $atom:h2 @atom:H 1.0 0 0.0 -1.0 -1.0 1.0
+ $atom:h3 @atom:H 1.0 0 0.0 1.0 -1.0 -1.0
+ $atom:h4 @atom:H 1.0 0 0.0 -1.0 1.0 -1.0
+ $atom:esr @atom:e 0.0 -1 0.5 0.0 0.0 0.0
+ $atom:esR1 @atom:e 0.0 -1 1.0 1.0 1.0 1.0
+ $atom:esR2 @atom:e 0.0 -1 1.0 -1.0 -1.0 1.0
+ $atom:esR3 @atom:e 0.0 -1 1.0 1.0 -1.0 -1.0
+ $atom:esR4 @atom:e 0.0 -1 1.0 -1.0 1.0 -1.0
+ $atom:eSr @atom:e 0.0 1 0.5 0.0 0.0 0.0
+ $atom:eSR1 @atom:e 0.0 1 1.0 1.0 1.0 1.0
+ $atom:eSR2 @atom:e 0.0 1 1.0 -1.0 -1.0 1.0
+ $atom:eSR2 @atom:e 0.0 1 1.0 1.0 -1.0 -1.0
+ $atom:eSR3 @atom:e 0.0 1 1.0 -1.0 1.0 -1.0
+ }
+
+ # -- styles and force-field parameters --
+ # (these can be overridden later)
+
+ write_once("In Init") {
+ atom_style electron
+ units electron
+ pair_style eff/cut 100.0
+ newton on
+ comm_modify vel yes
+ }
+ write_once("In Settings") {
+ pair_coeff * *
+ }
+
+} # end of "CH4" object definition
+
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4_ionized.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4_ionized.lt
new file mode 100644
index 0000000000000000000000000000000000000000..62865418e8ce7190fddfd08c24eb84d61d11dd7f
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4_ionized.lt
@@ -0,0 +1,55 @@
+# WARNING: As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command
+# located in "orig_files/in.ch4_ionized.dynamics" (as well as the
+# files "moltemplate_files/ch4_ionized.lt" (this file)
+# ...causes LAMMPS to hang.
+# Running LAMMPS on Andres' original eFF example has the same behavior.
+# This appears to be an eFF/LAMMPS issue, not a moltemplate issue.
+# The "pair_style eff/cut 100" command works, so
+# try reducing the cutoff (or ask Andres Jaramillo-Botero for help).
+# Please let me know if you solve this issue (jewett.aij -at- g mail )
+
+
+CH4_ionized {
+
+ write_once("Data Masses") {
+ @atom:C 12.01070
+ @atom:H 1.000794
+ @atom:e 1.000000
+ }
+
+ # id type q spin eradius x y z
+
+ write("Data Atoms") {
+ $atom:c @atom:C 6.000000 0 0.0 0.000000 -0.000000 0.000000
+ $atom:h1 @atom:H 1.000000 0 0.0 1.247211 1.247211 1.247211
+ $atom:h2 @atom:H 1.000000 0 0.0 -1.247211 -1.247211 1.247211
+ $atom:h3 @atom:H 1.000000 0 0.0 1.247211 -1.247211 -1.247211
+ $atom:h4 @atom:H 1.000000 0 0.0 -1.247211 1.247211 -1.247211
+ $atom:esr @atom:e 0.000000 -1 0.329128 -0.000000 0.000000 -0.000000
+ $atom:esR1 @atom:e 0.000000 -1 1.486181 0.979221 0.979221 0.979221
+ $atom:esR2 @atom:e 0.000000 -1 1.486181 -0.979221 -0.979221 0.979221
+ $atom:esR3 @atom:e 0.000000 -1 1.486181 0.979221 -0.979221 -0.979221
+ $atom:esR4 @atom:e 0.000000 -1 1.486181 -0.979221 0.979221 -0.979221
+ $atom:eSr @atom:e 0.000000 1 0.329128 -0.000000 0.000000 0.000000
+ $atom:eSR1 @atom:e 0.000000 1 1.486181 -0.979221 -0.979221 0.979221
+ $atom:eSR2 @atom:e 0.000000 1 1.486181 0.979221 -0.979221 -0.979221
+ $atom:eSR3 @atom:e 0.000000 1 1.486181 -0.979221 0.979221 -0.979221
+ }
+
+ # -- styles and force-field parameters --
+ # (these can be overridden later)
+
+ write_once("In Init") {
+ atom_style electron
+ units electron
+ pair_style eff/cut 5000.0 0 0
+ newton on
+ comm_modify vel yes
+ }
+
+ write_once("In Settings") {
+ pair_coeff * *
+ }
+
+} # end of "CH4_ionized" object definition
+
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.in b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.in
new file mode 100644
index 0000000000000000000000000000000000000000..8ba9365a9bfa6aaee2452ed566cdeb74f6ac24ae
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.in
@@ -0,0 +1,42 @@
+
+
+# ----------------- Init Section -----------------
+
+include "system_ch4.in.init"
+
+
+# ----------------- Atom Definition Section -----------------
+
+read_data "system_ch4.data"
+
+# ----------------- Settings Section -----------------
+
+include "system_ch4.in.settings"
+
+
+# ----------------- Run Section -----------------
+
+# The lines above define the system you want to simulate.
+# What you do next is up to you.
+# Typically a user would minimize and equilibrate
+# the system using commands similar to the following:
+# ---- examples ----
+#
+# -- minimize --
+# minimize 1.0e-5 1.0e-7 1000 10000
+# (Note: Some fixes, for example "shake", interfere with the minimize command,
+# You can use the "unfix" command to disable them before minimization.)
+# -- declare time step for normal MD --
+# timestep 1.0
+# -- run at constant pressure (Nose-Hoover)--
+# fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
+# -- ALTERNATELY, run at constant volume (Nose-Hoover) --
+# fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+# -- ALTERNATELY, run at constant volume using Langevin dynamics. --
+# -- (This is good for sparse CG polymers in implicit solvent.) --
+# fix fxLAN all langevin 300.0 300.0 5000 48279
+# fix fxNVE all nve #(<--needed by fix langevin)
+# -- Now, finally run the simulation --
+# run 50000
+# ---- (end of examples) ----
+
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.lt
new file mode 100644
index 0000000000000000000000000000000000000000..3b0e6d7894fecf19352a36ce2e38043a163fc5d6
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.lt
@@ -0,0 +1,28 @@
+
+import "ch4.lt" # <-- defines "CH4"
+
+
+# instantiate one or more copies of the "CH4" object:
+
+# Instantiate two copies of CH4:
+
+molecule1 = new CH4.move(-5.0,0,0)
+molecule2 = new CH4.move(5.0,0,0)
+# : : :
+
+
+# alternate example:
+# instantiate 2*2*2 = 8 copies, separated by 10.0 in each direction:
+# molecules = new CH4 [2].move(0,0,10) [2].move(0,10,0) [2].move(10,0,0)
+# molecules[*][*][*].move(-5,-5,-5)
+
+
+# optional "Boundary" (goes in header of generated DATA file)
+# (-200 200 by default)
+
+write_once("Data Boundary") {
+ -500.0 500.0 xlo xhi
+ -500.0 500.0 ylo yhi
+ -500.0 500.0 zlo zhi
+}
+
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4_ionized.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4_ionized.lt
new file mode 100644
index 0000000000000000000000000000000000000000..cd44be380e014233410bb50fde9837807feedd16
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4_ionized.lt
@@ -0,0 +1,29 @@
+
+import "ch4.lt" # <-- defines "CH4"
+import "ch4_ionized.lt" # <-- defines "CH4_ionized"
+
+
+# instantiate one or more copies of the "CH4" object:
+
+# Instantiate two copies of CH4:
+
+molecule1 = new CH4_ionized.move(-5.0,0,0)
+molecule2 = new CH4_ionized.move(5.0,0,0)
+# : : :
+
+
+# alternate example:
+# instantiate 2*2*2 = 8 copies, separated by 10.0 in each direction:
+# molecules = new CH4 [2].move(0,0,10) [2].move(0,10,0) [2].move(10,0,0)
+# molecules[*][*][*].move(-5,-5,-5)
+
+
+# optional "Boundary" (goes in header of generated DATA file)
+# (-200 200 by default)
+
+write_once("Data Boundary") {
+ -500.0 500.0 xlo xhi
+ -500.0 500.0 ylo yhi
+ -500.0 500.0 zlo zhi
+}
+
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/README b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/README
new file mode 100644
index 0000000000000000000000000000000000000000..20714b24c0bf66bee997600a265e54fce8f89870
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/README
@@ -0,0 +1,2 @@
+Methane, valence electron ionization and full molecule tests (spe, min, dynamics).
+Note: electron mass set to 1
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4 b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4
new file mode 100644
index 0000000000000000000000000000000000000000..ebe29be4ed1c5080df4083c959aaeda2ab8f6c4d
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4
@@ -0,0 +1,32 @@
+Created by AJB
+
+15 atoms
+3 atom types
+
+-500.0 500.0 xlo xhi
+-500.0 500.0 ylo yhi
+-500.0 500.0 zlo zhi
+
+Masses
+
+1 12.01070 # C nuclei mass
+2 1.000794 # H nuclei mass
+3 1.000000 # electron mass
+
+Atoms
+#id|type|q|spin|eradius|x|y|z|
+1 1 6.0 0 0.0 0.0 0.0 0.0
+2 2 1.0 0 0.0 1.0 1.0 1.0
+3 2 1.0 0 0.0 -1.0 -1.0 1.0
+4 2 1.0 0 0.0 1.0 -1.0 -1.0
+5 2 1.0 0 0.0 -1.0 1.0 -1.0
+6 3 0.0 -1 0.5 0.0 0.0 0.0
+7 3 0.0 -1 1.0 1.0 1.0 1.0
+8 3 0.0 -1 1.0 -1.0 -1.0 1.0
+9 3 0.0 -1 1.0 1.0 -1.0 -1.0
+10 3 0.0 -1 1.0 -1.0 1.0 -1.0
+11 3 0.0 1 0.5 0.0 0.0 0.0
+12 3 0.0 1 1.0 1.0 1.0 1.0
+13 3 0.0 1 1.0 -1.0 -1.0 1.0
+14 3 0.0 1 1.0 1.0 -1.0 -1.0
+15 3 0.0 1 1.0 -1.0 1.0 -1.0
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4_ionized b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4_ionized
new file mode 100644
index 0000000000000000000000000000000000000000..8c21a281a1ee8dc02819ab9ffc44246767633731
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4_ionized
@@ -0,0 +1,31 @@
+Created by AJB
+
+14 atoms
+3 atom types
+
+-5000.0 5000.0 xlo xhi
+-5000.0 5000.0 ylo yhi
+-5000.0 5000.0 zlo zhi
+
+Masses
+
+1 12.01070 # C nuclei mass
+2 1.000794 # H nuclei mass
+3 1.000000 # electron mass
+
+Atoms
+
+1 1 6.000000 0 0.0 0.000000 -0.000000 0.000000
+2 2 1.000000 0 0.0 1.247211 1.247211 1.247211
+3 2 1.000000 0 0.0 -1.247211 -1.247211 1.247211
+4 2 1.000000 0 0.0 1.247211 -1.247211 -1.247211
+5 2 1.000000 0 0.0 -1.247211 1.247211 -1.247211
+6 3 0.000000 -1 0.329128 -0.000000 0.000000 -0.000000
+7 3 0.000000 -1 1.486181 0.979221 0.979221 0.979221
+8 3 0.000000 -1 1.486181 -0.979221 -0.979221 0.979221
+9 3 0.000000 -1 1.486181 0.979221 -0.979221 -0.979221
+10 3 0.000000 -1 1.486181 -0.979221 0.979221 -0.979221
+11 3 0.000000 1 0.329128 -0.000000 0.000000 0.000000
+12 3 0.000000 1 1.486181 -0.979221 -0.979221 0.979221
+13 3 0.000000 1 1.486181 0.979221 -0.979221 -0.979221
+14 3 0.000000 1 1.486181 -0.979221 0.979221 -0.979221
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.dynamics b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.dynamics
new file mode 100644
index 0000000000000000000000000000000000000000..2536fa8f4817aaff8fbc1d8b3dcdefa05f6df8c5
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.dynamics
@@ -0,0 +1,41 @@
+variable sname index ch4
+log ${sname}.nve.log
+
+units electron
+newton on
+boundary f f f
+
+atom_style electron
+
+read_data data.${sname}
+
+pair_style eff/cut 100.0
+pair_coeff * *
+
+comm_modify vel yes
+
+# Minimize
+min_style cg
+compute 1 all property/atom spin eradius
+dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z
+min_modify line quadratic dmax 0.1
+minimize 0 1.0e-6 1000 10000
+
+# Dynamics
+
+compute effTemp all temp/eff
+
+thermo 1000
+thermo_style custom step pe temp press
+thermo_modify temp effTemp
+
+velocity all create 300.0 4928459 dist gaussian rot yes mom yes
+
+timestep 0.005
+fix 1 all nve/eff
+
+# the custom dump includes the radii
+dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z
+dump 3 all xyz 1000 ${sname}.nve.xyz
+
+run 100000
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.min b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.min
new file mode 100644
index 0000000000000000000000000000000000000000..69b7c15bd4f6065b445d3ed2740a7ad932647bdb
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.min
@@ -0,0 +1,32 @@
+variable sname index ch4
+log ${sname}.nve.log
+
+units electron
+newton on
+boundary f f f
+
+atom_style electron
+
+read_data data.${sname}
+
+pair_style eff/cut 100.0
+pair_coeff * *
+
+comm_modify vel yes
+
+compute effTemp all temp/eff
+
+compute energies all pair eff/cut
+variable eke equal c_energies[1]
+variable epauli equal c_energies[2]
+variable ecoul equal c_energies[3]
+variable erres equal c_energies[4]
+
+thermo 1
+thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres
+
+min_style cg
+compute 1 all property/atom spin eradius erforce
+dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
+minimize 0 1e-6 2000 4000
+
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4_ionized.dynamics b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4_ionized.dynamics
new file mode 100644
index 0000000000000000000000000000000000000000..14f214296fb65c750e43a0012f913e8e48bc2671
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4_ionized.dynamics
@@ -0,0 +1,42 @@
+variable sname index ch4_ionized
+log ${sname}.nvt.log
+
+units electron
+newton on
+boundary f f f
+
+atom_style electron
+
+read_data data.${sname}
+
+pair_style eff/cut 5000.0 0 0
+pair_coeff * *
+
+comm_modify vel yes
+
+# minimize
+min_style cg
+min_modify line quadratic
+minimize 0 1.0e-6 10000 100000
+
+# dynamics
+compute effTemp all temp/eff
+
+thermo 100
+thermo_style custom step etotal pe ke temp press
+thermo_modify temp effTemp
+
+# equilibrate
+timestep 0.001
+fix 1 all nvt/eff temp 300.0 300.0 0.1
+
+# the custom dump includes the radii
+compute 1 all property/atom spin eradius
+dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2]
+dump 2 all xyz 100 ${sname}.nvt.xyz
+
+run 1000000
+
+fix 2 all nve/eff
+
+run 1000000
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4 b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4
new file mode 100644
index 0000000000000000000000000000000000000000..a82260876806b6184b4a59cb87c2d22822f22060
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4
@@ -0,0 +1,49 @@
+# PREREQUISITES:
+# system_ch4.data, system_ch4.in.init, system.in.settings
+# Generate these files using:
+# cd moltemplate_files/
+# moltemplate.sh -atomstyle electron system_ch4.lt
+
+
+variable sname index ch4
+log ${sname}.nve.log
+
+
+boundary f f f
+include system_${sname}.in.init
+
+
+read_data system_${sname}.data
+
+
+include system_${sname}.in.settings
+
+
+
+# Minimize
+
+min_style cg
+compute 1 all property/atom spin eradius
+dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z
+min_modify line quadratic dmax 0.1
+minimize 0 1.0e-6 1000 10000
+
+
+# Dynamics
+
+compute effTemp all temp/eff
+
+thermo 1000
+thermo_style custom step pe temp press
+thermo_modify temp effTemp
+
+velocity all create 300.0 4928459 dist gaussian rot yes mom yes
+
+timestep 0.005
+fix 1 all nve/eff
+
+# the custom dump includes the radii
+dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z
+dump 3 all xyz 1000 ${sname}.nve.xyz
+
+run 100000
diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4_ionized b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4_ionized
new file mode 100644
index 0000000000000000000000000000000000000000..73e93b1cd2a87f1d20159a2df6d6b1f3110b5cb7
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4_ionized
@@ -0,0 +1,62 @@
+# PREREQUISITES:
+# system_ch4_ionized.data, system_ch4_ionized.in.init, system.in.settings
+# Generate these files using:
+# cd moltemplate_files/
+# moltemplate.sh -atomstyle electron system_ch4_ionized.lt
+
+# WARNING: As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command
+# located in "orig_files/in.ch4_ionized.dynamics" (as well as the
+# files "moltemplate_files/ch4_ionized.lt" and "system.in.settings",
+# which are both derived from it) causes LAMMPS to hang.
+# Running LAMMPS on Andres' original eFF example has the same behavior.
+# This appears to be an eFF/LAMMPS issue, not a moltemplate issue.
+# The "pair_style eff/cut 100" command works, so
+# try reducing the cutoff (or ask Andres Jaramillo-Botero for help).
+# Please let me know if you solve this issue (jewett.aij -at- g mail )
+
+
+variable sname index ch4
+log ${sname}.nve.log
+
+
+boundary f f f
+include system_${sname}.in.init
+
+
+read_data system_${sname}.data
+
+
+include system_${sname}.in.settings
+
+
+
+# Minimize
+
+min_style cg
+min_modify line quadratic
+minimize 0 1.0e-6 10000 100000
+
+
+
+# Dynamics
+
+compute effTemp all temp/eff
+
+thermo 100
+thermo_style custom step etotal pe ke temp press
+thermo_modify temp effTemp
+
+# Equilibrate
+timestep 0.001
+fix 1 all nvt/eff temp 300.0 300.0 0.1
+
+# the custom dump includes the radii
+compute 1 all property/atom spin eradius
+dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2]
+dump 2 all xyz 100 ${sname}.nvt.xyz
+
+run 1000000
+
+fix 2 all nve/eff
+
+run 1000000
diff --git a/tools/moltemplate/moltemplate/__init__.py b/tools/moltemplate/moltemplate/__init__.py
index b9601769e1f1d1d62ac8e0c28facb6f1b9263047..ccd228a8c1dee865d244e181c86427e7aad3a2a1 100644
--- a/tools/moltemplate/moltemplate/__init__.py
+++ b/tools/moltemplate/moltemplate/__init__.py
@@ -1,11 +1,11 @@
from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \
StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \
PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \
- WriteVarBindingsFile, StaticObj, InstanceObj, \
+ WriteVarBindingsFile, StaticObj, InstanceObj, ExtractFormattingCommands, \
BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render
from .ttree_lex import TtreeShlex, split, LineLex, SplitQuotedString, \
EscCharStrToChar, SafelyEncodeString, RemoveOuterQuotes, MaxLenStr, \
- HasWildCard, InputError, ErrorLeader, SrcLoc, OSrcLoc, TextBlock, VarRef, \
+ HasWildcard, InputError, ErrorLeader, SrcLoc, OSrcLoc, TextBlock, VarRef, \
VarNPtr, VarBinding, SplitTemplate, SplitTemplateMulti, TableFromTemplate, \
ExtractCatName, DeleteLinesWithBadVars, TemplateLexer
from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid, \
diff --git a/tools/moltemplate/moltemplate/bonds_by_type.py b/tools/moltemplate/moltemplate/bonds_by_type.py
index 6b36911f21d65d4dff6a222e9443370fdc6f3290..3df4a26582472c2af995fcb53b050de167e05a76 100755
--- a/tools/moltemplate/moltemplate/bonds_by_type.py
+++ b/tools/moltemplate/moltemplate/bonds_by_type.py
@@ -32,7 +32,7 @@ import sys
try:
from . import ttree_lex
from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
import ttree_lex
from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
diff --git a/tools/moltemplate/moltemplate/charge_by_bond.py b/tools/moltemplate/moltemplate/charge_by_bond.py
index b8d7c756461d2d4229b871d7ee030e9390e92ab7..83acb83935b5467ffb725eb1703f833a72dd667f 100755
--- a/tools/moltemplate/moltemplate/charge_by_bond.py
+++ b/tools/moltemplate/moltemplate/charge_by_bond.py
@@ -1,11 +1,13 @@
#!/usr/bin/env python
-
# Author: Andrew Jewett (jewett.aij at g mail)
-# http://www.chem.ucsb.edu/~sheagroup
# License: 3-clause BSD License (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
+# Copyright (c) 2017, California Institute of Technology
# All rights reserved.
+g_program_name = __file__.split('/')[-1] # = 'charge_by_bond.py'
+g_date_str = '2017-10-03'
+g_version_str = '0.14.0'
+
import sys
import re
@@ -14,7 +16,7 @@ from collections import defaultdict
try:
from . import ttree_lex
from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
import ttree_lex
from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
@@ -23,6 +25,7 @@ except (SystemError, ValueError):
def LookupChargePairs(chargebyatomid,
# bond_ids,
+ # bond_types,
# bond_pairs,
lines_atoms,
lines_bonds,
@@ -137,7 +140,7 @@ def LookupChargePairs(chargebyatomid,
# else:
# raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
- assert(len(bond_types) == 0)
+ #assert(len(bond_types) == 0)
typepattern_to_chargepairs = []
warning_unassigned_chargepairs = None
@@ -191,18 +194,20 @@ def LookupChargePairs(chargebyatomid,
atomtype1 = atomids2types[atomid1]
atomtype2 = atomids2types[atomid2]
+ found = False
for typepattern, chargepair in typepattern_to_chargepairs:
# use string comparisons to check if atom types match the pattern
if ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern):
# ("MatchesAll()" defined in "ttree_lex.py")
chargebyatomid[atomid1] += chargepair[0]
chargebyatomid[atomid2] += chargepair[1]
+ found = True
elif ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern):
chargebyatomid[atomid1] += chargepair[1]
chargebyatomid[atomid2] += chargepair[0]
- else:
- if not warning_unassigned_chargepairs:
- warning_unassigned_chargepairs = (atomid1, atomid2)
+ found = True
+ if (not found) and (not warning_unassigned_chargepairs):
+ warning_unassigned_chargepairs = (atomid1, atomid2)
if warning_unassigned_chargepairs:
sys.stderr.write('---------------------------------------------------------------------------\n'
@@ -239,10 +244,6 @@ def main():
"""
- g_program_name = __file__.split('/')[-1] # = 'charge_pairs_by_type.py'
- g_date_str = '2016-12-22'
- g_version_str = '0.13.0'
-
####### Main Code Below: #######
sys.stderr.write(g_program_name + ' v' +
g_version_str + ' ' + g_date_str + ' ')
@@ -344,7 +345,7 @@ def main():
(' '.join(problem_args)) + '\n\n'
' (The actual problem may be earlier in the argument list.)\n')
- bond_types = []
+ #bond_types = []
fatoms = open(fname_atoms, 'r')
lines_bonds = []
lines_bond_list = []
diff --git a/tools/moltemplate/moltemplate/dump2data.py b/tools/moltemplate/moltemplate/dump2data.py
index 4c122d8ebad869c2a99e37280a43a0d62b3b7a46..249e6c9b2ef2d052027dcf72594b6e404fd4c405 100755
--- a/tools/moltemplate/moltemplate/dump2data.py
+++ b/tools/moltemplate/moltemplate/dump2data.py
@@ -22,8 +22,8 @@ A reference DATA file is needed (argument).
# All rights reserved.
g_program_name = 'dump2data.py'
-g_date_str = '2017-7-27'
-g_version_str = '0.53.0'
+g_date_str = '2017-9-12'
+g_version_str = '0.54.1'
import sys
from collections import defaultdict
@@ -584,6 +584,7 @@ def WriteFrameToData(out_file,
descr_str,
misc_settings,
data_settings,
+ dump_column_names,
natoms,
coords,
coords_ixiyiz,
@@ -677,13 +678,13 @@ def WriteFrameToData(out_file,
# In principle, depending on the atom_style,
# there could be multiple vectors per atom.
for I in range(0, len(data_settings.ii_vects)):
+ i_vx = data_settings.ii_vects[I][0]
+ i_vy = data_settings.ii_vects[I][1]
+ i_vz = data_settings.ii_vects[I][2]
if atomid in vects:
vxvyvz = vects[atomid][I]
assert((type(vxvyvz) is tuple) and
(len(vxvyvz) == 3))
- i_vx = data_settings.ii_vects[I][0]
- i_vy = data_settings.ii_vects[I][1]
- i_vz = data_settings.ii_vects[I][2]
if ((i_vx >= len(tokens)) or
(i_vy >= len(tokens)) or
(i_vz >= len(tokens))):
@@ -697,8 +698,9 @@ def WriteFrameToData(out_file,
tokens[i_vz] = vxvyvz[2]
else:
- if data_settings.column_names[
- i_vx] not in dump_column_names:
+ if (dump_column_names and
+ (data_settings.column_names[
+ i_vx] not in dump_column_names)):
raise InputError('Error(dump2data): You have a vector coordinate in your DATA file named \"' + data_settings.column_names[i_vx] + '\"\n'
' However there are no columns with this name in your DUMP file\n'
' (or the column was not in the expected place).\n'
@@ -1273,6 +1275,7 @@ def main():
descr_str,
misc_settings,
data_settings,
+ dump_column_names,
frame_natoms,
frame_coords,
frame_coords_ixiyiz,
diff --git a/tools/moltemplate/moltemplate/ettree.py b/tools/moltemplate/moltemplate/ettree.py
index c8d90c7e42b7125964074a46441f9b33466b885b..20353a86ef5ab34ad8a1a92d7a098e3157aaf5ef 100755
--- a/tools/moltemplate/moltemplate/ettree.py
+++ b/tools/moltemplate/moltemplate/ettree.py
@@ -56,7 +56,7 @@ try:
iEsptAtomCoords, iEsptAtomVects, iEsptAtomType, iEsptAtomID
from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \
LinTransform
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from ttree import *
from ttree_lex import *
@@ -482,7 +482,7 @@ def WriteFiles(files_content, suffix='', write_to_stdout=True):
-def main()
+def main():
"""
This is is a "main module" wrapper for invoking ettree.py
as a stand alone program. This program:
@@ -495,8 +495,8 @@ def main()
"""
g_program_name = 'ettree.py'
- g_date_str = '2016-12-22'
- g_version_str = '0.36.0'
+ g_date_str = '2018-6-26'
+ g_version_str = '0.37.0'
SimpleCounter.default_n0 = 0 # counters in Espresso begin at 0, not 1
diff --git a/tools/moltemplate/moltemplate/force_fields/README.txt b/tools/moltemplate/moltemplate/force_fields/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d0650a0f7271e48a49a5a8ac9b34df1944531ae9
--- /dev/null
+++ b/tools/moltemplate/moltemplate/force_fields/README.txt
@@ -0,0 +1,13 @@
+
+If moltemplate is unable to locate an .LT file that the user has requested
+(ie. using the "import" command) in the current local directory,
+moltemplate will search for that file here.
+
+This directory contains moltemplate files (.LT files) containing common
+force fields (including parameters and rules for creating bonded interactions),
+as well as definitions of molecules which are frequently used (for example
+SPCE water).
+
+The scripts used to convert these force fields are located here as well, along
+with the original files containing the force field parameters (when available).
+
diff --git a/tools/moltemplate/moltemplate/force_fields/SDK_lipid+chol.lt b/tools/moltemplate/moltemplate/force_fields/SDK_lipid+chol.lt
deleted file mode 100644
index dd54c6b697121a2fa52cfa709cf7f36a4abd8067..0000000000000000000000000000000000000000
--- a/tools/moltemplate/moltemplate/force_fields/SDK_lipid+chol.lt
+++ /dev/null
@@ -1,423 +0,0 @@
-# Autogenerated by EMC 2 LT tool v0.2 on 2017-02-28
-#
-# ./emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=SDK_lipid+chol --units
-#
-# Adapted from EMC by Pieter J. in 't Veld
-# Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014
-
-SDK {
- write_once("Data Masses") {
- @atom:CM 42.080400 # CM
- @atom:CMD2 26.037800 # CMD2
- @atom:CT 43.088300 # CT
- @atom:CT2 29.061500 # CT2
- @atom:EST1 58.036600 # EST1
- @atom:EST2 58.036600 # EST2
- @atom:GL 41.072500 # GL
- @atom:NC 87.164400 # NC
- @atom:NH 44.076100 # NH
- @atom:PH 94.971600 # PH
- @atom:PHE 94.971600 # PHE
- @atom:W 54.045600 # W
- @atom:C2T 43.090000 # C2T
- @atom:CM2 28.050000 # CM2
- @atom:CM2R 28.050000 # CM2R
- @atom:CMDB 39.060000 # CMDB
- @atom:CMB 40.060000 # CMB
- @atom:CMR 41.070000 # CMR
- @atom:CMR5 41.070000 # CMR5
- @atom:CTB 42.080000 # CTB
- @atom:CTBA 27.050000 # CTBA
- @atom:CTBB 27.050000 # CTBB
- @atom:OAB 30.030000 # OAB
- } # end of atom masses
-
- # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup -----
- replace{ @atom:CM @atom:CM_bCM_aCM_dCM_iCM}
- replace{ @atom:CMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2}
- replace{ @atom:CT @atom:CT_bCT_aCT_dCT_iCT}
- replace{ @atom:CT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2}
- replace{ @atom:EST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1}
- replace{ @atom:EST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2}
- replace{ @atom:GL @atom:GL_bGL_aGL_dGL_iGL}
- replace{ @atom:NC @atom:NC_bNC_aNC_dNC_iNC}
- replace{ @atom:NH @atom:NH_bNH_aNH_dNH_iNH}
- replace{ @atom:PH @atom:PH_bPH_aPH_dPH_iPH}
- replace{ @atom:PHE @atom:PHE_bPHE_aPHE_dPHE_iPHE}
- replace{ @atom:W @atom:W_bW_aW_dW_iW}
- replace{ @atom:C2T @atom:C2T_bC2T_aC2T_dC2T_iC2T}
- replace{ @atom:CM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2}
- replace{ @atom:CM2R @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R}
- replace{ @atom:CMDB @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB}
- replace{ @atom:CMB @atom:CMB_bCMB_aCMB_dCMB_iCMB}
- replace{ @atom:CMR @atom:CMR_bCMR_aCMR_dCMR_iCMR}
- replace{ @atom:CMR5 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5}
- replace{ @atom:CTB @atom:CTB_bCTB_aCTB_dCTB_iCTB}
- replace{ @atom:CTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA}
- replace{ @atom:CTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB}
- replace{ @atom:OAB @atom:OAB_bOAB_aOAB_dOAB_iOAB}
- # END EQUIVALENCE
-
- write_once("In Settings") {
- # ----- Non-Bonded interactions -----
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.420000 4.506000 # CM-CM
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.312000 4.255500 # CM-CMD2
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CM-CT
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.362000 4.363500 # CM-CT2
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.403000 # CM-EST1
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.403000 # CM-EST2
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # CM-GL
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.400000 5.128000 # CM-NC
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.330000 4.553000 # CM-NH
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.953000 # CM-PH
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.953000 # CM-PHE
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:W_bW_aW_dW_iW lj12_4 0.340000 4.438500 # CM-W
- pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.232000 4.005000 # CMD2-CMD2
- pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.330000 4.295000 # CMD2-CT
- pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.269000 4.113000 # CMD2-CT2
- pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.440000 4.005000 # CMD2-EST1
- pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.440000 4.005000 # CMD2-EST2
- pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.312000 4.255500 # CMD2-GL
- pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.350000 4.877500 # CMD2-NC
- pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.300000 4.302500 # CMD2-NH
- pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.702500 # CMD2-PH
- pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.702500 # CMD2-PHE
- pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:W_bW_aW_dW_iW lj12_4 0.270000 4.188000 # CMD2-W
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.469000 4.585000 # CT-CT
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.383000 4.403000 # CT-CT2
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CT-EST1
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CT-EST2
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CT-GL
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CT-NC
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.340000 4.925000 # CT-NH
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CT-PH
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.320000 4.992500 # CT-PHE
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CT-W
- pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.312000 4.221000 # CT2-CT2
- pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CT2-EST1
- pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CT2-EST2
- pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.365000 # CT2-GL
- pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CT2-NC
- pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.320000 4.410500 # CT2-NH
- pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CT2-PH
- pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.280000 4.810500 # CT2-PHE
- pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CT2-W
- pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.495000 4.300000 # EST1-EST1
- pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST1-EST2
- pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST1-GL
- pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST1-NC
- pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST1-NH
- pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST1-PH
- pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST1-PHE
- pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST1-W
- pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST2-EST2
- pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST2-GL
- pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST2-NC
- pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST2-NH
- pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST2-PH
- pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST2-PHE
- pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST2-W
- pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # GL-GL
- pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.650000 4.620000 # GL-NC
- pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.750000 4.190000 # GL-NH
- pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.750000 # GL-PH
- pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.750000 # GL-PHE
- pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:W_bW_aW_dW_iW lj12_4 0.640000 4.438500 # GL-W
- pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.700000 5.750000 # NC-NC
- pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.880000 5.175000 # NC-NH
- pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.150000 4.200000 # NC-PH
- pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.150000 4.200000 # NC-PHE
- pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:W_bW_aW_dW_iW lj12_4 0.900000 4.610000 # NC-W
- pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:NH_bNH_aNH_dNH_iNH lj9_6 1.100000 4.600000 # NH-NH
- pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.200000 3.800000 # NH-PH
- pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.200000 3.800000 # NH-PHE
- pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:W_bW_aW_dW_iW lj12_4 0.800000 3.950000 # NH-W
- pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.400000 5.400000 # PH-PH
- pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 5.000000 # PH-PHE
- pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PH-W
- pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 4.600000 # PHE-PHE
- pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PHE-W
- pair_coeff @atom:W_bW_aW_dW_iW @atom:W_bW_aW_dW_iW lj12_4 0.895000 4.371000 # W-W
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # C2T-NC
- pair_coeff @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CMR5-CT
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.252000 4.767700 # C2T-CTBA
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.469000 4.585000 # CT-CTB
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.331000 4.771400 # C2T-CMR
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.383000 4.403000 # CT-CTBA
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.252000 4.767700 # C2T-CTBB
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.383000 4.403000 # CT-CTBB
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # C2T-GL
- pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CT-OAB
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.254000 4.610100 # C2T-CM2R
- pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.383000 4.403000 # CT2-CTB
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.330000 4.295000 # C2T-CMD2
- pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.312000 4.221000 # CT2-CTBA
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.331000 4.771400 # C2T-CMR5
- pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.312000 4.221000 # CT2-CTBB
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # C2T-W
- pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.415000 3.950500 # CT2-OAB
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:C2T_bC2T_aC2T_dC2T_iC2T lj9_6 0.400000 4.811500 # C2T-C2T
- pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.269000 5.015500 # CTB-CTB
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # C2T-OAB
- pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CTB-EST1
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # C2T-PH
- pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CTB-EST2
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.354000 4.894100 # C2T-CMDB
- pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CTB-NC
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.297000 4.527200 # C2T-CT2
- pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.464800 # CTB-CTBA
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.291000 4.588000 # C2T-CM2
- pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.464800 # CTB-CTBB
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.391000 4.545500 # C2T-CM
- pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CTB-GL
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.409000 4.860100 # C2T-CT
- pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CTB-W
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.283000 4.910900 # C2T-CTB
- pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CTB-OAB
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.310000 4.656400 # C2T-CMB
- pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CTB-PH
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # C2T-EST1
- pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBA-NC
- pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # C2T-EST2
- pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBA-EST1
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.420000 4.506000 # CM-CMR
- pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBA-EST2
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.390000 4.434200 # CM-CM2R
- pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBA-W
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.420000 4.506000 # CM-CMR5
- pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBA-GL
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.561000 4.093000 # CM-OAB
- pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.461000 # CTBA-CTBA
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.362000 4.379000 # CM-CMDB
- pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBA-CTBB
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.336000 4.461900 # CM-CM2
- pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBA-PH
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.444000 4.545500 # CM-CTB
- pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBA-OAB
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.420000 4.506000 # CM-CMB
- pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBB-W
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.362000 4.363500 # CM-CTBA
- pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBB-NC
- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.362000 4.363500 # CM-CTBB
- pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBB-GL
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.248000 4.936800 # CM2-PH
- pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBB-EST1
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.413000 4.066900 # CM2-OAB
- pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBB-EST2
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.237000 4.440300 # CM2-CM2R
- pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBB-PH
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.248000 4.231300 # CM2-CMD2
- pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBB-OAB
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.333000 4.484600 # CM2-CMR5
- pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBB-CTBB
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.228000 4.319900 # CM2-CT2
- pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST1-OAB
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.265000 4.461000 # CM2-CM2
- pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST2-OAB
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.267000 4.369700 # CM2-CMDB
- pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.669000 4.093000 # GL-OAB
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.301000 4.454600 # CM2-CT
- pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.637000 3.931900 # NC-OAB
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.353000 4.524600 # CM2-CTB
- pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:W_bW_aW_dW_iW lj9_6 1.026000 4.025500 # OAB-W
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.333000 4.484600 # CM2-CMB
- pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.928000 3.616600 # OAB-PH
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.306000 5.113800 # CM2-NC
- pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.580000 3.680000 # OAB-OAB
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.366000 4.380500 # CM2-EST1
- pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.366000 4.380500 # CM2-EST2
- } # end of nonbonded parameters
-
- write_once("In Settings") {
- # ----- Bonds -----
- bond_coeff @bond:CM-CM harmonic 6.160000 3.640000
- bond_coeff @bond:CM-CMD2 harmonic 8.000000 3.030000
- bond_coeff @bond:CM-CT harmonic 6.160000 3.650000
- bond_coeff @bond:CM-CT2 harmonic 9.000000 3.130000
- bond_coeff @bond:CM-EST1 harmonic 4.700000 3.550000
- bond_coeff @bond:CM-EST2 harmonic 5.100000 3.610000
- bond_coeff @bond:CM-PHE harmonic 12.000000 3.690000
- bond_coeff @bond:CM-SO4 harmonic 11.000000 3.630000
- bond_coeff @bond:CMD2-CT harmonic 8.000000 3.090000
- bond_coeff @bond:CMD2-CT2 harmonic 60.000000 2.540000
- bond_coeff @bond:CT-CT harmonic 6.955000 3.710000
- bond_coeff @bond:EST1-GL harmonic 30.000000 2.880000
- bond_coeff @bond:EST2-GL harmonic 8.400000 3.480000
- bond_coeff @bond:GL-PHE harmonic 8.900000 3.520000
- bond_coeff @bond:NC-PHE harmonic 4.800000 4.250000
- bond_coeff @bond:NH-PHE harmonic 9.400000 3.600000
- bond_coeff @bond:PHE1-PHE2 harmonic 2.500000 150.000000
- bond_coeff @bond:C2T-CM2 harmonic 55.000000 2.500000
- bond_coeff @bond:CM2-CTB harmonic 42.500000 2.900000
- bond_coeff @bond:CM2R-CTBA harmonic 45.000000 2.400000
- bond_coeff @bond:CM2R-OAB harmonic 50.000000 2.600000
- bond_coeff @bond:CMB-CMDB harmonic 75.000000 3.500000
- bond_coeff @bond:CMB-CMR5 harmonic 50.000000 3.000000
- bond_coeff @bond:CMB-CTBA harmonic 35.000000 3.400000
- bond_coeff @bond:CMB-CTBB harmonic 50.000000 3.000000
- bond_coeff @bond:CMDB-CTBA harmonic 40.000000 2.500000
- bond_coeff @bond:CMDB-OAB harmonic 55.000000 3.100000
- bond_coeff @bond:CMR5-CTBB harmonic 60.000000 2.300000
- bond_coeff @bond:CMR-CTBA harmonic 50.000000 3.000000
- bond_coeff @bond:CMR-CTBB harmonic 55.000000 2.500000
- bond_coeff @bond:CTB-CTBB harmonic 22.500000 3.400000
- bond_coeff @bond:CMR5-CTB harmonic 35.000000 3.100000
- }
-
- write_once("Data Bonds By Type") {
- @bond:CM-CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i*
- @bond:CM-CMD2 @atom:*_bCM_a*_d*_i* @atom:*_bCMD2_a*_d*_i*
- @bond:CM-CT @atom:*_bCM_a*_d*_i* @atom:*_bCT_a*_d*_i*
- @bond:CM-CT2 @atom:*_bCM_a*_d*_i* @atom:*_bCT2_a*_d*_i*
- @bond:CM-EST1 @atom:*_bCM_a*_d*_i* @atom:*_bEST1_a*_d*_i*
- @bond:CM-EST2 @atom:*_bCM_a*_d*_i* @atom:*_bEST2_a*_d*_i*
- @bond:CM-PHE @atom:*_bCM_a*_d*_i* @atom:*_bPHE_a*_d*_i*
- @bond:CM-SO4 @atom:*_bCM_a*_d*_i* @atom:*_bSO4_a*_d*_i*
- @bond:CMD2-CT @atom:*_bCMD2_a*_d*_i* @atom:*_bCT_a*_d*_i*
- @bond:CMD2-CT2 @atom:*_bCMD2_a*_d*_i* @atom:*_bCT2_a*_d*_i*
- @bond:CT-CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i*
- @bond:EST1-GL @atom:*_bEST1_a*_d*_i* @atom:*_bGL_a*_d*_i*
- @bond:EST2-GL @atom:*_bEST2_a*_d*_i* @atom:*_bGL_a*_d*_i*
- @bond:GL-PHE @atom:*_bGL_a*_d*_i* @atom:*_bPHE_a*_d*_i*
- @bond:NC-PHE @atom:*_bNC_a*_d*_i* @atom:*_bPHE_a*_d*_i*
- @bond:NH-PHE @atom:*_bNH_a*_d*_i* @atom:*_bPHE_a*_d*_i*
- @bond:PHE1-PHE2 @atom:*_bPHE1_a*_d*_i* @atom:*_bPHE2_a*_d*_i*
- @bond:C2T-CM2 @atom:*_bC2T_a*_d*_i* @atom:*_bCM2_a*_d*_i*
- @bond:CM2-CTB @atom:*_bCM2_a*_d*_i* @atom:*_bCTB_a*_d*_i*
- @bond:CM2R-CTBA @atom:*_bCM2R_a*_d*_i* @atom:*_bCTBA_a*_d*_i*
- @bond:CM2R-OAB @atom:*_bCM2R_a*_d*_i* @atom:*_bOAB_a*_d*_i*
- @bond:CMB-CMDB @atom:*_bCMB_a*_d*_i* @atom:*_bCMDB_a*_d*_i*
- @bond:CMB-CMR5 @atom:*_bCMB_a*_d*_i* @atom:*_bCMR5_a*_d*_i*
- @bond:CMB-CTBA @atom:*_bCMB_a*_d*_i* @atom:*_bCTBA_a*_d*_i*
- @bond:CMB-CTBB @atom:*_bCMB_a*_d*_i* @atom:*_bCTBB_a*_d*_i*
- @bond:CMDB-CTBA @atom:*_bCMDB_a*_d*_i* @atom:*_bCTBA_a*_d*_i*
- @bond:CMDB-OAB @atom:*_bCMDB_a*_d*_i* @atom:*_bOAB_a*_d*_i*
- @bond:CMR5-CTBB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTBB_a*_d*_i*
- @bond:CMR-CTBA @atom:*_bCMR_a*_d*_i* @atom:*_bCTBA_a*_d*_i*
- @bond:CMR-CTBB @atom:*_bCMR_a*_d*_i* @atom:*_bCTBB_a*_d*_i*
- @bond:CTB-CTBB @atom:*_bCTB_a*_d*_i* @atom:*_bCTBB_a*_d*_i*
- @bond:CMR5-CTB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTB_a*_d*_i*
- } # end of bonds
-
- write_once("In Settings") {
- # ----- Angles -----
- angle_coeff @angle:CM-CM-CM sdk 1.190000 173.000000
- angle_coeff @angle:CM-CM-CMD2 sdk 1.900000 161.000000
- angle_coeff @angle:CM-CM-CT sdk 1.190000 175.000000
- angle_coeff @angle:CM-CM-CT2 sdk 1.600000 172.000000
- angle_coeff @angle:CM-CM-EST1 sdk 1.000000 178.000000
- angle_coeff @angle:CM-CM-EST2 sdk 1.000000 178.000000
- angle_coeff @angle:CM-CM-PHE sdk 1.100000 178.000000
- angle_coeff @angle:CM-CMD2-CM sdk 6.000000 110.000000
- angle_coeff @angle:CM-EST1-GL sdk 0.800000 168.000000
- angle_coeff @angle:CM-EST2-GL sdk 0.800000 172.000000
- angle_coeff @angle:CM-PHE-NC sdk 3.300000 112.000000
- angle_coeff @angle:CT-CM-CT sdk 1.093000 175.500000
- angle_coeff @angle:CT-CM-CT2 sdk 1.600000 172.000000
- angle_coeff @angle:CT-CMD2-CT sdk 7.700000 116.000000
- angle_coeff @angle:CT2-CM-CT2 sdk 1.700000 173.000000
- angle_coeff @angle:CT2-CMD2-CT2 sdk 12.000000 110.000000
- angle_coeff @angle:EST1-GL-EST2 sdk 1.000000 95.000000
- angle_coeff @angle:EST1-GL-PHE sdk 1.400000 124.000000
- angle_coeff @angle:EST2-GL-PHE sdk 2.000000 138.000000
- angle_coeff @angle:GL-PHE-NC sdk 3.100000 112.000000
- angle_coeff @angle:GL-PHE-NH sdk 4.000000 102.000000
- angle_coeff @angle:C2T-CM2-CTB sdk 8.000000 160.000000
- angle_coeff @angle:CM2-CTB-CTBB sdk 4.000000 130.000000
- angle_coeff @angle:CM2R-CTBA-CMB harmonic 40.000000 112.500000
- angle_coeff @angle:CM2R-CTBA-CMDB harmonic 22.500000 75.900000
- angle_coeff @angle:CM2R-CTBA-CMR harmonic 35.000000 98.700000
- angle_coeff @angle:CM2R-OAB-CMDB harmonic 40.000000 63.900000
- angle_coeff @angle:CMB-CMDB-CTBA harmonic 45.000000 68.600000
- angle_coeff @angle:CMB-CMDB-OAB harmonic 65.000000 146.600000
- angle_coeff @angle:CMB-CMR5-CTBB harmonic 35.000000 67.800000
- angle_coeff @angle:CMB-CTBA-CMDB harmonic 25.000000 68.900000
- angle_coeff @angle:CMB-CTBA-CMR harmonic 75.000000 47.800000
- angle_coeff @angle:CMB-CTBB-CMR5 harmonic 25.000000 68.200000
- angle_coeff @angle:CMB-CTBB-CMR harmonic 50.000000 56.300000
- angle_coeff @angle:CMB-CTBB-CTB sdk 35.000000 120.700000
- angle_coeff @angle:CMDB-CMB-CMR5 harmonic 150.000000 175.600000
- angle_coeff @angle:CMDB-CMB-CTBA harmonic 62.500000 42.500000
- angle_coeff @angle:CMDB-CMB-CTBB harmonic 25.000000 134.200000
- angle_coeff @angle:CMDB-CTBA-CMR harmonic 50.000000 108.600000
- angle_coeff @angle:CMR5-CNB-CTBA harmonic 15.000000 135.800000
- angle_coeff @angle:CMR5-CMB-CTBB harmonic 45.000000 44.000000
- angle_coeff @angle:CMR5-CTBB-CTB harmonic 20.000000 62.700000
- angle_coeff @angle:CMR-CTBB-CMR5 harmonic 75.000000 107.000000
- angle_coeff @angle:CMR-CTBB-CTB sdk 37.500000 110.100000
- angle_coeff @angle:CTBA-CM2R-OAB harmonic 25.000000 107.400000
- angle_coeff @angle:CTBA-CMB-CTBB harmonic 20.000000 92.200000
- angle_coeff @angle:CTBA-CMDB-OAB harmonic 20.000000 91.800000
- angle_coeff @angle:CTBA-CMR-CTBB harmonic 15.000000 115.000000
- angle_coeff @angle:CMB-CMR5-CTB harmonic 88.000000 131.700000
- angle_coeff @angle:CTBB-CMR5-CTB harmonic 20.000000 77.400000
- angle_coeff @angle:CM2-CTB-CMR5 sdk 20.000000 118.000000
- angle_coeff @angle:CMR5-CTB-CTBB harmonic 62.500000 39.700000
- }
-
- write_once("Data Angles By Type") {
- @angle:CM-CM-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i*
- @angle:CM-CM-CMD2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i*
- @angle:CM-CM-CT @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i*
- @angle:CM-CM-CT2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i*
- @angle:CM-CM-EST1 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i*
- @angle:CM-CM-EST2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i*
- @angle:CM-CM-PHE @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i*
- @angle:CM-CMD2-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCM_d*_i*
- @angle:CM-EST1-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i*
- @angle:CM-EST2-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i*
- @angle:CM-PHE-NC @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i*
- @angle:CT-CM-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i*
- @angle:CT-CM-CT2 @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i*
- @angle:CT-CMD2-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT_d*_i*
- @angle:CT2-CM-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i*
- @angle:CT2-CMD2-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT2_d*_i*
- @angle:EST1-GL-EST2 @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aEST2_d*_i*
- @angle:EST1-GL-PHE @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i*
- @angle:EST2-GL-PHE @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i*
- @angle:GL-PHE-NC @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i*
- @angle:GL-PHE-NH @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNH_d*_i*
- @angle:C2T-CM2-CTB @atom:*_b*_aC2T_d*_i* @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i*
- @angle:CM2-CTB-CTBB @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i*
- @angle:CM2R-CTBA-CMB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i*
- @angle:CM2R-CTBA-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i*
- @angle:CM2R-CTBA-CMR @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i*
- @angle:CM2R-OAB-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* @atom:*_b*_aCMDB_d*_i*
- @angle:CMB-CMDB-CTBA @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i*
- @angle:CMB-CMDB-OAB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i*
- @angle:CMB-CMR5-CTBB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i*
- @angle:CMB-CTBA-CMDB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i*
- @angle:CMB-CTBA-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i*
- @angle:CMB-CTBB-CMR5 @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i*
- @angle:CMB-CTBB-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR_d*_i*
- @angle:CMB-CTBB-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i*
- @angle:CMDB-CMB-CMR5 @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i*
- @angle:CMDB-CMB-CTBA @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i*
- @angle:CMDB-CMB-CTBB @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i*
- @angle:CMDB-CTBA-CMR @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i*
- @angle:CMR5-CNB-CTBA @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCNB_d*_i* @atom:*_b*_aCTBA_d*_i*
- @angle:CMR5-CMB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i*
- @angle:CMR5-CTBB-CTB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i*
- @angle:CMR-CTBB-CMR5 @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i*
- @angle:CMR-CTBB-CTB @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i*
- @angle:CTBA-CM2R-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i*
- @angle:CTBA-CMB-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i*
- @angle:CTBA-CMDB-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i*
- @angle:CTBA-CMR-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i*
- @angle:CMB-CMR5-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i*
- @angle:CTBB-CMR5-CTB @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i*
- @angle:CM2-CTB-CMR5 @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCMR5_d*_i*
- @angle:CMR5-CTB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i*
- } # end of angles
-
- write_once("In Init") {
- # Warning: This is a very generic "In Init" section, further
- # modification prior to any simulation is extremely likely
- units real
- atom_style full
- bond_style hybrid harmonic
- angle_style hybrid sdk
- pair_style hybrid lj/sdk/coul/long 9.000000 12.000000
- special_bonds lj/coul 0.0 0.0 0.0
- } # end init
-} # SDK
diff --git a/tools/moltemplate/moltemplate/force_fields/__init__.py b/tools/moltemplate/moltemplate/force_fields/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d228c3c18f479db2b55e8d5f19d0e4d01be6ed97
--- /dev/null
+++ b/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt
@@ -0,0 +1,30 @@
+This directoroy contains the COMPASS force field parameters in the original
+MSI file format ("compass_published.frc" which is distributed with "msi2lmp").
+It can be converted into moltemplate format using the following command:
+
+msifrc2lt.py -name COMPASS < compass_published.frc > compass_published.lt
+
+--- Credits: ----
+ This is an incomplete version of the COMPASS force field based on available
+public sources. Parameters for some common chemical groups are missing
+(for example, the NH2 amine group). The commercial version of COMPASS is
+much larger and presumably includes more up to date parameters and parameters
+for a wider range of atom types and molecule types. (However files
+containing those force field parameters are not publicly available.)
+
+ This file has been graciously made available by Materials Design Inc.
+
+ Here is a comment from "compass_published.frc":
+
+ "This file created by Materials Design, Inc. (www.materialsdesign.com)
+Please realize that we neither support this version, nor make any warranty
+as to the correctness of the parameters. We have checked the numbers against
+the literature, but of course there may still be errors, including errors of
+interpretation. Also, the current version of COMPASS may well be different
+that that originally published.
+ If you have comments or suggestions, feel free to email Paul Saxe
+at psaxe (at) materialsdesign.com"
+
+(Note: This file predates moltemplate and was intended for use with other
+ software. Paul Saxe cannot be expected to answer questions related to
+ moltemplate.)
diff --git a/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc b/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc
new file mode 100644
index 0000000000000000000000000000000000000000..6c2e681b5cbdc992f77bf113c14fe7c319e5d66e
--- /dev/null
+++ b/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc
@@ -0,0 +1,1381 @@
+!BIOSYM forcefield 1
+
+#version compass_published.frc 1.1 30-Jun-09
+#version compass_published.frc 1.0 01-Jun-09
+
+#define compass
+
+!Ver Ref Function Label
+!---- --- --------------------------------- ------
+ 1.0 1 atom_types compass
+ 1.0 1 equivalence compass
+ 1.0 1 quartic_bond compass
+ 1.0 1 quartic_angle compass
+ 1.0 1 bond-bond compass
+ 1.0 1 bond-bond_1_3 compass
+ 1.0 1 bond-angle compass
+ 1.0 1 torsion_3 compass
+ 1.0 1 end_bond-torsion_3 compass
+ 1.0 1 middle_bond-torsion_3 compass
+ 1.0 1 angle-torsion_3 compass
+ 1.0 1 wilson_out_of_plane compass
+ 1.0 1 angle-angle compass
+ 1.0 1 angle-angle-torsion_1 compass
+ 1.0 1 nonbond(9-6) compass
+ 1.0 1 bond_increments compass
+ 1.0 1 templates compass
+
+#atom_types compass
+
+> Atom type definitions for any variant of compass
+> Masses from CRC 1973/74 pages B-250.
+
+!Ver Ref Type Mass Element Comment
+!---- --- ---- ---------- ------- -----------------------------------------
+ 1.0 5 ar 39.94400 Ar argon
+ 1.0 1 c3a 12.01115 C aromatic carbon
+ 1.0 5 c1o 12.01115 C carbon in CO
+ 1.0 5 c2= 12.01115 C carbon in CO2 and CS2
+ 1.0 7 c3' 12.01115 C carbonyl carbon [one polar substituent]
+ 1.0 1 c4 12.01115 C generic sp3 carbon
+ 1.0 8 c41o 12.01115 C carbon, sp3, in methanol
+ 1.0 8 c43o 12.01115 C carbon, sp3 in secondary alcohols
+ 1.0 1 c43 12.01115 C sp3 carbon with three heavy atoms attached
+ 1.0 1 c44 12.01115 C sp3 carbon with four heavy atoms attached
+ 1.0 3 c4o 12.01115 C alpha carbon
+ 1.0 9 c4z 12.01115 C carbon, sp3, bonded to -N3
+ 1.0 1 h1 1.00797 H nonpolar hydrogen
+ 1.0 5 h1h 1.00797 H hydrogen in H2
+ 1.0 3 h1o 1.00797 H strongly polar hydrogen, bonded to O,F
+ 1.0 5 he 4.00300 He helium
+ 1.0 5 kr 83.80000 Kr krypton
+ 1.0 5 n1n 14.00670 N nitrogen in N2
+ 1.0 5 n1o 14.00670 N nitrogen in NO
+ 1.0 5 n1z 14.00670 N nitrogen, terminal atom in -N3
+ 1.0 4 n2= 14.00670 N nitrogen
+ 1.0 5 n2o 14.00670 N nitrogen in NO2
+ 1.0 9 n2t 14.00670 N nitrogen, central atom in -N3
+ 1.0 9 n2z 14.00670 N nitrogen, first atom in -N3
+ 1.0 7 n3m 14.00670 N sp3 nitrogen in amides without hydrogen
+ 1.0 6 n3o 14.00670 N nitrogen in nitro group
+ 1.0 5 ne 20.18300 Ne neon
+ 1.0 5 o1= 15.99940 O oxygen in NO2 and SO2 [and carbonyl]
+ 1.0 5 o1=* 15.99940 O oxygen in CO2
+ 1.0 6 o12 15.99940 O oxygen in nitro group (-NO2)
+ 1.0 5 o1c 15.99940 O oxygen in CO
+ 1.0 5 o1n 15.99940 O oxygen in NO
+ 1.0 5 o1o 15.99940 O oxygen in O2
+ 1.0 2 o2 15.99940 O generic oxygen with two bonds attached
+ 1.0 3 o2e 15.99940 O ether oxygen
+ 1.0 3 o2h 15.99940 O hydroxyl oxygen
+ 1.0 6 o2n 15.99940 O oxygen in nitrates
+ 1.0 7 o2s 15.99940 O ester oxygen
+ 1.0 2 o2z 15.99940 O oxygen, in siloxanes and zeolites
+ 1.0 4 p4= 30.97380 P phosphorous
+ 1.0 5 s1= 32.06400 S sulfur in CS2
+ 1.0 5 s2= 32.06400 S sulfur in SO2
+ 1.0 2 si4 28.08600 Si generic silicon with four bonds attached
+ 1.0 2 si4c 28.08600 Si a subset of si4, non-hydrogen atom attached [siloxanes]
+ 1.0 5 xe 131.30000 Xe xenon
+
+
+#equivalence compass
+
+! Equivalences
+! -----------------------------------------
+!Ver Ref Type NonB Bond Angle Torsion OOP
+!---- --- ---- ---- ---- ----- ------- ----
+ 1.0 5 ar ar ar ar ar ar
+ 1.0 5 c1o c1o c1o c1o c1o c1o
+ 1.0 5 c2= c2= c2= c2= c2= c2=
+ 1.0 1 c3a c3a c3a c3a c3a c3a
+ 1.0 7 c3' c3' c3' c3' c3' c3'
+ 1.0 1 c4 c4 c4 c4 c4 c4
+ 1.0 8 c41o c41o c4 c4 c4 c4
+ 1.0 8 c43o c43o c4 c4 c4 c4
+ 1.0 1 c43 c43 c4 c4 c4 c4
+ 1.0 1 c44 c44 c4 c4 c4 c4
+ 1.0 3 c4o c4o c4 c4 c4 c4
+ 1.0 9 c4z c4z c4 c4 c4 c4
+ 1.0 1 h1 h1 h1 h1 h1 h1
+ 1.0 5 h1h h1h h1h h1 h1 h1
+ 1.0 3 h1o h1o h1 h1 h1 h1
+ 1.0 5 he he he he he he
+ 1.0 5 kr kr kr kr kr kr
+ 1.0 5 n1n n1n n1n n1n n1n n1n
+ 1.0 5 n1o n1o n1o n1o n1o n1o
+ 1.0 9 n1z n1z n1t n1t n1t n1t
+ 1.0 4 n2= n2= n2= n2= n2= n2=
+ 1.0 5 n2o n2o n2o n2o n2o n2o
+ 1.0 9 n2t n2t n2t n2t n2t n2t
+ 1.0 9 n2z n2z n2z n2z n2z n2z
+ 1.0 7 n3m n3m n3m n3m n3m n3m
+ 1.0 6 n3o n3o n3o n3o n3o n3o
+ 1.0 5 ne ne ne ne ne ne
+ 1.0 5 o1= o1= o1= o1= o1= o1=
+ 1.0 5 o1=* o1=* o1= o1= o1= o1=
+ 1.0 6 o12 o12 o1= o1= o1= o1=
+ 1.0 5 o1c o1c o1c o1c o1c o1c
+ 1.0 5 o1n o1n o1n o1n o1n o1n
+ 1.0 5 o1o o1o o1o o1o o1o o1o
+ 1.0 2 o2 o2 o2 o2 o2 o2
+ 1.0 3 o2h o2h o2h o2 o2 o2
+ 1.0 3 o2e o2e o2e o2 o2 o2
+ 1.0 6 o2n o2n o2n o2n o2 o2
+ 1.0 7 o2s o2s o2e o2 o2 o2
+ 1.0 2 o2z o2z o2z o2z o2z o2z
+ 1.0 4 p4= p4= p4= p4= p4= p4=
+ 1.0 5 s1= s1= s1= s1= s1= s1=
+ 1.0 5 s2= s2= s2= s2= s2= s2=
+ 1.0 2 si4 si4 si4 si4 si4 si4
+ 1.0 2 si4c si4c si4 si4 si4 si4
+ 1.0 5 xe xe xe xe xe xe
+
+
+#quartic_bond compass
+
+> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
+
+!Ver Ref I J R0 K2 K3 K4
+!---- --- ---- ---- ------- -------- --------- --------
+ 1.0 1 c3a c3a 1.4170 470.8361 -627.6179 1327.6345
+ 1.0 1 c3a c4 1.5010 321.9021 -521.8208 572.1628
+ 1.0 1 c3a h1 1.0982 372.8251 -803.4526 894.3173
+ 1.0 1 c4 c4 1.5300 299.6700 -501.7700 679.8100
+ 1.0 1 c4 h1 1.1010 345.0000 -691.8900 844.6000
+ 1.0 2 o2z si4 1.6400 350.1232 -517.3424 673.7067
+ 1.0 3 c3a o2 1.3768 428.8798 -738.2350 1114.9655
+ 1.0 3 c3a o2e 1.3768 428.8798 -738.2351 1114.9655
+ 1.0 3 c3a o2h 1.3768 428.8798 -738.2351 1114.9655
+ 1.0 3 c4 o2e 1.4200 400.3954 -835.1951 1313.0142
+ 1.0 3 c4 o2h 1.4200 400.3954 -835.1951 1313.0142
+ 1.0 3 h1 o2h 0.9494 540.3633 -1311.8663 2132.4446
+ 1.0 4 c3a n2= 1.4000 350.0000 0.0000 0.0000
+ 1.0 4 c3a p4= 1.7890 197.7020 -332.2510 325.7160
+ 1.0 4 c4 n2= 1.4740 337.0600 -147.3700 213.6330
+ 1.0 4 c4 p4= 1.8000 218.1400 -329.5110 290.3490
+ 1.0 4 cl1p p4= 2.0000 158.7770 -239.1290 210.0840
+ 1.0 4 f1p p4= 1.5650 340.0000 -882.3840 1197.9190
+ 1.0 4 h1 n2= 1.0310 540.1120 -1500.2952 2431.0080
+ 1.0 4 h1 p4= 1.4300 285.2040 -575.6850 677.8460
+ 1.0 4 n2= p4= 1.5980 393.0060 -751.4050 767.4310
+ 1.0 4 n3 p4= 1.6780 329.0000 -713.7950 902.9190
+ 1.0 4 o2 p4= 1.6000 333.0980 -726.6230 924.6200
+ 1.0 5 h1h h1h 0.7412 414.2185 -805.6549 914.1296
+ 1.0 5 n1n n1n 1.0977 1651.3730 -4069.3178 5984.9629
+ 1.0 5 o1o o1o 1.2074 846.7150 -2247.1760 3478.9900
+ 1.0 5 c1o o1c 1.1283 1368.7676 -3157.0007 4247.5298
+ 1.0 5 n1o o1n 1.1506 1147.8362 -3167.7349 5099.5811
+ 1.0 5 o1= s2= 1.4308 730.8387 -1531.7910 1859.7753
+ 1.0 5 c2= o1= 1.1600 1161.3421 -2564.5706 3932.8735
+ 1.0 5 n2o o1= 1.1930 620.0000 -1808.6018 3077.5918
+ 1.0 5 c2= s1= 1.5540 559.0065 -1348.6633 1248.8604
+ 1.0 6 c3a n3o 1.4300 313.8329 -568.6087 600.9597
+ 1.0 6 c4 n3o 1.4740 301.6051 -535.7028 555.0420
+ 1.0 6 c4 o2n 1.4350 400.3954 -835.1951 1313.0142
+ 1.0 6 h1 n3o 1.0400 439.9346 -943.7307 1180.9318
+ 1.0 6 n3o o1= 1.2100 765.0664 -2070.2830 2793.3218
+ 1.0 6 n3o o2n 1.4020 300.0000 -1000.0000 2000.0000
+ 1.0 7 c3' o2e 1.3750 368.7309 -832.4784 1274.0231
+ 1.0 7 c3' c4 1.5140 312.3719 -465.8290 473.8300
+ 1.0 7 c3' o1= 1.2160 823.7948 -1878.7939 2303.5310
+ 1.0 7 c3' c3a 1.4890 339.3574 -655.7236 670.2362
+ 1.0 7 c3' n3m 1.3850 359.1591 -558.4730 1146.3810
+ 1.0 7 c3a n3m 1.3950 344.0452 -652.1208 1022.2242
+ 1.0 9 n1t n1t 1.1354 1337.7450 -2675.4900 3121.4049
+ 1.0 9 n2z n2t 1.2343 720.3345 -1542.6689 1799.7804
+ 1.0 9 n2t n1t 1.1354 1198.7450 -2675.4900 3121.4049
+ 1.0 9 n2z c4 1.4814 324.4578 -648.9156 757.0681
+ 1.0 9 n2z h1 1.0221 440.1623 -960.3246 1120.3787
+ 1.0 10 c3a si4 1.8634 233.2433 -276.8692 161.6659
+ 1.0 10 c4 si4 1.8995 189.6536 -279.4210 307.5135
+ 1.0 10 h1 si4 1.4783 202.7798 -305.3603 280.2685
+ 1.0 10 si4 si4 2.3384 114.2164 -140.4212 80.7084
+ 1.0 10 c4 n3m 1.4000 350.0000 0.0000 0.0000
+
+
+#quartic_angle compass
+
+> Delta = Theta - Theta0
+> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
+
+!Ver Ref I J K Theta0 K2 K3 K4
+!---- --- ---- ---- ---- -------- ------- -------- --------
+ 1.0 1 c3a c3a c3a 118.9000 61.0226 -34.9931 0.0000
+ 1.0 1 c3a c3a c4 120.0500 44.7148 -22.7352 0.0000
+ 1.0 1 c3a c3a h1 117.9400 35.1558 -12.4682 0.0000
+ 1.0 1 c3a c4 c3a 111.0000 44.3234 -9.4454 0.0000
+ 1.0 1 c3a c4 c4 108.4000 43.9594 -8.3924 -9.3379
+ 1.0 1 c3a c4 h1 111.0000 44.3234 -9.4454 0.0000
+ 1.0 1 c4 c4 c4 112.6700 39.5160 -7.4430 -9.5583
+ 1.0 1 c4 c4 h1 110.7700 41.4530 -10.6040 5.1290
+ 1.0 1 h1 c4 h1 107.6600 39.6410 -12.9210 -2.4318
+ 1.0 2 h1 o2z si4 122.8000 23.7764 -19.8152 9.6331
+ 1.0 2 si4 o2z si4 159.0000 8.5000 -13.4188 -4.1785
+ 1.0 2 c3a si4 o2z 114.9060 23.0218 -31.3993 24.9814
+ 1.0 2 c4 si4 o2z 114.9060 23.0218 -31.3993 24.9814
+ 1.0 2 h1 si4 o2z 107.4000 57.6643 -10.6506 4.6274
+ 1.0 2 o2z si4 o2z 110.7000 70.3069 -6.9375 0.0000
+ 1.0 3 c3a c3a o2 123.4200 73.6781 -21.6787 0.0000
+ 1.0 3 c4 c4 o2 111.2700 54.5381 -8.3642 -13.0838
+ 1.0 3 h1 c4 o2 108.7280 58.5446 -10.8088 -12.4006
+ 1.0 3 c3a o2 c4 102.9695 38.9739 -6.2595 -8.1710
+ 1.0 3 c3a o2 h1 108.1900 53.1250 -8.5016 0.0000
+ 1.0 3 c4 o2 c4 104.5000 35.7454 -10.0067 -6.2729
+ 1.0 3 c4 o2 h1 105.8000 52.7061 -12.1090 -9.8681
+ 1.0 4 c3a c3a n2= 120.0000 60.0000 0.0000 0.0000
+ 1.0 4 c3a c3a p4= 120.0010 47.8410 -15.2290 -10.9070
+ 1.0 4 c4 c4 n2= 117.3170 55.2420 0.0000 0.0000
+ 1.0 4 h1 c4 n2= 107.4990 62.7310 0.0000 0.0000
+ 1.0 4 h1 c4 p4= 110.8860 33.8300 -7.0430 -7.2460
+ 1.0 4 c4 n2= h1 117.2000 37.2620 0.0000 0.0000
+ 1.0 4 h1 n2= h1 110.9100 31.0910 0.0000 0.0000
+ 1.0 4 h1 n2= p4= 120.0000 26.0680 -8.2980 -5.9430
+ 1.0 4 p4= n2= p4= 135.0000 23.8680 -8.7360 0.0000
+ 1.0 4 c4 n3 p4= 120.0830 25.0010 -6.1170 -5.4570
+ 1.0 4 h1 n3 p4= 120.0830 25.0010 -6.1170 -5.4570
+ 1.0 4 c4 o2 p4= 118.2830 35.0010 -10.3600 -7.8700
+ 1.0 4 h1 o2 p4= 117.0000 26.0310 -5.8280 -5.6200
+ 1.0 4 c3a p4= c3a 110.2310 56.1850 -17.3160 -12.7280
+ 1.0 4 c3a p4= h1 108.2310 36.1850 -6.4880 -7.6460
+ 1.0 4 c3a p4= n2= 109.6000 63.0620 -19.7400 -14.3290
+ 1.0 4 c3a p4= n3 108.1650 70.9770 -11.5480 -15.1090
+ 1.0 4 c3a p4= o2 107.3650 71.9770 -10.9430 -15.2900
+ 1.0 4 c4 p4= c4 102.5000 48.2320 -5.7980 -9.9660
+ 1.0 4 c4 p4= h1 102.9000 52.0710 -6.4680 -10.7730
+ 1.0 4 c4 p4= n2= 119.3000 47.3660 -14.6410 -10.7360
+ 1.0 4 h1 p4= h1 101.4080 39.6950 -5.1340 -8.2270
+ 1.0 4 h1 p4= n2= 110.0330 45.9780 -14.0520 -10.3990
+ 1.0 4 h1 p4= n3 103.9780 68.2570 -9.2210 -14.1740
+ 1.0 4 h1 p4= o2 103.9780 73.2570 -9.8970 -15.2120
+ 1.0 4 n2= p4= n2= 125.0000 90.5230 -20.8010 -19.6020
+ 1.0 4 n2= p4= n3 123.2150 89.9230 -32.6120 -21.0960
+ 1.0 4 n2= p4= o2 112.2150 99.9230 -32.0930 -22.8210
+ 1.0 4 n3 p4= n3 107.1000 85.7690 -5.7790 -17.4890
+ 1.0 4 n3 p4= o2 108.3000 86.7690 -5.1750 -17.6710
+ 1.0 4 o2 p4= o2 107.5000 86.7690 -4.5700 -17.8520
+ 1.0 5 o1= c2= o1= 180.0000 57.1000 0.0000 0.0000
+ 1.0 5 s1= c2= s1= 180.0000 48.0000 0.0000 0.0000
+ 1.0 5 o1= n2o o1= 134.1000 150.0000 -82.1013 -40.0005
+ 1.0 5 o1= s2= o1= 119.3000 115.2627 -35.6278 -26.1261
+ 1.0 6 c3a c3a n3o 118.8000 29.2436 -8.8495 -6.6020
+ 1.0 6 h1 c4 n3o 107.0000 54.9318 -9.1333 -11.5434
+ 1.0 6 h1 c4 o2n 108.7280 58.5446 -10.8088 -12.4006
+ 1.0 6 c3a n3o o1= 117.7000 63.9404 -18.4524 -14.3129
+ 1.0 6 c4 n3o o1= 117.5000 64.5228 -18.4582 -14.4215
+ 1.0 6 h1 n3o o1= 115.7000 53.8034 -14.1991 -11.8708
+ 1.0 6 o1= n3o o1= 128.0000 95.1035 -47.4240 -27.9164
+ 1.0 6 c4 o2n n3o 108.5000 55.7454 -10.0067 -6.2729
+ 1.0 6 c4 c4 o2n 105.0000 54.5381 -8.3642 -13.0838
+ 1.0 6 o2n n3o o1= 112.8000 85.5228 -18.4582 -14.4215
+ 1.0 7 c3' o2 c4 109.0000 38.9739 -6.2595 -8.1710
+ 1.0 7 c3' c4 h1 107.8594 38.0833 -17.5074 0.0000
+ 1.0 7 c3' n3m c3' 121.9556 76.3105 -26.3166 -17.6944
+ 1.0 7 c3a c3a c3' 116.0640 71.2598 -15.8273 2.0506
+ 1.0 7 c3a c3' n3m 108.4400 84.8377 -19.9640 2.7405
+ 1.0 7 c3a c3' o1= 125.5320 72.3167 -16.0650 2.0818
+ 1.0 7 c3a c3a n3m 120.7640 73.2738 -27.4033 13.3920
+ 1.0 7 c3a n3m c3' 120.0700 47.1131 -32.5592 13.1257
+ 1.0 7 o1= c3' o2 118.9855 98.6813 -22.2485 10.3673
+ 1.0 7 o1= c3' c4 119.3000 65.1016 -17.9766 0.0000
+ 1.0 7 o2 c3' c4 100.3182 88.8631 -3.8323 -7.9802
+ 1.0 7 n3m c3' o1= 121.5420 92.5720 -34.4800 -11.1871
+ 1.0 9 n2z n2t n1t 171.6211 47.7899 0.0000 0.0000
+ 1.0 9 n2t n2z h1 110.0345 55.7635 0.6618 0.0022
+ 1.0 9 n2t n2z c4 113.5017 82.6294 0.9845 0.0033
+ 1.0 9 n2z c4 h1 107.9744 52.7803 0.6615 0.0023
+ 1.0 9 n2z c4 c4 110.9900 77.9387 0.9499 0.0033
+ 1.0 10 c3a c3a si4 120.0000 30.4689 -23.5439 0.0000
+ 1.0 10 c4 c4 si4 112.6700 39.5160 -7.4430 0.0000
+ 1.0 10 h1 c4 si4 112.0355 28.7721 -13.9523 0.0000
+ 1.0 10 c3a si4 h1 109.5932 41.9497 -42.3639 48.1442
+ 1.0 10 c4 si4 c4 113.1855 36.2069 -20.3939 20.0172
+ 1.0 10 c4 si4 h1 112.0977 36.4832 -12.8094 0.0000
+ 1.0 10 h1 si4 h1 108.6051 32.5415 -8.3164 0.0000
+ 1.0 10 c4 si4 si4 113.0000 19.4692 -34.3471 0.0000
+ 1.0 10 h1 si4 si4 112.0893 22.5062 -11.5926 0.0000
+ 1.0 10 si4 si4 si4 114.2676 24.9501 -19.5949 0.0000
+
+#bond-bond compass
+
+> E = K(b,b') * (R - R0) * (R' - R0')
+
+!Ver Ref I J K K(b,b')
+!---- --- ---- ---- ---- -------
+ 1.0 1 c3a c3a c3a 68.2856
+ 1.0 1 c3a c3a c4 12.0676
+ 1.0 1 c3a c3a h1 1.0795
+ 1.0 1 c3a c4 h1 2.9168
+ 1.0 1 c4 c4 h1 3.3872
+ 1.0 1 h1 c4 h1 5.3316
+ 1.1 2 h1 c4 si4 6.3820
+ 1.0 2 h1 o2z si4 6.3820
+ 1.0 2 si4 o2z si4 41.1143
+ 1.0 2 c4 si4 o2z 5.4896
+ 1.0 2 h1 si4 o2z 11.6183
+ 1.0 2 o2z si4 o2z 41.1143
+ 1.0 3 c3a c3a o2 48.4754
+ 1.0 3 h1 c3a o2 4.5800
+ 1.0 3 c4 c4 o2 11.4318
+ 1.0 3 h1 c4 o2 23.1979
+ 1.0 3 o2 c4 o2 8.2983
+ 1.0 3 c3a o2 h1 20.6577
+ 1.0 3 c4 o2 c4 -7.1131
+ 1.0 3 c4 o2 h1 -9.6879
+ 1.0 4 c4 c4 n2= 22.7100
+ 1.0 4 h1 c4 n2= 5.6640
+ 1.0 4 h1 c4 p4= 1.0500
+ 1.0 4 c4 n2= h1 12.5630
+ 1.0 4 h1 n2= h1 1.4570
+ 1.0 4 h1 n2= p4= -18.2870
+ 1.0 4 p4= n2= p4= 20.0000
+ 1.0 4 c4 p4= c4 6.2460
+ 1.0 4 c4 p4= h1 3.8820
+ 1.0 4 c4 p4= n2= 1.0720
+ 1.0 4 h1 p4= h1 20.0000
+ 1.0 4 h1 p4= n2= 12.5700
+ 1.0 4 n2= p4= n2= 20.0000
+ 1.0 5 o1= c2= o1= 275.4350
+ 1.0 5 s1= c2= s1= 100.7369
+ 1.0 5 o1= n2o o1= 20.0000
+ 1.0 5 o1= s2= o1= 20.0000
+ 1.0 6 c3a c3a n3o 21.0495
+ 1.0 6 c4 c4 o2n 11.4318
+ 1.0 6 h1 c4 n3o 3.3770
+ 1.0 6 h1 c4 o2n 23.1979
+ 1.0 6 c3a n3o o1= 93.7948
+ 1.0 6 o2n n3o o1= 80.0000
+ 1.0 6 c4 n3o o1= 48.1403
+ 1.0 6 h1 n3o o1= 14.8226
+ 1.0 6 o1= n3o o1= 265.7106
+ 1.0 7 c3' o2 c3a 69.5999
+ 1.0 7 c3' c4 h1 2.2522
+ 1.0 7 c3' n3m c3' 25.9530
+ 1.0 7 c3a c4 o2 0.0000
+ 1.0 7 c3a o2 c3a 0.0000
+ 1.0 7 c3' c3a c3a 37.8749
+ 1.0 7 c3a c3' n3m 0.0000
+ 1.0 7 c3a c3' o1= 116.9445
+ 1.0 7 c3a c3a n3m 37.8749
+ 1.0 7 c3a n3m c3' 0.0000
+ 1.0 7 o1= c3' o2 210.1813
+ 1.0 7 c4 c3' o1= 77.5201
+ 1.0 7 c4 c3' o2 19.1069
+ 1.0 7 n3m c3' o1= 138.4954
+ 1.0 9 h1 n2z n2t 14.9026
+ 1.0 9 n2z n2t n1t 204.9909
+ 1.0 9 n2t n2z c4 84.2075
+ 1.0 9 n2z c4 h1 18.4621
+ 1.0 9 n2z c4 c4 36.9309
+ 1.0 10 h1 c4 si4 1.6561
+ 1.0 10 c3a c3a si4 21.3938
+ 1.0 10 c3a si4 h1 3.9264
+ 1.0 10 c4 si4 c4 3.7419
+ 1.0 10 c4 si4 h1 3.9340
+ 1.0 10 c4 si4 si4 2.3030
+ 1.0 10 h1 si4 h1 4.6408
+ 1.0 10 h1 si4 si4 3.5172
+ 1.0 10 si4 si4 si4 6.0704
+
+
+#bond-bond_1_3 compass
+
+> E = K(b,b') * (R - R0) * (R' - R0')
+
+!Ver Ref I J K L K(b,b')
+!--- --- ----- ----- ----- ----- --------
+ 1.0 1 c3a c3a c3a c3a 53.0000
+ 1.0 1 c3a c3a c3a c4 2.5085
+ 1.0 1 c3a c3a c3a h1 -6.2741
+ 1.0 1 c4 c3a c3a h1 0.8743
+ 1.0 1 h1 c3a c3a h1 -1.7077
+ 1.0 1 c3a c3a c4 h1 -3.4826
+ 1.0 3 c3a c3a c3a o2 -2.2436
+ 1.0 3 h1 c3a c3a o2 -2.0517
+ 1.0 3 c3a c3a o2 h1 1.1590
+
+
+#bond-angle compass
+
+> E = K * (R - R0) * (Theta - Theta0)
+
+!Ver Ref I J K K(b,theta) K(b',theta)
+!---- --- ---- ---- ---- ---------- -----------
+ 1.0 1 c3a c3a c3a 28.8708
+ 1.0 1 c3a c3a c4 31.0771 47.0579
+ 1.0 1 c3a c3a h1 20.0033 24.2183
+ 1.0 1 c3a c4 h1 26.4608 11.7717
+ 1.0 1 c4 c4 c4 8.0160
+ 1.0 1 c4 c4 h1 20.7540 11.4210
+ 1.0 1 h1 c4 h1 18.1030
+ 1.0 2 h1 o2z si4 18.0902 31.0726
+ 1.0 2 si4 o2z si4 28.6686
+ 1.0 2 c4 si4 o2z 6.4278 20.5669
+ 1.0 2 h1 si4 o2z 6.4278 20.5669
+ 1.0 2 o2z si4 o2z 23.4380
+ 1.0 3 c3a c3a o2 58.4790 107.6806
+ 1.0 3 c4 c4 o2 2.6868 20.4033
+ 1.0 3 h1 c4 o2 4.6189 55.3270
+ 1.0 3 c3a o2 h1 53.8614 23.9224
+ 1.0 3 c4 o2 c4 -2.8112
+ 1.0 3 c4 o2 h1 28.5800 18.9277
+ 1.0 4 c4 c4 n2= 19.2440 59.4220
+ 1.0 4 h1 c4 n2= 6.4070 46.3730
+ 1.0 4 h1 c4 p4= 19.8120 16.9400
+ 1.0 4 c4 n2= h1 18.4860 7.8370
+ 1.0 4 h1 n2= h1 8.4900
+ 1.0 4 h1 n2= p4= 40.0630 90.7910
+ 1.0 4 c4 p4= c4 12.8050
+ 1.0 4 c4 p4= h1 11.1260 -19.4700
+ 1.0 4 c4 p4= n2= -7.1280 26.3530
+ 1.0 4 h1 p4= n2= -24.3830 72.9250
+ 1.0 5 o1= n2o o1= -50.0000
+ 1.0 5 o1= s2= o1= 45.0585
+ 1.0 6 c3a c3a n3o 30.5211 59.8025
+ 1.0 6 c4 c4 o2n 2.6868 20.4033
+ 1.0 6 h1 c4 n3o 12.2491 30.5314
+ 1.0 6 h1 c4 o2n 4.6189 55.3270
+ 1.0 6 c3a n3o o1= 40.3757 92.1955
+ 1.0 6 c4 n3o o1= 27.2141 93.9927
+ 1.0 6 h1 n3o o1= -8.6275 58.6036
+ 1.0 6 o1= n3o o1= 95.6936
+ 1.0 7 c3' o2 c4 21.5366 -16.6748
+ 1.0 7 c3' c4 h1 15.5988 14.6287
+ 1.0 7 c3' n3m c3' 20.0533
+ 1.0 7 c3' c3a c3a 23.6977 45.8865
+ 1.0 7 c3a c3a n3m 35.8865 53.6977
+ 1.0 7 c3a c3' o1= 72.8758 76.1093
+ 1.0 7 o1= c3' o2 79.4497 57.0987
+ 1.0 7 c4 c3' o1= 31.8455 46.6613
+ 1.0 7 c4 c3' o2 1.3435 4.6978
+ 1.0 7 n3m c3' o1= 62.7124 52.4045
+ 1.0 9 h1 n2z n2t 37.4419 141.1218
+ 1.0 9 n2z n2t n1t 25.5611 1.2222
+ 1.0 9 n2t n2z c4 195.9722 88.2679
+ 1.0 9 n2z c4 h1 61.9652 3.3182
+ 1.0 9 n2z c4 c4 67.8888 34.8803
+ 1.0 10 c3a c3a si4 14.5831 23.7679
+ 1.0 10 h1 c4 si4 16.6908 18.2764
+ 1.0 10 c3a si4 h1 22.5947 8.7811
+ 1.0 10 c4 si4 c4 18.5805
+ 1.0 10 c4 si4 h1 13.3961 7.4104
+ 1.0 10 c4 si4 si4 16.9455 11.4377
+ 1.0 10 h1 si4 h1 9.3467
+ 1.0 10 h1 si4 si4 5.6630 2.0706
+ 1.0 10 si4 si4 si4 8.9899
+
+
+#torsion_3 compass
+
+> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] }
+
+!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0
+!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------
+ 1.0 1 c3a c3a c3a c3a 8.3667 0.0 1.2000 0.0 0.0000 0.0
+ 1.0 1 c3a c3a c3a c4 0.0000 0.0 4.4072 0.0 0.0000 0.0
+ 1.0 1 c3a c3a c3a h1 0.0000 0.0 3.9661 0.0 0.0000 0.0
+ 1.0 1 c4 c3a c3a h1 0.0000 0.0 1.5590 0.0 0.0000 0.0
+ 1.0 1 h1 c3a c3a h1 0.0000 0.0 2.3500 0.0 0.0000 0.0
+ 1.0 1 c3a c3a c4 c3a -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
+ 1.0 1 c3a c3a c4 c4 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
+ 1.0 1 c3a c3a c4 h1 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
+ 1.0 1 c3a c4 c4 h1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
+ 1.0 1 c4 c4 c4 c4 0.0000 0.0 0.0514 0.0 -0.1430 0.0
+ 1.0 1 c4 c4 c4 h1 0.0000 0.0 0.0316 0.0 -0.1681 0.0
+ 1.0 1 h1 c4 c4 h1 -0.1432 0.0 0.0617 0.0 -0.1530 0.0
+ 1.0 1 * c3a c3a * 0.0000 0.0 4.5000 0.0 0.0000 0.0
+ 1.0 1 * c4 c4 * 0.0000 0.0 0.0000 0.0 -0.1530 0.0
+ 1.0 2 h1 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0500 0.0
+ 1.0 2 h1 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0500 0.0
+ 1.0 2 h1 o2z si4 o2z 0.0000 0.0 0.0000 0.0 -0.0500 0.0
+ 1.0 2 si4 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0100 0.0
+ 1.0 2 si4 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0100 0.0
+ 1.0 2 si4 o2z si4 o2z -0.2250 0.0 0.0000 0.0 -0.0100 0.0
+ 1.0 2 * o2z si4 * 0.0000 0.0 0.0000 0.0 -0.0100 0.0
+ 1.0 3 c3a c3a c3a o2 0.0000 0.0 4.8498 0.0 0.0000 0.0
+ 1.0 3 h1 c3a c3a o2 0.0000 0.0 1.7234 0.0 0.0000 0.0
+ 1.0 3 c3a c3a o2 c4 0.0000 0.0 1.5000 0.0 0.0000 0.0
+ 1.0 3 c3a c3a o2 h1 -0.6900 0.0 0.5097 0.0 0.0095 0.0
+ 1.0 3 c4 c4 c4 o2 0.7137 0.0 0.2660 0.0 -0.2545 0.0
+ 1.0 3 h1 c4 c4 o2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0
+ 1.0 3 o2 c4 c4 o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0
+ 1.0 3 c4 c4 o2 c4 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0
+ 1.0 3 c4 c4 o2 h1 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0
+ 1.0 3 h1 c4 o2 c3a 0.9513 0.0 0.1155 0.0 0.0720 0.0
+ 1.0 3 h1 c4 o2 c4 0.5302 0.0 0.0000 0.0 -0.3966 0.0
+ 1.0 3 h1 c4 o2 h1 0.1863 0.0 -0.4338 0.0 -0.2121 0.0
+ 1.0 4 c3a c3a c3a p4= 0.0000 0.0 5.4770 0.0 0.0000 0.0
+ 1.0 4 h1 c3a c3a p4= 0.0000 0.0 2.2700 0.0 0.0000 0.0
+ 1.0 4 c3a c3a p4= h1 -0.2720 0.0 1.1900 0.0 0.0000 0.0
+ 1.0 4 c3a c3a p4= n2= -0.2720 0.0 1.1900 0.0 0.0000 0.0
+ 1.0 4 c4 c4 c4 n2= 0.0970 0.0 0.0720 0.0 -0.2580 0.0
+ 1.0 4 h1 c4 c4 n2= -0.1510 0.0 0.0100 0.0 -0.1860 0.0
+ 1.0 4 c4 c4 n2= h1 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0
+ 1.0 4 h1 c4 n2= h1 1.2660 0.0 -0.7740 0.0 0.0380 0.0
+ 1.0 4 h1 c4 p4= c4 0.0000 0.0 0.0000 0.0 -0.0680 0.0
+ 1.0 4 h1 c4 p4= h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0
+ 1.0 4 h1 c4 p4= n2= 0.0000 0.0 0.0000 0.0 -0.0680 0.0
+ 1.0 4 h1 n2= p4= c3a 0.0000 0.0 0.0000 0.0 -0.3500 0.0
+ 1.0 4 h1 n2= p4= c4 0.0000 0.0 0.0000 0.0 -0.3690 0.0
+ 1.0 4 h1 n2= p4= h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0
+ 1.0 4 h1 n2= p4= o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0
+ 1.0 4 p4= n2= p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
+ 1.0 4 p4= n2= p4= n2= 1.8000 0.0 0.5000 0.0 2.0000 0.0
+ 1.0 4 h1 n3 p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
+ 1.0 4 h1 n3 p4= n2= 0.0000 0.0 0.0000 0.0 0.0000 0.0
+ 1.0 4 h1 n3 p4= o2 0.0000 0.0 0.0000 0.0 0.0000 0.0
+ 1.0 4 h1 o2 p4= h1 5.7080 0.0 2.1180 0.0 0.0000 0.0
+ 1.0 4 h1 o2 p4= n2= 5.7080 0.0 2.1180 0.0 0.0000 0.0
+ 1.0 4 h1 o2 p4= o2 5.7080 0.0 2.1180 0.0 0.0000 0.0
+ 1.0 4 * o2 p4= * 5.7080 0.0 2.1180 0.0 0.0000 0.0
+ 1.0 4 * c3a n2= * 0.0000 0.0 1.0000 0.0 0.0000 0.0
+ 1.0 4 * c3a p4= * -0.2720 0.0 1.1900 0.0 0.0000 0.0
+ 1.0 4 * c4 n2= * 0.0000 0.0 0.0000 0.0 -0.0200 0.0
+ 1.0 4 * c4 p4= * 0.0000 0.0 0.0000 0.0 -0.0680 0.0
+ 1.0 4 * n2= p4= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0
+ 1.0 4 * n3 p4= * 0.0000 0.0 0.0000 0.0 0.0000 0.0
+ 1.0 6 c3a c3a c3a n3o 0.0000 0.0 7.2124 0.0 0.0000 0.0
+ 1.0 6 h1 c3a c3a n3o 0.0000 0.0 2.9126 0.0 0.0000 0.0
+ 1.0 6 c3a c3a n3o o1= 0.0000 0.0 1.1600 0.0 0.0000 0.0
+ 1.0 6 c4 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0
+ 1.0 6 h1 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0
+ 1.0 6 c4 c4 o2 n3o 0.0000 0.0 -0.4000 0.0 -0.2000 0.0
+ 1.0 6 o1= n3o o2 c4 0.0000 0.0 2.0000 0.0 0.0000 0.0
+ 1.0 7 c3' c3a c3a c3a 0.0000 0.0 4.6282 0.0 0.0000 0.0
+ 1.0 7 c3' c3a c3a h1 0.0000 0.0 2.1670 0.0 0.0000 0.0
+ 1.0 7 c3' n3m c3a c3a 0.0000 0.0 0.6500 0.0 0.0000 0.0
+ 1.0 7 c3' n3m c3' o1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0
+ 1.0 7 c3' o2 c4 c4 0.1302 0.0 -0.3250 0.0 0.1134 0.0
+ 1.0 7 c3' o2 c4 h1 0.9513 0.0 0.1155 0.0 0.0000 0.0
+ 1.0 7 c3a c3a c3' o1= 0.0000 0.0 0.7800 0.0 0.0000 0.0
+ 1.0 7 c3a c3a c3a n3m 0.0000 0.0 3.4040 0.0 0.0000 0.0
+ 1.0 7 c3a n3m c3' o1= 0.0000 0.0 2.0521 0.0 0.0000 0.0
+ 1.0 7 c4 o2 c3' c4 -2.5594 0.0 2.2013 0.0 0.0325 0.0
+ 1.0 7 c4 o2 c3' o1= 0.8905 0.0 3.2644 0.0 0.2646 0.0
+ 1.0 7 o1= c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
+ 1.0 7 o2 c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
+ 1.0 7 n3m c3a c3a h1 0.0000 0.0 3.4040 0.0 0.0000 0.0
+ 1.0 9 h1 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.2637 0.0
+ 1.0 9 c4 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.1823 0.0
+ 1.0 9 n2t n2z c4 h1 0.0000 0.0 0.0000 0.0 -0.2181 0.0
+ 1.0 9 n2t n2z c4 c4 0.0000 0.0 0.0000 0.0 -0.2021 0.0
+ 1.0 9 n2z c4 c4 h1 0.0000 0.0 0.0000 0.0 -0.2259 0.0
+ 1.0 10 c3a c3a c3a si4 0.0000 0.0 4.3270 0.0 0.0000 0.0
+ 1.0 10 h1 c3a c3a si4 0.0000 0.0 1.5093 0.0 0.0000 0.0
+ 1.0 10 c3a c3a si4 * 0.0000 0.0 0.0000 0.0 -0.0231 0.0
+ 1.0 10 c4 c4 si4 si4 -0.3500 0.0 0.0000 0.0 -0.0657 0.0
+ 1.0 10 * c4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0
+ 1.0 10 * si4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0
+
+
+#end_bond-torsion_3 compass
+
+> E = (R - R0) *
+> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
+
+! LEFT RIGHT
+! ------------------------------- -------------------------------
+!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
+!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- -------
+ 1.0 1 c3a c3a c3a c3a -0.1185 6.3204 0.0000
+ 1.0 1 c3a c3a c3a c4 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000
+ 1.0 1 c3a c3a c3a h1 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000
+ 1.0 1 c4 c3a c3a h1 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000
+ 1.0 1 h1 c3a c3a h1 0.0000 -0.6890 0.0000
+ 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 1.0 1 c3a c3a c4 h1 -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000
+ 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 1.0 1 c4 c4 c4 c4 -0.0732 0.0000 0.0000
+ 1.0 1 c4 c4 c4 h1 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219
+ 1.0 1 h1 c4 c4 h1 0.2130 0.3120 0.0777
+ 1.0 3 c3a c3a c3a o2 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000
+ 1.0 3 h1 c3a c3a o2 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000
+ 1.0 3 c3a c3a o2 h1 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323
+ 1.0 3 c4 c4 c4 o2 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138
+ 1.0 3 h1 c4 c4 o2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584
+ 1.0 3 o2 c4 c4 o2 1.0165 0.7553 -0.4609
+ 1.0 3 c4 c4 o2 c4 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576
+ 1.0 3 c4 c4 o2 h1 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025
+ 1.0 3 h1 c4 o2 c4 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408
+ 1.0 3 h1 c4 o2 h1 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000
+ 1.0 7 o1= c3' n3m c3' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666
+ 1.0 7 c4 c4 o2 c3' -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728
+ 1.0 7 h1 c4 o2 c3' 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473
+ 1.0 7 c4 c3' o2 c4 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831
+ 1.0 7 o1= c3' o2 c4 -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426
+ 1.0 7 o1= c3' c4 h1 0.0536 0.0354 0.3853 2.9036 0.5307 0.1439
+ 1.0 7 o2 c3' c4 h1 0.4160 -0.1140 0.7099 0.7800 1.3339 0.3268
+
+
+#middle_bond-torsion_3 compass
+
+> E = (R - R0) *
+> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
+
+!Ver Ref I J K L F(1) F(2) F(3)
+!---- --- ---- ---- ---- ---- -------- ------- -------
+ 1.0 1 c3a c3a c3a c3a 27.5989 -2.3120 0.0000
+ 1.0 1 c3a c3a c3a c4 0.0000 9.1792 0.0000
+ 1.0 1 c3a c3a c3a h1 0.0000 -1.1521 0.0000
+ 1.0 1 c4 c3a c3a h1 0.0000 3.9421 0.0000
+ 1.0 1 h1 c3a c3a h1 0.0000 4.8228 0.0000
+ 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000
+ 1.0 1 c3a c3a c4 h1 -5.5679 1.4083 0.3010
+ 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000
+ 1.0 1 c4 c4 c4 c4 -17.7870 -7.1877 0.0000
+ 1.0 1 c4 c4 c4 h1 -14.8790 -3.6581 -0.3138
+ 1.0 1 h1 c4 c4 h1 -14.2610 -0.5322 -0.4864
+ 1.0 3 c3a c3a c3a o2 0.0000 4.8255 0.0000
+ 1.0 3 h1 c3a c3a o2 0.0000 5.5432 0.0000
+ 1.0 3 c3a c3a o2 h1 1.1580 3.2697 3.5132
+ 1.0 3 c4 c4 c4 o2 -21.8842 -7.6764 -0.6868
+ 1.0 3 h1 c4 c4 o2 -16.7975 -1.2296 -0.2750
+ 1.0 3 o2 c4 c4 o2 -17.2585 -3.6157 -0.8364
+ 1.0 3 c4 c4 o2 c4 -5.9288 -2.7007 -0.3175
+ 1.0 3 c4 c4 o2 h1 1.2472 0.0000 0.7485
+ 1.0 3 h1 c4 o2 c4 -6.8007 -4.6546 -1.4101
+ 1.0 3 h1 c4 o2 h1 0.0000 0.9241 -0.5889
+ 1.0 4 c4 c4 c4 n2= 0.0000 0.0000 0.0000
+ 1.0 4 h1 c4 c4 n2= -3.5150 -2.2980 -1.2770
+ 1.0 4 c4 c4 n2= h1 -2.3800 2.5290 -0.7300
+ 1.0 4 h1 c4 n2= h1 -0.4140 -2.8620 0.0070
+ 1.0 4 p4= n2= p4= n2= 0.0000 0.0000 0.0000
+ 1.0 7 c3' c3a c3a c3a 0.0000 3.8762 0.0000
+ 1.0 7 o1= c3' n3m c3' -0.1118 -1.1990 0.6784
+ 1.0 7 c4 c4 o2 c3' 9.9416 2.6421 2.2333
+ 1.0 7 h1 c4 o2 c3' 7.7147 4.2557 -1.0118
+ 1.0 7 o1= c3' c3a c3a 0.0000 2.4002 0.0000
+ 1.0 7 c3a c3a c3a n3m 0.0000 5.2012 0.0000
+ 1.0 7 c4 c3' o2 c4 1.3445 3.5515 -4.9202
+ 1.0 7 o1= c3' o2 c4 0.4552 7.3091 0.2842
+ 1.0 7 o1= c3' c4 h1 0.0000 0.0000 -1.0000
+ 1.0 7 o2 c3' c4 h1 -13.7686 -2.5959 1.1934
+ 1.0 7 h1 c3a c3a n3m 0.0000 5.2012 0.0000
+ 1.0 10 c3a c3a c3a si4 0.0000 11.1576 0.0000
+ 1.0 10 h1 c3a c3a si4 0.0000 6.2168 0.0000
+ 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.3146
+ 1.0 10 h1 c4 si4 h1 0.0000 0.0000 -0.5906
+ 1.0 10 h1 c4 si4 si4 0.0000 0.0000 -0.1909
+ 1.0 10 c4 si4 si4 h1 0.0000 0.0000 -0.6941
+ 1.0 10 h1 si4 si4 h1 0.0000 0.0000 -0.6302
+
+
+#angle-torsion_3 compass
+
+> E = (Theta - Theta0) *
+> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
+
+! LEFT RIGHT
+! ------------------------------- -------------------------------
+!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
+!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- -------
+ 1.0 1 c3a c3a c3a c3a 1.9767 1.0239 0.0000
+ 1.0 1 c3a c3a c3a c4 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000
+ 1.0 1 c3a c3a c3a h1 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000
+ 1.0 1 c4 c3a c3a h1 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000
+ 1.0 1 h1 c3a c3a h1 0.0000 2.4501 0.0000
+ 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 1.0 1 c3a c3a c4 h1 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461
+ 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 1.0 1 c4 c4 c4 c4 0.3886 -0.3139 0.1389
+ 1.0 1 c4 c4 c4 h1 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988
+ 1.0 1 h1 c4 c4 h1 -0.8085 0.5569 -0.2466
+ 1.0 3 c3a c3a c3a o2 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000
+ 1.0 3 h1 c3a c3a o2 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000
+ 1.0 3 c3a c3a o2 h1 -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980
+ 1.0 3 c4 c4 c4 o2 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331
+ 1.0 3 h1 c4 c4 o2 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273
+ 1.0 3 o2 c4 c4 o2 0.5511 0.9737 -0.6673
+ 1.0 3 c4 c4 o2 c4 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703
+ 1.0 3 c4 c4 o2 h1 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888
+ 1.0 3 h1 c4 o2 c4 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653
+ 1.0 3 h1 c4 o2 h1 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944
+ 1.0 4 c4 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670
+ 1.0 4 h1 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670
+ 1.0 4 c4 c4 n2= h1 -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440
+ 1.0 4 h1 c4 n2= h1 -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090
+ 1.0 6 c3a c3a c3a n3o 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000
+ 1.0 6 h1 c3a c3a n3o 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000
+ 1.0 6 c3a c3a n3o o1= 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000
+ 1.0 6 h1 c4 n3o o1= 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000
+ 1.0 6 o1= n3o o2 c4 -3.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 1.0 7 o1= c3' n3m c3' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188
+ 1.0 7 c4 c4 o2 c3' -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229
+ 1.0 7 h1 c4 o2 c3' -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971
+ 1.0 7 c4 c3' o2 c4 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405
+ 1.0 7 o1= c3' o2 c4 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327
+ 1.0 7 o1= c3' c4 h1 -2.0667 0.7308 -0.2083 14.4728 0.3339 0.0800
+ 1.0 7 o2 c3' c4 h1 -0.0241 1.4427 0.1212 13.2959 0.8005 -0.0071
+ 1.0 10 c3a c3a c3a si4 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000
+ 1.0 10 h1 c3a c3a si4 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000
+ 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932
+ 1.0 10 h1 c4 si4 c4 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272
+
+
+#wilson_out_of_plane compass
+
+> E = K * (Chi - Chi0)^2
+
+!Ver Ref I J K L K Chi0
+!---- --- ---- ---- ---- ---- ------- ----
+ 1.0 1 c3a c3a c3a c3a 7.1794 0.0
+ 1.0 1 c3a c3a c3a c4 7.8153 0.0
+ 1.0 1 c3a c3a c3a h1 4.8912 0.0
+ 1.0 3 c3a c3a c3a o2 13.0421 0.0
+ 1.0 4 c3a c3a c3a n2= 8.0000 0.0
+ 1.0 4 c3a c3a c3a p4= 6.7090 0.0
+ 1.0 6 c3a c3a c3a n3o 0.9194 0.0
+ 1.0 6 c3a n3o o1= o1= 36.2612 0.0
+ 1.0 6 c4 n3o o1= o1= 44.3062 0.0
+ 1.0 6 h1 n3o o1= o1= 38.5581 0.0
+ 1.0 6 o1= n3o o1= o2 45.0000 0.0
+ 1.0 7 c3' c3' n3m c3a 0.0000 0.0
+ 1.0 7 c3' c3a c3a c3a 17.0526 0.0
+ 1.0 7 c3' n3m c3' c3a 0.0000 0.0
+ 1.0 7 c3a c3a n3m c3a 17.0526 0.0
+!1.0 7 c3a c3a c3a n3m 17.0526 0.0
+ 1.0 7 c3a c3' n3m o1= 30.0000 0.0
+!1.0 7 c3a c3a c3' c3a 17.0526 0.0
+!1.0 7 c3a c3' o1= n3m 30.0000 0.0
+ 1.0 7 c3a o1= c3' n3m 30.0000 0.0
+ 1.0 7 c4 c3' o2 o1= 46.9264 0.0
+ 1.0 10 c3a c3a si4 c3a 5.3654 0.0
+
+
+#angle-angle compass
+
+> E = K * (Theta - Theta0) * (Theta' - Theta0')
+
+! J' I' K'
+!Ver Ref I J K K
+!---- --- ---- ---- ---- ---- -------
+ 1.0 1 c3a c3a c3a c3a 0.0000
+ 1.0 1 c3a c3a c3a h1 0.0000
+ 1.0 1 c3a c3a h1 c3a 0.0000
+ 1.0 1 c4 c4 c3a h1 2.0403
+ 1.0 1 h1 c4 c3a h1 3.0118
+ 1.0 1 c3a c4 c4 h1 -1.8202
+ 1.0 1 c4 c4 c4 c4 -0.1729
+ 1.0 1 c4 c4 c4 h1 -1.3199
+ 1.0 1 h1 c4 c4 h1 -0.4825
+ 1.0 1 c3a c4 h1 c4 1.0827
+ 1.0 1 c3a c4 h1 h1 2.3794
+ 1.0 1 c4 c4 h1 c4 0.1184
+ 1.0 1 c4 c4 h1 h1 0.2738
+ 1.0 1 h1 c4 h1 h1 -0.3157
+ 1.0 3 c3a c3a c3a o2 0.0000
+ 1.0 3 c3a c3a o2 c3a 0.0000
+ 1.0 3 c4 c4 c4 o2 -0.8330
+ 1.0 3 h1 c4 c4 o2 2.5926
+ 1.0 3 c4 c4 h1 o2 3.9177
+ 1.0 3 h1 c4 h1 o2 2.4259
+ 1.0 3 c4 c4 o2 c4 -3.5744
+ 1.0 3 c4 c4 o2 h1 0.1689
+ 1.0 3 h1 c4 o2 h1 2.1283
+ 1.0 4 h1 c4 c4 n2= 1.0910
+ 1.0 4 c4 c4 h1 n2= 2.7530
+ 1.0 4 h1 c4 h1 n2= 1.7680
+ 1.0 4 c4 c4 n2= h1 -1.3060
+ 1.0 4 h1 c4 n2= h1 -2.9470
+ 1.0 7 h1 c4 c3' o2 4.7955
+ 1.0 7 c3' c4 h1 h1 -1.7653
+ 1.0 11 h1 c4 c3' h1 0.0
+ 1.0 10 h1 c4 h1 si4 0.0000
+ 1.0 10 h1 c4 si4 h1 2.2050
+ 1.0 10 c4 si4 c4 h1 3.3827
+ 1.0 10 c4 si4 c4 si4 1.3465
+ 1.0 10 h1 si4 c4 h1 4.6809
+ 1.0 10 si4 si4 c4 si4 -5.6849
+ 1.0 10 c4 si4 h1 c4 2.7963
+ 1.0 10 c4 si4 h1 h1 4.4559
+ 1.0 10 c4 si4 h1 si4 3.4758
+ 1.0 10 h1 si4 h1 h1 2.0665
+ 1.0 10 si4 si4 h1 si4 3.4924
+ 1.0 10 c4 si4 si4 c4 2.0805
+ 1.0 10 c4 si4 si4 h1 -2.9623
+ 1.0 10 c4 si4 si4 si4 4.5272
+ 1.0 10 h1 si4 si4 h1 1.6082
+ 1.0 10 si4 si4 si4 h1 4.1996
+
+
+#angle-angle-torsion_1 compass
+
+> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
+
+!Ver Ref I J K L K(Ang,Ang,Tor)
+!---- --- ---- ---- ---- ---- --------------
+ 1.0 1 c3a c3a c3a c3a 0.0000
+ 1.0 1 c3a c3a c3a c4 -14.4097
+ 1.0 1 c3a c3a c3a h1 -4.8141
+ 1.0 1 c4 c3a c3a h1 4.4444
+ 1.0 1 h1 c3a c3a h1 0.3598
+ 1.0 1 c3a c3a c4 h1 -5.8888
+ 1.0 1 c4 c4 c4 c4 -22.0450
+ 1.0 1 c4 c4 c4 h1 -16.1640
+ 1.0 1 h1 c4 c4 h1 -12.5640
+ 1.0 3 c3a c3a c3a o2 -21.0247
+ 1.0 3 h1 c3a c3a o2 4.2296
+ 1.0 3 c3a c3a o2 h1 -4.6072
+ 1.0 3 c4 c4 c4 o2 -29.0420
+ 1.0 3 h1 c4 c4 o2 -20.2006
+ 1.0 3 o2 c4 c4 o2 -14.0484
+ 1.0 3 c4 c4 o2 c4 -19.0059
+ 1.0 3 c4 c4 o2 h1 -12.1038
+ 1.0 3 h1 c4 o2 c4 -16.4438
+ 1.0 3 h1 c4 o2 h1 -10.5093
+ 1.0 4 c4 c4 c4 n2= 0.0000
+ 1.0 4 h1 c4 c4 n2= -27.5060
+ 1.0 4 c4 c4 n2= h1 -8.8980
+ 1.0 4 h1 c4 n2= h1 -9.6280
+ 1.0 4 h1 c4 p4= c4 -25.5460
+ 1.0 4 h1 c4 p4= h1 -16.0180
+ 1.0 4 h1 c4 p4= n2= -19.9340
+ 1.0 4 h1 n2= p4= c4 -11.1020
+ 1.0 4 h1 n2= p4= h1 -3.7880
+ 1.0 6 c3a c3a c3a n3o -34.9681
+ 1.0 6 h1 c3a c3a n3o 2.1508
+ 1.0 6 c3a c3a n3o o1= -18.0436
+ 1.0 6 h1 c4 n3o o1= -16.2615
+ 1.0 7 o1= c3' n3m c3' -3.3556
+ 1.0 7 c4 c4 o2 c3' -15.7082
+ 1.0 7 h1 c4 o2 c3' -13.1500
+ 1.0 7 c4 c3' o2 c4 -12.2070
+ 1.0 7 o1= c3' o2 c4 -32.9368
+ 1.0 7 o1= c3' c4 h1 -23.1923
+ 1.0 7 o2 c3' c4 h1 -13.9734
+ 1.0 10 c4 si4 c4 h1 -17.5802
+ 1.0 10 h1 si4 c4 h1 -12.9341
+ 1.0 10 h1 c4 si4 si4 -13.3679
+ 1.0 10 c4 si4 si4 h1 -16.9141
+ 1.0 10 h1 si4 si4 h1 -10.8232
+ 1.0 10 h1 si4 si4 si4 -12.2900
+
+
+#nonbond(9-6) compass
+
+> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
+> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
+>
+> eps(ij) = 2 sqrt(eps(i) * eps(j)) *
+> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
+
+@combination sixth-power
+@type r-eps
+
+!Ver Ref I r eps
+!---- --- ---- --------- ---------
+ 1.0 1 c3a 3.9150 0.0680
+ 1.0 1 c4 3.8540 0.0620
+ 1.0 1 c43 3.8540 0.0400
+ 1.0 1 c44 3.8540 0.0200
+ 1.0 1 h1 2.8780 0.0230
+ 1.0 2 o2z 3.3000 0.0800
+ 1.0 2 si4 4.4050 0.1980
+ 1.0 2 si4c 4.2900 0.1310
+ 1.0 3 c4o 3.8150 0.0680
+ 1.0 3 h1o 1.0870 0.0080
+ 1.0 3 o2 3.3000 0.0800
+ 1.0 3 o2e 3.3000 0.1200
+ 1.0 3 o2h 3.5800 0.0960
+ 1.0 4 n2= 3.8300 0.0960
+ 1.0 4 p4= 4.2950 0.0650
+ 1.0 5 he 2.9000 0.0050
+ 1.0 5 ne 3.2000 0.0550
+ 1.0 5 ar 3.8800 0.2000
+ 1.0 5 kr 4.3000 0.2800
+ 1.0 5 xe 4.2600 0.3900
+ 1.0 5 h1h 1.4210 0.0216
+ 1.0 5 n1n 3.8008 0.0598
+ 1.0 5 c1o 4.0120 0.0530
+ 1.0 5 o1o 3.4758 0.0780
+ 1.0 5 o1c 3.6020 0.0850
+ 1.0 5 n1o 3.4600 0.1280
+ 1.0 5 o1n 3.3000 0.1560
+ 1.0 5 c2= 3.9150 0.0680
+ 1.0 5 s2= 4.0470 0.1250
+ 1.0 5 n2o 3.5290 0.3330
+ 1.0 5 o1= 3.4300 0.1920
+ 1.0 5 o1=* 3.3600 0.0670
+ 1.0 5 s1= 4.0070 0.3130
+ 1.0 6 n3o 3.7600 0.0480
+ 1.0 6 o12 3.4000 0.0480
+ 1.0 6 o2n 3.6500 0.2000
+ 1.0 7 c3' 3.9000 0.0640
+ 1.0 7 n3m 3.7200 0.1500
+ 1.0 7 o2s 3.3000 0.0960
+ 1.1 8 c4o 3.8700 0.0748
+ 1.1 8 c41o 3.8700 0.1080
+ 1.1 8 c43o 3.6700 0.0498
+ 1.0 9 c4z 3.6500 0.0800
+ 1.0 9 n1z 3.5200 0.0850
+ 1.0 9 n2t 3.3000 0.0500
+ 1.0 9 n2z 3.4000 0.1200
+
+
+#bond_increments compass
+
+!Ver Ref I J DeltaIJ DeltaJI
+!---- --- ---- ---- ------- -------
+ 1.0 1 c3a c3a 0.0000 0.0000
+ 1.0 1 c3a c4 0.0000 0.0000
+ 1.0 1 c3a h1 -0.1268 0.1268
+ 1.0 1 c4 c4 0.0000 0.0000
+ 1.0 1 c4 h1 -0.0530 0.0530
+ 1.0 2 o2z si4 -0.2225 0.2225
+ 1.0 3 c3a o2e 0.0420 -0.0420
+ 1.0 3 c3a o2h 0.0420 -0.0420
+ 1.0 3 c4 o2e 0.1600 -0.1600
+ 1.0 3 c4 o2h 0.1600 -0.1600
+ 1.0 3 h1 o2 0.4200 -0.4200
+ 1.0 3 h1 o2h 0.4200 -0.4200
+ 1.0 4 c3a n2= 0.1990 -0.1990
+ 1.0 4 c3a p4= -0.0600 0.0600
+ 1.0 4 c4 n2= 0.3450 -0.3450
+ 1.0 4 c4 p4= -0.0500 0.0500
+ 1.0 4 cl1p p4= -0.1200 0.1200
+ 1.0 4 f1p p4= -0.1800 0.1800
+ 1.0 4 h1 n2= 0.3280 -0.3280
+ 1.0 4 h1 p4= -0.0500 0.0500
+ 1.0 4 n2= n2= 0.0000 0.0000
+ 1.0 4 n2= n3 0.0250 -0.0250
+ 1.0 4 n2= o2 -0.0430 0.0430
+ 1.0 4 n2= p4= -0.3500 0.3500
+ 1.0 4 n3 p4= -0.1200 0.1200
+ 1.0 4 o2 p4= -0.1400 0.1400
+ 1.0 5 c1o o1c -0.0203 0.0203
+ 1.0 5 c2= o1= 0.4000 -0.4000
+ 1.0 5 c2= s1= 0.0258 -0.0258
+ 1.0 5 n2o o1= 0.0730 -0.0730
+ 1.0 5 h1h h1h 0.0000 0.0000
+ 1.0 5 n1n n1n 0.0000 0.0000
+ 1.0 5 n1o o1n 0.0288 -0.0288
+ 1.0 5 o1= s2= -0.2351 0.2351
+ 1.0 5 o1o o1o 0.0000 0.0000
+ 1.0 6 c3a n3o 0.2390 -0.2390
+ 1.0 6 c4 n3o 0.2100 -0.2100
+ 1.0 6 c4 o2n 0.3170 -0.3170
+ 1.0 6 h1 n3o 0.1880 -0.1880
+ 1.0 6 n3o o1= 0.4280 -0.4280
+ 1.0 6 n3o o2n 0.0010 -0.0010
+ 1.0 7 c3' o2e 0.1120 -0.1120
+ 1.0 7 c3' c4 0.0000 0.0000
+ 1.0 7 c3' o1= 0.4500 -0.4500
+ 1.0 7 c3' c3a 0.0350 -0.0350
+ 1.0 7 c3' n3m 0.0000 0.0000
+ 1.0 7 c3a n3m 0.0950 -0.0950
+ 1.1 8 h1 o2h 0.4100 -0.4100
+ 1.0 9 n2z c4 -0.3110 0.3110
+ 1.0 9 n2z h1 -0.3350 0.3350
+ 1.0 9 n2t n1t 0.3860 -0.3860
+ 1.0 9 n2t n2z 0.2470 -0.2470
+ 1.0 10 c3a si4 -0.1170 0.1170
+ 1.0 10 c4 si4 -0.1350 0.1350
+ 1.0 10 h1 si4 -0.1260 0.1260
+
+#templates compass
+
+type: ?
+ ! anything
+ template: (>*)
+end_type
+
+type: ar
+ ! Argon atom
+ template: (>Ar)
+end_type
+
+type:c1o
+ ! Carbon in CO
+ template: [>C[~O]]
+end_type
+
+type:c2=
+ ! Carbon in =C= (e.g. CO2, CS2)
+ template: [>C[~*][~*]]
+end_type
+
+type:c3'
+ ! Carbonyl carbon [one polar substituent such as O,N]
+ ! e.g. amide, acid and ester
+ template: (>C (~O) (~*) (~*))
+ atom_test:1
+ hybridization:sp2
+ end_test
+ atom_test:3
+ allowed_elements: C, H
+ end_test
+ atom_test:4
+ allowed_elements: O, N
+ end_test
+end_type
+
+type:c3a
+ ! SP2 aromatic carbon
+ template:(>C(~*)(~*)(~*))
+ atom_test:1
+ hybridization: SP2
+ aromaticity:AROMATIC
+ end_test
+end_type
+
+type:c3a
+ ! Transferred from pcff - may not be required.
+ ! This is used for aromatic carbons that fail the aromaticity test because
+ ! the current ring checker is too lame to figure on a ring with more than
+ ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict
+ ! with the above 'c3a' definition. This can be removed when the ring checker
+ ! is made more robust.
+ template: [>C(-*)(:*)(:*)]
+ atom_test:1
+ hybridization:SP2
+ aromaticity:NON_AROMATIC
+ end_test
+end_type
+
+type:c4
+ ! generic SP3 carbon
+ template: (>C(-*)(-*)(-*)(-*))
+ atom_test:1
+ hybridization:SP3
+ end_test
+end_type
+
+type:c41o
+ ! Carbon, sp3, in methanol (and dimethyl ether?)
+ template: [>C(-O(-*))(-H)(-H)(-H)]
+ atom_test:1
+ hybridization:SP3
+ end_test
+ atom_test:3
+ allowed_elements:C,H
+end_type
+
+type: c43
+ ! sp3 carbon with 1 h and 3 heavy atoms
+ template: (>C(-H)(-*)(-*)(-*))
+ atom_test:1
+ hybridization:SP3
+ atom_test:3
+ disallowed_elements:H
+ atom_test:4
+ disallowed_elements:H
+ atom_test:5
+ disallowed_elements:H
+ end_test
+end_type
+
+type:c43o
+ ! Carbon, sp3, in secondary alcohols
+ template: [>C(-O(-H))(-H)(-C)(-C)]
+ atom_test:1
+ hybridization:SP3
+ end_test
+end_type
+
+type: c44
+ ! sp3 carbon with four heavy atoms attached
+ template: (>C(-*)(-*)(-*)(-*))
+ atom_test:1
+ hybridization:SP3
+ atom_test:2
+ disallowed_elements:H
+ atom_test:3
+ disallowed_elements:H
+ atom_test:4
+ disallowed_elements:H
+ atom_test:5
+ disallowed_elements:H
+ end_test
+end_type
+
+type: c4o
+ ! alpha carbon (e.g. alpha to oxygen in ethers and alcohols)
+ template: (>C(-O)(-*)(-*)(-*))
+ atom_test:1
+ hybridization:SP3
+ end_test
+end_type
+
+type: c4z
+ ! Carbon, sp3, bonded to -N3 (azides)
+ template: (>C(-N(~N(~N)))(-*)(-*)(-*))
+ atom_test:1
+ hybridization:SP3
+ end_test
+end_type
+
+type:h1
+ ! nonpolar hydrogen
+ template: (>H (-*) )
+ atom_test:2
+ allowed_elements:C,Si
+ end_test
+end_type
+
+type:h1h
+ ! Hydrogen in H2
+ template: [>H[-H]]
+end_type
+
+type:h1o
+ ! strongly polar hydrogen (bonded to fluorine, nitrogen, Oxygen - h* in pcff)
+ template: (>H(-*))
+ atom_test:2
+ allowed_elements:O,N,F
+ end_test
+end_type
+
+type: he
+ ! Helium atom
+ template: (>He)
+end_type
+
+type: kr
+ ! Krypton atom
+ template: (>Kr)
+end_type
+
+type:n1n
+ ! Nitrogen in N2
+ template: [>N[~N]]
+end_type
+
+type:n1o
+ ! Nitrogen in NO
+ template: [>N[~O]]
+end_type
+
+type:n1z
+ ! Nitrogen, terminal atom in -N3
+ template: [>N[~N[~N(~*)]]]
+end_type
+
+type:n2=
+ ! Nitrogen (in phosphazenes, or generic???)
+ template: [>N(~*)(~*)]
+end_type
+
+type:n2o
+ ! Nitrogen in NO2
+ template: [>N[~O][~O]]
+end_type
+
+type:n2t
+ ! Nitrogen, central atom in -N3
+ template: [>N[~N][~N(~*)]]
+end_type
+
+type:n2z
+ ! Nitrogen, first atom in -N3
+ template: (>N[~N[~N]](~*))
+end_type
+
+type: n3m
+ ! sp3 nitrogen in amides without hydrogen
+ template: (>N(-C[=O])(-C)(-C))
+ atom_test:1
+ hybridization:SP3
+ end_test
+end_type
+
+type: n3o
+ ! Nitrogen in nitro group
+ template: (>N[~O][~O](~O(~C)))
+end_type
+
+type: ne
+ ! Neon atom
+ template: (>Ne)
+end_type
+
+type:o1=
+ ! Oxygen in NO2 and SO2 [and carbonyl]
+ template: (>O(~*))
+ atom_test:2
+ allowed_elements:N,S,C
+ end_test
+end_type
+
+type:o1=*
+ ! Oxygen in CO2
+ template: [>O[~C[~O]]]
+end_type
+
+type:o12
+ ! Oxygen in nitro group -NO2
+ template: [>O[~N[~O](~*)]]
+end_type
+
+type:o1c
+ ! Oxygen in CO
+ template: [>O[~C]]
+end_type
+
+type:o1n
+ ! Oxygen in NO
+ template: [>O[~N]]
+end_type
+
+type:o1o
+ ! Oxygen in O2
+ template: [>O[~O]]
+end_type
+
+type:o2
+ ! Generic oxygen with two bonds attached
+ template: [>O(~*)(~*)]
+end_type
+
+type:o2e
+ ! Ether oxygen
+ template: [>O(-C)(-C)]
+ atom_test: 1
+ aromaticity:NON_AROMATIC
+ end_test
+end_type
+
+type:o2h
+ ! Hydroxyl oxygen
+ template: (>O[-H](~*))
+end_type
+
+type:o2n
+ ! Oxygen in nitrates
+ template: (>O[~N[~O][~O]](~C))
+end_type
+
+type:o2s
+ ! Ester oxygen
+ template: (>O[~C[~O](~*)](~C))
+end_type
+
+type: o2z
+ ! Oxygen in siloxanes and zeolites
+ template: (>O(-Si)(-*) )
+ atom_test: 3
+ allowed_elements: Si, H
+ end_test
+end_type
+
+type: p4=
+ ! Phosphorous [in phosphazenes]
+ template: (>P(~*)(~*)(~*)(~*))
+end_type
+
+type:s1=
+ ! Sulfur in CS2
+ template: [>S[~C[~S]]]
+end_type
+
+type:s2=
+ ! Sulfur in SO2
+ template: [>S[~O][~O]]
+end_type
+
+type: si4
+ ! Generic silicon with four bonds attached
+ template: (>Si(-*)(-*)(-*)(-*))
+end_type
+
+type: si4c
+ ! A subset of si4, non-hydrogen atom attached [siloxanes??]
+ template: (>Si(-O)(-*)(-*)(-*))
+ atom_test: 3
+ allowed_elements: O, C
+ end_test
+ atom_test: 4
+ allowed_elements: O, C
+ end_test
+ atom_test: 5
+ allowed_elements: O, C
+ end_test
+end_type
+
+type: xe
+ ! Xenon atom
+ template: (>Xe)
+end_type
+
+precedence:
+(?
+ (ar)
+ (c1o)
+ (c2=)
+ (c3a) (c3')
+ (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) )
+ (h1) (h1h) (h1o)
+ (he)
+ (kr)
+ (n1n) (n1o) (n1z)
+ (n2= (n2o) (n2t) (n2z) )
+ (n3m) (n3o)
+ (ne)
+ (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o)
+ (o2 (o2e(o2s)) (o2h) (o2n) (o2z) )
+ (p4=)
+ (s1=)
+ (s2=)
+ (si4 (si4c) )
+ (xe)
+)
+end_precedence
+
+
+
+#reference 1
+@Author tester
+@Date 01-Jun-09
+Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998)
+
+This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that
+we neither support this version, nor make any warranty as to the correctness of the parameters.
+We have checked the numbers against the literature, but of course there may still be errors,
+including errors of interpretation. Also, the current version of COMPASS may well be different
+that that originally published.
+
+If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com
+
+#reference 2
+@Author tester
+@Date 27-Jun-09
+Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z)
+
+#reference 3
+@Author tester
+@Date 27-Jun-09
+Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997)
+
+#reference 4
+@Author tester
+@Date 30-Jun-09
+Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998)
+
+#reference 5
+@Author tester
+@Date 28-Jun-09
+Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000)
+
+#reference 6
+@Author tester
+@Date 29-Jun-09
+Parameters for nitrate esters from JPC B104, 2477-89 (2000)
+
+#reference 7
+@Author tester
+@Date 30-Jun-09
+Parameters for Ultem (imides) from Polymer 43, 599-607 (2002)
+
+#reference 8
+@Author tester
+@Date 30-Jun-09
+Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004)
+
+#reference 9
+@Author tester
+@Date 30-Jun-09
+Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004)
+
+#reference 10
+@Author tester
+@Date 02-Jul-09
+Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff)
diff --git a/tools/moltemplate/moltemplate/force_fields/compass_published.lt b/tools/moltemplate/moltemplate/force_fields/compass_published.lt
new file mode 100644
index 0000000000000000000000000000000000000000..3ec7595f28baf46ebc9c330415e035b6c277934b
--- /dev/null
+++ b/tools/moltemplate/moltemplate/force_fields/compass_published.lt
@@ -0,0 +1,4148 @@
+# This file was generated automatically using:
+# msifrc2lt.py -name COMPASS < compass_published.frc > compass_published.lt
+
+# This is an incomplete version of the COMPASS force field based on available
+# public sources. Parameters for common atoms and many groups are missing
+# (for example, sp2 carbons and the NH2 amine group). The commercial version
+# of COMPASS is much larger and presumably includes more up to date
+# parameters and parameters for a wider range of atom types and molecule types.
+# (However files containing those force field parameters have not been publicly
+# disclosed.) We would like to thank Materials Design Inc. for collecting
+# these force field parameters and making them publicly available.
+
+# USAGE: You can create molecules using this force-field this way:
+#
+# MyMolecule inherits COMPASS {
+# # atom-id mol-id atom-type charge X Y Z
+# write('Data Atoms') {
+# $atom:C1 $mol @atom:c4 0.00 -0.6695 0.000000 0.000000
+# $atom:H11 $mol @atom:h1 0.00 -1.234217 -0.854458 0.000000
+# : : : : : :
+# }
+# }
+#
+# You can omit the atom charge in your molecule definition.
+# (Partial charges will be assigned later according to the force field rules.)
+# Responsibility for choosing the atom types (eg "@atom:c4", "@atom:h1") falls
+# on the user. You must select the type of each atom in the molecule carefully
+# by looking at the description in the "Data Masses" section of this file
+# (see below), and looking for a reasonable match. If your simulation is
+# non-neutral, or moltemplate complains that you have missing bond, angle, or
+# dihedral types, this means at least one of your atom types is incorrect.
+
+
+
+COMPASS {
+
+
+ # AtomType Mass # "Description" (version, reference)
+
+ write_once("Data Masses") {
+ @atom:ar 39.944 # Ar, "argon" (ver=1.0, ref=5)
+ @atom:c3a 12.01115 # C, "aromatic carbon" (ver=1.0, ref=1)
+ @atom:c1o 12.01115 # C, "carbon in CO" (ver=1.0, ref=5)
+ @atom:c2= 12.01115 # C, "carbon in CO2 and CS2" (ver=1.0, ref=5)
+ @atom:c3prime 12.01115 # C, "carbonyl carbon [one polar substituent]" (ver=1.0, ref=7)
+ @atom:c4 12.01115 # C, "generic sp3 carbon" (ver=1.0, ref=1)
+ @atom:c41o 12.01115 # C, "carbon, sp3, in methanol" (ver=1.0, ref=8)
+ @atom:c43o 12.01115 # C, "carbon, sp3 in secondary alcohols" (ver=1.0, ref=8)
+ @atom:c43 12.01115 # C, "sp3 carbon with three heavy atoms attached" (ver=1.0, ref=1)
+ @atom:c44 12.01115 # C, "sp3 carbon with four heavy atoms attached" (ver=1.0, ref=1)
+ @atom:c4o 12.01115 # C, "alpha carbon" (ver=1.0, ref=3)
+ @atom:c4z 12.01115 # C, "carbon, sp3, bonded to -N3" (ver=1.0, ref=9)
+ @atom:h1 1.00797 # H, "nonpolar hydrogen" (ver=1.0, ref=1)
+ @atom:h1h 1.00797 # H, "hydrogen in H2" (ver=1.0, ref=5)
+ @atom:h1o 1.00797 # H, "strongly polar hydrogen, bonded to O,F" (ver=1.0, ref=3)
+ @atom:he 4.003 # He, "helium" (ver=1.0, ref=5)
+ @atom:kr 83.8 # Kr, "krypton" (ver=1.0, ref=5)
+ @atom:n1n 14.0067 # N, "nitrogen in N2" (ver=1.0, ref=5)
+ @atom:n1o 14.0067 # N, "nitrogen in NO" (ver=1.0, ref=5)
+ @atom:n1z 14.0067 # N, "nitrogen, terminal atom in -N3" (ver=1.0, ref=5)
+ @atom:n2= 14.0067 # N, "nitrogen" (ver=1.0, ref=4)
+ @atom:n2o 14.0067 # N, "nitrogen in NO2" (ver=1.0, ref=5)
+ @atom:n2t 14.0067 # N, "nitrogen, central atom in -N3" (ver=1.0, ref=9)
+ @atom:n2z 14.0067 # N, "nitrogen, first atom in -N3" (ver=1.0, ref=9)
+ @atom:n3m 14.0067 # N, "sp3 nitrogen in amides without hydrogen" (ver=1.0, ref=7)
+ @atom:n3o 14.0067 # N, "nitrogen in nitro group" (ver=1.0, ref=6)
+ @atom:ne 20.183 # Ne, "neon" (ver=1.0, ref=5)
+ @atom:o1= 15.9994 # O, "oxygen in NO2 and SO2 [and carbonyl]" (ver=1.0, ref=5)
+ @atom:o1=star 15.9994 # O, "oxygen in CO2" (ver=1.0, ref=5)
+ @atom:o12 15.9994 # O, "oxygen in nitro group (-NO2)" (ver=1.0, ref=6)
+ @atom:o1c 15.9994 # O, "oxygen in CO" (ver=1.0, ref=5)
+ @atom:o1n 15.9994 # O, "oxygen in NO" (ver=1.0, ref=5)
+ @atom:o1o 15.9994 # O, "oxygen in O2" (ver=1.0, ref=5)
+ @atom:o2 15.9994 # O, "generic oxygen with two bonds attached" (ver=1.0, ref=2)
+ @atom:o2e 15.9994 # O, "ether oxygen" (ver=1.0, ref=3)
+ @atom:o2h 15.9994 # O, "hydroxyl oxygen" (ver=1.0, ref=3)
+ @atom:o2n 15.9994 # O, "oxygen in nitrates" (ver=1.0, ref=6)
+ @atom:o2s 15.9994 # O, "ester oxygen" (ver=1.0, ref=7)
+ @atom:o2z 15.9994 # O, "oxygen, in siloxanes and zeolites" (ver=1.0, ref=2)
+ @atom:p4= 30.9738 # P, "phosphorous" (ver=1.0, ref=4)
+ @atom:s1= 32.064 # S, "sulfur in CS2" (ver=1.0, ref=5)
+ @atom:s2= 32.064 # S, "sulfur in SO2" (ver=1.0, ref=5)
+ @atom:si4 28.086 # Si, "generic silicon with four bonds attached" (ver=1.0, ref=2)
+ @atom:si4c 28.086 # Si, "a subset of si4, non-hydrogen atom attached [siloxanes]" (ver=1.0, ref=2)
+ @atom:xe 131.3 # Xe, "xenon" (ver=1.0, ref=5)
+ } #(end of atom masses)
+
+
+ # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------
+ # Each type of atom has a separate ID used for looking up bond parameters
+ # and a separate ID for looking up 3-body angle interaction parameters
+ # and a separate ID for looking up 4-body dihedral interaction parameters
+ # and a separate ID for looking up 4-body improper interaction parameters
+ # The complete @atom type name includes ALL of these ID numbers. There's
+ # no need to force the end-user to type the complete name of each atom.
+ # The "replace" command used below informs moltemplate that the short
+ # @atom names we have been using abovee are equivalent to the complete
+ # @atom names used below:
+
+ replace{ @atom:ar @atom:ar,par,bar,aar,dar,iar }
+ replace{ @atom:c3a @atom:c3a,pc3a,bc3a,ac3a,dc3a,ic3a }
+ replace{ @atom:c1o @atom:c1o,pc1o,bc1o,ac1o,dc1o,ic1o }
+ replace{ @atom:c2= @atom:c2=,pc2=,bc2=,ac2=,dc2=,ic2= }
+ replace{ @atom:c3prime @atom:c3prime,pc3prime,bc3prime,ac3prime,dc3prime,ic3prime }
+ replace{ @atom:c4 @atom:c4,pc4,bc4,ac4,dc4,ic4 }
+ replace{ @atom:c41o @atom:c41o,pc41o,bc4,ac4,dc4,ic4 }
+ replace{ @atom:c43o @atom:c43o,pc43o,bc4,ac4,dc4,ic4 }
+ replace{ @atom:c43 @atom:c43,pc43,bc4,ac4,dc4,ic4 }
+ replace{ @atom:c44 @atom:c44,pc44,bc4,ac4,dc4,ic4 }
+ replace{ @atom:c4o @atom:c4o,pc4o,bc4,ac4,dc4,ic4 }
+ replace{ @atom:c4z @atom:c4z,pc4z,bc4,ac4,dc4,ic4 }
+ replace{ @atom:h1 @atom:h1,ph1,bh1,ah1,dh1,ih1 }
+ replace{ @atom:h1h @atom:h1h,ph1h,bh1h,ah1,dh1,ih1 }
+ replace{ @atom:h1o @atom:h1o,ph1o,bh1,ah1,dh1,ih1 }
+ replace{ @atom:he @atom:he,phe,bhe,ahe,dhe,ihe }
+ replace{ @atom:kr @atom:kr,pkr,bkr,akr,dkr,ikr }
+ replace{ @atom:n1n @atom:n1n,pn1n,bn1n,an1n,dn1n,in1n }
+ replace{ @atom:n1o @atom:n1o,pn1o,bn1o,an1o,dn1o,in1o }
+ replace{ @atom:n1z @atom:n1z,pn1z,bn1t,an1t,dn1t,in1t }
+ replace{ @atom:n2= @atom:n2=,pn2=,bn2=,an2=,dn2=,in2= }
+ replace{ @atom:n2o @atom:n2o,pn2o,bn2o,an2o,dn2o,in2o }
+ replace{ @atom:n2t @atom:n2t,pn2t,bn2t,an2t,dn2t,in2t }
+ replace{ @atom:n2z @atom:n2z,pn2z,bn2z,an2z,dn2z,in2z }
+ replace{ @atom:n3m @atom:n3m,pn3m,bn3m,an3m,dn3m,in3m }
+ replace{ @atom:n3o @atom:n3o,pn3o,bn3o,an3o,dn3o,in3o }
+ replace{ @atom:ne @atom:ne,pne,bne,ane,dne,ine }
+ replace{ @atom:o1= @atom:o1=,po1=,bo1=,ao1=,do1=,io1= }
+ replace{ @atom:o1=star @atom:o1=star,po1=star,bo1=,ao1=,do1=,io1= }
+ replace{ @atom:o12 @atom:o12,po12,bo1=,ao1=,do1=,io1= }
+ replace{ @atom:o1c @atom:o1c,po1c,bo1c,ao1c,do1c,io1c }
+ replace{ @atom:o1n @atom:o1n,po1n,bo1n,ao1n,do1n,io1n }
+ replace{ @atom:o1o @atom:o1o,po1o,bo1o,ao1o,do1o,io1o }
+ replace{ @atom:o2 @atom:o2,po2,bo2,ao2,do2,io2 }
+ replace{ @atom:o2e @atom:o2e,po2e,bo2e,ao2,do2,io2 }
+ replace{ @atom:o2h @atom:o2h,po2h,bo2h,ao2,do2,io2 }
+ replace{ @atom:o2n @atom:o2n,po2n,bo2n,ao2n,do2,io2 }
+ replace{ @atom:o2s @atom:o2s,po2s,bo2e,ao2,do2,io2 }
+ replace{ @atom:o2z @atom:o2z,po2z,bo2z,ao2z,do2z,io2z }
+ replace{ @atom:p4= @atom:p4=,pp4=,bp4=,ap4=,dp4=,ip4= }
+ replace{ @atom:s1= @atom:s1=,ps1=,bs1=,as1=,ds1=,is1= }
+ replace{ @atom:s2= @atom:s2=,ps2=,bs2=,as2=,ds2=,is2= }
+ replace{ @atom:si4 @atom:si4,psi4,bsi4,asi4,dsi4,isi4 }
+ replace{ @atom:si4c @atom:si4c,psi4c,bsi4,asi4,dsi4,isi4 }
+ replace{ @atom:xe @atom:xe,pxe,bxe,axe,dxe,ixe }
+
+
+
+
+ # --------------- Non-Bonded Interactions: ---------------------
+ # Syntax:
+ # pair_coeff AtomType1 AtomType2 pair_style_name parameters...
+
+ write_once("In Settings") {
+ pair_coeff @atom:*,pc3a,b*,a*,d*,i* @atom:*,pc3a,b*,a*,d*,i* lj/class2/coul/long 0.0680 3.9150 # (ver=1.0, ref=1)
+ pair_coeff @atom:*,pc4,b*,a*,d*,i* @atom:*,pc4,b*,a*,d*,i* lj/class2/coul/long 0.0620 3.8540 # (ver=1.0, ref=1)
+ pair_coeff @atom:*,pc43,b*,a*,d*,i* @atom:*,pc43,b*,a*,d*,i* lj/class2/coul/long 0.0400 3.8540 # (ver=1.0, ref=1)
+ pair_coeff @atom:*,pc44,b*,a*,d*,i* @atom:*,pc44,b*,a*,d*,i* lj/class2/coul/long 0.0200 3.8540 # (ver=1.0, ref=1)
+ pair_coeff @atom:*,ph1,b*,a*,d*,i* @atom:*,ph1,b*,a*,d*,i* lj/class2/coul/long 0.0230 2.8780 # (ver=1.0, ref=1)
+ pair_coeff @atom:*,po2z,b*,a*,d*,i* @atom:*,po2z,b*,a*,d*,i* lj/class2/coul/long 0.0800 3.3000 # (ver=1.0, ref=2)
+ pair_coeff @atom:*,psi4,b*,a*,d*,i* @atom:*,psi4,b*,a*,d*,i* lj/class2/coul/long 0.1980 4.4050 # (ver=1.0, ref=2)
+ pair_coeff @atom:*,psi4c,b*,a*,d*,i* @atom:*,psi4c,b*,a*,d*,i* lj/class2/coul/long 0.1310 4.2900 # (ver=1.0, ref=2)
+ pair_coeff @atom:*,pc4o,b*,a*,d*,i* @atom:*,pc4o,b*,a*,d*,i* lj/class2/coul/long 0.0748 3.8700 # (ver=1.1, ref=8)
+ pair_coeff @atom:*,ph1o,b*,a*,d*,i* @atom:*,ph1o,b*,a*,d*,i* lj/class2/coul/long 0.0080 1.0870 # (ver=1.0, ref=3)
+ pair_coeff @atom:*,po2,b*,a*,d*,i* @atom:*,po2,b*,a*,d*,i* lj/class2/coul/long 0.0800 3.3000 # (ver=1.0, ref=3)
+ pair_coeff @atom:*,po2e,b*,a*,d*,i* @atom:*,po2e,b*,a*,d*,i* lj/class2/coul/long 0.1200 3.3000 # (ver=1.0, ref=3)
+ pair_coeff @atom:*,po2h,b*,a*,d*,i* @atom:*,po2h,b*,a*,d*,i* lj/class2/coul/long 0.0960 3.5800 # (ver=1.0, ref=3)
+ pair_coeff @atom:*,pn2=,b*,a*,d*,i* @atom:*,pn2=,b*,a*,d*,i* lj/class2/coul/long 0.0960 3.8300 # (ver=1.0, ref=4)
+ pair_coeff @atom:*,pp4=,b*,a*,d*,i* @atom:*,pp4=,b*,a*,d*,i* lj/class2/coul/long 0.0650 4.2950 # (ver=1.0, ref=4)
+ pair_coeff @atom:*,phe,b*,a*,d*,i* @atom:*,phe,b*,a*,d*,i* lj/class2/coul/long 0.0050 2.9000 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,pne,b*,a*,d*,i* @atom:*,pne,b*,a*,d*,i* lj/class2/coul/long 0.0550 3.2000 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,par,b*,a*,d*,i* @atom:*,par,b*,a*,d*,i* lj/class2/coul/long 0.2000 3.8800 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,pkr,b*,a*,d*,i* @atom:*,pkr,b*,a*,d*,i* lj/class2/coul/long 0.2800 4.3000 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,pxe,b*,a*,d*,i* @atom:*,pxe,b*,a*,d*,i* lj/class2/coul/long 0.3900 4.2600 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,ph1h,b*,a*,d*,i* @atom:*,ph1h,b*,a*,d*,i* lj/class2/coul/long 0.0216 1.4210 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,pn1n,b*,a*,d*,i* @atom:*,pn1n,b*,a*,d*,i* lj/class2/coul/long 0.0598 3.8008 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,pc1o,b*,a*,d*,i* @atom:*,pc1o,b*,a*,d*,i* lj/class2/coul/long 0.0530 4.0120 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,po1o,b*,a*,d*,i* @atom:*,po1o,b*,a*,d*,i* lj/class2/coul/long 0.0780 3.4758 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,po1c,b*,a*,d*,i* @atom:*,po1c,b*,a*,d*,i* lj/class2/coul/long 0.0850 3.6020 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,pn1o,b*,a*,d*,i* @atom:*,pn1o,b*,a*,d*,i* lj/class2/coul/long 0.1280 3.4600 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,po1n,b*,a*,d*,i* @atom:*,po1n,b*,a*,d*,i* lj/class2/coul/long 0.1560 3.3000 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,pc2=,b*,a*,d*,i* @atom:*,pc2=,b*,a*,d*,i* lj/class2/coul/long 0.0680 3.9150 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,ps2=,b*,a*,d*,i* @atom:*,ps2=,b*,a*,d*,i* lj/class2/coul/long 0.1250 4.0470 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,pn2o,b*,a*,d*,i* @atom:*,pn2o,b*,a*,d*,i* lj/class2/coul/long 0.3330 3.5290 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,po1=,b*,a*,d*,i* @atom:*,po1=,b*,a*,d*,i* lj/class2/coul/long 0.1920 3.4300 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,po1=star,b*,a*,d*,i* @atom:*,po1=star,b*,a*,d*,i* lj/class2/coul/long 0.0670 3.3600 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,ps1=,b*,a*,d*,i* @atom:*,ps1=,b*,a*,d*,i* lj/class2/coul/long 0.3130 4.0070 # (ver=1.0, ref=5)
+ pair_coeff @atom:*,pn3o,b*,a*,d*,i* @atom:*,pn3o,b*,a*,d*,i* lj/class2/coul/long 0.0480 3.7600 # (ver=1.0, ref=6)
+ pair_coeff @atom:*,po12,b*,a*,d*,i* @atom:*,po12,b*,a*,d*,i* lj/class2/coul/long 0.0480 3.4000 # (ver=1.0, ref=6)
+ pair_coeff @atom:*,po2n,b*,a*,d*,i* @atom:*,po2n,b*,a*,d*,i* lj/class2/coul/long 0.2000 3.6500 # (ver=1.0, ref=6)
+ pair_coeff @atom:*,pc3prime,b*,a*,d*,i* @atom:*,pc3prime,b*,a*,d*,i* lj/class2/coul/long 0.0640 3.9000 # (ver=1.0, ref=7)
+ pair_coeff @atom:*,pn3m,b*,a*,d*,i* @atom:*,pn3m,b*,a*,d*,i* lj/class2/coul/long 0.1500 3.7200 # (ver=1.0, ref=7)
+ pair_coeff @atom:*,po2s,b*,a*,d*,i* @atom:*,po2s,b*,a*,d*,i* lj/class2/coul/long 0.0960 3.3000 # (ver=1.0, ref=7)
+ pair_coeff @atom:*,pc41o,b*,a*,d*,i* @atom:*,pc41o,b*,a*,d*,i* lj/class2/coul/long 0.1080 3.8700 # (ver=1.1, ref=8)
+ pair_coeff @atom:*,pc43o,b*,a*,d*,i* @atom:*,pc43o,b*,a*,d*,i* lj/class2/coul/long 0.0498 3.6700 # (ver=1.1, ref=8)
+ pair_coeff @atom:*,pc4z,b*,a*,d*,i* @atom:*,pc4z,b*,a*,d*,i* lj/class2/coul/long 0.0800 3.6500 # (ver=1.0, ref=9)
+ pair_coeff @atom:*,pn1z,b*,a*,d*,i* @atom:*,pn1z,b*,a*,d*,i* lj/class2/coul/long 0.0850 3.5200 # (ver=1.0, ref=9)
+ pair_coeff @atom:*,pn2t,b*,a*,d*,i* @atom:*,pn2t,b*,a*,d*,i* lj/class2/coul/long 0.0500 3.3000 # (ver=1.0, ref=9)
+ pair_coeff @atom:*,pn2z,b*,a*,d*,i* @atom:*,pn2z,b*,a*,d*,i* lj/class2/coul/long 0.1200 3.4000 # (ver=1.0, ref=9)
+ } #(end of pair_coeffs)
+
+
+
+ # ---------- Charge By Bond (a.k.a. "bond equivalences") ----------
+
+
+
+ write_once("Data Charge By Bond") {
+ @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.1260 0.1260 # (ver=1.0, ref=10)
+ @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.1350 0.1350 # (ver=1.0, ref=10)
+ @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.1170 0.1170 # (ver=1.0, ref=10)
+ @atom:*,p*,bn2t,a*,d*,i* @atom:*,p*,bn2z,a*,d*,i* 0.2470 -0.2470 # (ver=1.0, ref=9)
+ @atom:*,p*,bn1t,a*,d*,i* @atom:*,p*,bn2t,a*,d*,i* -0.3860 0.3860 # (ver=1.0, ref=9)
+ @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bn2z,a*,d*,i* 0.3350 -0.3350 # (ver=1.0, ref=9)
+ @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bn2z,a*,d*,i* 0.3110 -0.3110 # (ver=1.0, ref=9)
+ @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bn3m,a*,d*,i* 0.0950 -0.0950 # (ver=1.0, ref=7)
+ @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bn3m,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=7)
+ @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bc3prime,a*,d*,i* -0.0350 0.0350 # (ver=1.0, ref=7)
+ @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.4500 -0.4500 # (ver=1.0, ref=7)
+ @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bc4,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=7)
+ @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bo2e,a*,d*,i* 0.1120 -0.1120 # (ver=1.0, ref=7)
+ @atom:*,p*,bn3o,a*,d*,i* @atom:*,p*,bo2n,a*,d*,i* 0.0010 -0.0010 # (ver=1.0, ref=6)
+ @atom:*,p*,bn3o,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.4280 -0.4280 # (ver=1.0, ref=6)
+ @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bn3o,a*,d*,i* 0.1880 -0.1880 # (ver=1.0, ref=6)
+ @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bo2n,a*,d*,i* 0.3170 -0.3170 # (ver=1.0, ref=6)
+ @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bn3o,a*,d*,i* 0.2100 -0.2100 # (ver=1.0, ref=6)
+ @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bn3o,a*,d*,i* 0.2390 -0.2390 # (ver=1.0, ref=6)
+ @atom:*,p*,bo1o,a*,d*,i* @atom:*,p*,bo1o,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=5)
+ @atom:*,p*,bo1=,a*,d*,i* @atom:*,p*,bs2=,a*,d*,i* -0.2351 0.2351 # (ver=1.0, ref=5)
+ @atom:*,p*,bn1o,a*,d*,i* @atom:*,p*,bo1n,a*,d*,i* 0.0288 -0.0288 # (ver=1.0, ref=5)
+ @atom:*,p*,bn1n,a*,d*,i* @atom:*,p*,bn1n,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=5)
+ @atom:*,p*,bh1h,a*,d*,i* @atom:*,p*,bh1h,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=5)
+ @atom:*,p*,bn2o,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.0730 -0.0730 # (ver=1.0, ref=5)
+ @atom:*,p*,bc2=,a*,d*,i* @atom:*,p*,bs1=,a*,d*,i* 0.0258 -0.0258 # (ver=1.0, ref=5)
+ @atom:*,p*,bc2=,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.4000 -0.4000 # (ver=1.0, ref=5)
+ @atom:*,p*,bc1o,a*,d*,i* @atom:*,p*,bo1c,a*,d*,i* -0.0203 0.0203 # (ver=1.0, ref=5)
+ @atom:*,p*,bo2,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1400 0.1400 # (ver=1.0, ref=4)
+ @atom:*,p*,bn3,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1200 0.1200 # (ver=1.0, ref=4)
+ @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.3500 0.3500 # (ver=1.0, ref=4)
+ @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bo2,a*,d*,i* -0.0430 0.0430 # (ver=1.0, ref=4)
+ @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bn3,a*,d*,i* 0.0250 -0.0250 # (ver=1.0, ref=4)
+ @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=4)
+ @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.0500 0.0500 # (ver=1.0, ref=4)
+ @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.3280 -0.3280 # (ver=1.0, ref=4)
+ @atom:*,p*,bf1p,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1800 0.1800 # (ver=1.0, ref=4)
+ @atom:*,p*,bcl1p,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1200 0.1200 # (ver=1.0, ref=4)
+ @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.0500 0.0500 # (ver=1.0, ref=4)
+ @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.3450 -0.3450 # (ver=1.0, ref=4)
+ @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.0600 0.0600 # (ver=1.0, ref=4)
+ @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.1990 -0.1990 # (ver=1.0, ref=4)
+ @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bo2,a*,d*,i* 0.4200 -0.4200 # (ver=1.0, ref=3)
+ @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bo2h,a*,d*,i* 0.1600 -0.1600 # (ver=1.0, ref=3)
+ @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bo2e,a*,d*,i* 0.1600 -0.1600 # (ver=1.0, ref=3)
+ @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bo2h,a*,d*,i* 0.0420 -0.0420 # (ver=1.0, ref=3)
+ @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bo2e,a*,d*,i* 0.0420 -0.0420 # (ver=1.0, ref=3)
+ @atom:*,p*,bo2z,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.2225 0.2225 # (ver=1.0, ref=2)
+ @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bh1,a*,d*,i* -0.0530 0.0530 # (ver=1.0, ref=1)
+ @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bc4,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=1)
+ @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bh1,a*,d*,i* -0.1268 0.1268 # (ver=1.0, ref=1)
+ @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bc4,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=1)
+ @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bc3a,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=1)
+ @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bo2h,a*,d*,i* 0.4100 -0.4100 # (ver=1.1, ref=8)
+ } #(end of Charge by Bond (bond equivalences))
+
+
+
+
+
+ # --------------- Bond Interactions: ---------------------
+
+
+ # -- Rules for generating (2-body) "bond" interactions: --
+ # BondType AtomType1 AtomType2
+
+ write_once("Data Bonds By Type") {
+ @bond:c4,n3m @atom:*,bc4,a*,d*,i* @atom:*,bn3m,a*,d*,i*
+ @bond:si4,si4 @atom:*,bsi4,a*,d*,i* @atom:*,bsi4,a*,d*,i*
+ @bond:h1,si4 @atom:*,bh1,a*,d*,i* @atom:*,bsi4,a*,d*,i*
+ @bond:c4,si4 @atom:*,bc4,a*,d*,i* @atom:*,bsi4,a*,d*,i*
+ @bond:c3a,si4 @atom:*,bc3a,a*,d*,i* @atom:*,bsi4,a*,d*,i*
+ @bond:h1,n2z @atom:*,bh1,a*,d*,i* @atom:*,bn2z,a*,d*,i*
+ @bond:c4,n2z @atom:*,bc4,a*,d*,i* @atom:*,bn2z,a*,d*,i*
+ @bond:n1t,n2t @atom:*,bn1t,a*,d*,i* @atom:*,bn2t,a*,d*,i*
+ @bond:n2t,n2z @atom:*,bn2t,a*,d*,i* @atom:*,bn2z,a*,d*,i*
+ @bond:n1t,n1t @atom:*,bn1t,a*,d*,i* @atom:*,bn1t,a*,d*,i*
+ @bond:c3a,n3m @atom:*,bc3a,a*,d*,i* @atom:*,bn3m,a*,d*,i*
+ @bond:c3prime,n3m @atom:*,bc3prime,a*,d*,i* @atom:*,bn3m,a*,d*,i*
+ @bond:c3a,c3prime @atom:*,bc3a,a*,d*,i* @atom:*,bc3prime,a*,d*,i*
+ @bond:c3prime,o1= @atom:*,bc3prime,a*,d*,i* @atom:*,bo1=,a*,d*,i*
+ @bond:c3prime,c4 @atom:*,bc3prime,a*,d*,i* @atom:*,bc4,a*,d*,i*
+ @bond:c3prime,o2e @atom:*,bc3prime,a*,d*,i* @atom:*,bo2e,a*,d*,i*
+ @bond:n3o,o2n @atom:*,bn3o,a*,d*,i* @atom:*,bo2n,a*,d*,i*
+ @bond:n3o,o1= @atom:*,bn3o,a*,d*,i* @atom:*,bo1=,a*,d*,i*
+ @bond:h1,n3o @atom:*,bh1,a*,d*,i* @atom:*,bn3o,a*,d*,i*
+ @bond:c4,o2n @atom:*,bc4,a*,d*,i* @atom:*,bo2n,a*,d*,i*
+ @bond:c4,n3o @atom:*,bc4,a*,d*,i* @atom:*,bn3o,a*,d*,i*
+ @bond:c3a,n3o @atom:*,bc3a,a*,d*,i* @atom:*,bn3o,a*,d*,i*
+ @bond:c2=,s1= @atom:*,bc2=,a*,d*,i* @atom:*,bs1=,a*,d*,i*
+ @bond:n2o,o1= @atom:*,bn2o,a*,d*,i* @atom:*,bo1=,a*,d*,i*
+ @bond:c2=,o1= @atom:*,bc2=,a*,d*,i* @atom:*,bo1=,a*,d*,i*
+ @bond:o1=,s2= @atom:*,bo1=,a*,d*,i* @atom:*,bs2=,a*,d*,i*
+ @bond:n1o,o1n @atom:*,bn1o,a*,d*,i* @atom:*,bo1n,a*,d*,i*
+ @bond:c1o,o1c @atom:*,bc1o,a*,d*,i* @atom:*,bo1c,a*,d*,i*
+ @bond:o1o,o1o @atom:*,bo1o,a*,d*,i* @atom:*,bo1o,a*,d*,i*
+ @bond:n1n,n1n @atom:*,bn1n,a*,d*,i* @atom:*,bn1n,a*,d*,i*
+ @bond:h1h,h1h @atom:*,bh1h,a*,d*,i* @atom:*,bh1h,a*,d*,i*
+ @bond:o2,p4= @atom:*,bo2,a*,d*,i* @atom:*,bp4=,a*,d*,i*
+ @bond:n3,p4= @atom:*,bn3,a*,d*,i* @atom:*,bp4=,a*,d*,i*
+ @bond:n2=,p4= @atom:*,bn2=,a*,d*,i* @atom:*,bp4=,a*,d*,i*
+ @bond:h1,p4= @atom:*,bh1,a*,d*,i* @atom:*,bp4=,a*,d*,i*
+ @bond:h1,n2= @atom:*,bh1,a*,d*,i* @atom:*,bn2=,a*,d*,i*
+ @bond:f1p,p4= @atom:*,bf1p,a*,d*,i* @atom:*,bp4=,a*,d*,i*
+ @bond:cl1p,p4= @atom:*,bcl1p,a*,d*,i* @atom:*,bp4=,a*,d*,i*
+ @bond:c4,p4= @atom:*,bc4,a*,d*,i* @atom:*,bp4=,a*,d*,i*
+ @bond:c4,n2= @atom:*,bc4,a*,d*,i* @atom:*,bn2=,a*,d*,i*
+ @bond:c3a,p4= @atom:*,bc3a,a*,d*,i* @atom:*,bp4=,a*,d*,i*
+ @bond:c3a,n2= @atom:*,bc3a,a*,d*,i* @atom:*,bn2=,a*,d*,i*
+ @bond:h1,o2h @atom:*,bh1,a*,d*,i* @atom:*,bo2h,a*,d*,i*
+ @bond:c4,o2h @atom:*,bc4,a*,d*,i* @atom:*,bo2h,a*,d*,i*
+ @bond:c4,o2e @atom:*,bc4,a*,d*,i* @atom:*,bo2e,a*,d*,i*
+ @bond:c3a,o2h @atom:*,bc3a,a*,d*,i* @atom:*,bo2h,a*,d*,i*
+ @bond:c3a,o2e @atom:*,bc3a,a*,d*,i* @atom:*,bo2e,a*,d*,i*
+ @bond:c3a,o2 @atom:*,bc3a,a*,d*,i* @atom:*,bo2,a*,d*,i*
+ @bond:o2z,si4 @atom:*,bo2z,a*,d*,i* @atom:*,bsi4,a*,d*,i*
+ @bond:c4,h1 @atom:*,bc4,a*,d*,i* @atom:*,bh1,a*,d*,i*
+ @bond:c4,c4 @atom:*,bc4,a*,d*,i* @atom:*,bc4,a*,d*,i*
+ @bond:c3a,h1 @atom:*,bc3a,a*,d*,i* @atom:*,bh1,a*,d*,i*
+ @bond:c3a,c4 @atom:*,bc3a,a*,d*,i* @atom:*,bc4,a*,d*,i*
+ @bond:c3a,c3a @atom:*,bc3a,a*,d*,i* @atom:*,bc3a,a*,d*,i*
+ } # end of "Data Bonds By Type" section
+
+
+
+ # ------------ Bond Parameters: ----------
+ # For an explanation of these parameters, visit:
+ # http://lammps.sandia.gov/doc/bond_class2.html
+
+ # Syntax:
+ # bond_coeff BondTypeName BondStyle parameters...
+
+
+ write_once("In Settings") {
+ bond_coeff @bond:c4,n3m class2 1.4000 350.0000 0.0000 0.0000 # (ver=1.0, ref=10)
+ bond_coeff @bond:si4,si4 class2 2.3384 114.2164 -140.4212 80.7084 # (ver=1.0, ref=10)
+ bond_coeff @bond:h1,si4 class2 1.4783 202.7798 -305.3603 280.2685 # (ver=1.0, ref=10)
+ bond_coeff @bond:c4,si4 class2 1.8995 189.6536 -279.4210 307.5135 # (ver=1.0, ref=10)
+ bond_coeff @bond:c3a,si4 class2 1.8634 233.2433 -276.8692 161.6659 # (ver=1.0, ref=10)
+ bond_coeff @bond:h1,n2z class2 1.0221 440.1623 -960.3246 1120.3787 # (ver=1.0, ref=9)
+ bond_coeff @bond:c4,n2z class2 1.4814 324.4578 -648.9156 757.0681 # (ver=1.0, ref=9)
+ bond_coeff @bond:n1t,n2t class2 1.1354 1198.7450 -2675.4900 3121.4049 # (ver=1.0, ref=9)
+ bond_coeff @bond:n2t,n2z class2 1.2343 720.3345 -1542.6689 1799.7804 # (ver=1.0, ref=9)
+ bond_coeff @bond:n1t,n1t class2 1.1354 1337.7450 -2675.4900 3121.4049 # (ver=1.0, ref=9)
+ bond_coeff @bond:c3a,n3m class2 1.3950 344.0452 -652.1208 1022.2242 # (ver=1.0, ref=7)
+ bond_coeff @bond:c3prime,n3m class2 1.3850 359.1591 -558.4730 1146.3810 # (ver=1.0, ref=7)
+ bond_coeff @bond:c3a,c3prime class2 1.4890 339.3574 -655.7236 670.2362 # (ver=1.0, ref=7)
+ bond_coeff @bond:c3prime,o1= class2 1.2160 823.7948 -1878.7939 2303.5310 # (ver=1.0, ref=7)
+ bond_coeff @bond:c3prime,c4 class2 1.5140 312.3719 -465.8290 473.8300 # (ver=1.0, ref=7)
+ bond_coeff @bond:c3prime,o2e class2 1.3750 368.7309 -832.4784 1274.0231 # (ver=1.0, ref=7)
+ bond_coeff @bond:n3o,o2n class2 1.4020 300.0000 -1000.0000 2000.0000 # (ver=1.0, ref=6)
+ bond_coeff @bond:n3o,o1= class2 1.2100 765.0664 -2070.2830 2793.3218 # (ver=1.0, ref=6)
+ bond_coeff @bond:h1,n3o class2 1.0400 439.9346 -943.7307 1180.9318 # (ver=1.0, ref=6)
+ bond_coeff @bond:c4,o2n class2 1.4350 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=6)
+ bond_coeff @bond:c4,n3o class2 1.4740 301.6051 -535.7028 555.0420 # (ver=1.0, ref=6)
+ bond_coeff @bond:c3a,n3o class2 1.4300 313.8329 -568.6087 600.9597 # (ver=1.0, ref=6)
+ bond_coeff @bond:c2=,s1= class2 1.5540 559.0065 -1348.6633 1248.8604 # (ver=1.0, ref=5)
+ bond_coeff @bond:n2o,o1= class2 1.1930 620.0000 -1808.6018 3077.5918 # (ver=1.0, ref=5)
+ bond_coeff @bond:c2=,o1= class2 1.1600 1161.3421 -2564.5706 3932.8735 # (ver=1.0, ref=5)
+ bond_coeff @bond:o1=,s2= class2 1.4308 730.8387 -1531.7910 1859.7753 # (ver=1.0, ref=5)
+ bond_coeff @bond:n1o,o1n class2 1.1506 1147.8362 -3167.7349 5099.5811 # (ver=1.0, ref=5)
+ bond_coeff @bond:c1o,o1c class2 1.1283 1368.7676 -3157.0007 4247.5298 # (ver=1.0, ref=5)
+ bond_coeff @bond:o1o,o1o class2 1.2074 846.7150 -2247.1760 3478.9900 # (ver=1.0, ref=5)
+ bond_coeff @bond:n1n,n1n class2 1.0977 1651.3730 -4069.3178 5984.9629 # (ver=1.0, ref=5)
+ bond_coeff @bond:h1h,h1h class2 0.7412 414.2185 -805.6549 914.1296 # (ver=1.0, ref=5)
+ bond_coeff @bond:o2,p4= class2 1.6000 333.0980 -726.6230 924.6200 # (ver=1.0, ref=4)
+ bond_coeff @bond:n3,p4= class2 1.6780 329.0000 -713.7950 902.9190 # (ver=1.0, ref=4)
+ bond_coeff @bond:n2=,p4= class2 1.5980 393.0060 -751.4050 767.4310 # (ver=1.0, ref=4)
+ bond_coeff @bond:h1,p4= class2 1.4300 285.2040 -575.6850 677.8460 # (ver=1.0, ref=4)
+ bond_coeff @bond:h1,n2= class2 1.0310 540.1120 -1500.2952 2431.0080 # (ver=1.0, ref=4)
+ bond_coeff @bond:f1p,p4= class2 1.5650 340.0000 -882.3840 1197.9190 # (ver=1.0, ref=4)
+ bond_coeff @bond:cl1p,p4= class2 2.0000 158.7770 -239.1290 210.0840 # (ver=1.0, ref=4)
+ bond_coeff @bond:c4,p4= class2 1.8000 218.1400 -329.5110 290.3490 # (ver=1.0, ref=4)
+ bond_coeff @bond:c4,n2= class2 1.4740 337.0600 -147.3700 213.6330 # (ver=1.0, ref=4)
+ bond_coeff @bond:c3a,p4= class2 1.7890 197.7020 -332.2510 325.7160 # (ver=1.0, ref=4)
+ bond_coeff @bond:c3a,n2= class2 1.4000 350.0000 0.0000 0.0000 # (ver=1.0, ref=4)
+ bond_coeff @bond:h1,o2h class2 0.9494 540.3633 -1311.8663 2132.4446 # (ver=1.0, ref=3)
+ bond_coeff @bond:c4,o2h class2 1.4200 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=3)
+ bond_coeff @bond:c4,o2e class2 1.4200 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=3)
+ bond_coeff @bond:c3a,o2h class2 1.3768 428.8798 -738.2351 1114.9655 # (ver=1.0, ref=3)
+ bond_coeff @bond:c3a,o2e class2 1.3768 428.8798 -738.2351 1114.9655 # (ver=1.0, ref=3)
+ bond_coeff @bond:c3a,o2 class2 1.3768 428.8798 -738.2350 1114.9655 # (ver=1.0, ref=3)
+ bond_coeff @bond:o2z,si4 class2 1.6400 350.1232 -517.3424 673.7067 # (ver=1.0, ref=2)
+ bond_coeff @bond:c4,h1 class2 1.1010 345.0000 -691.8900 844.6000 # (ver=1.0, ref=1)
+ bond_coeff @bond:c4,c4 class2 1.5300 299.6700 -501.7700 679.8100 # (ver=1.0, ref=1)
+ bond_coeff @bond:c3a,h1 class2 1.0982 372.8251 -803.4526 894.3173 # (ver=1.0, ref=1)
+ bond_coeff @bond:c3a,c4 class2 1.5010 321.9021 -521.8208 572.1628 # (ver=1.0, ref=1)
+ bond_coeff @bond:c3a,c3a class2 1.4170 470.8361 -627.6179 1327.6345 # (ver=1.0, ref=1)
+ } # end of bond_coeff commands
+
+
+ # --------------- Angle Interactions: ---------------------
+
+
+ # -- Rules for generating (3-body) "angle" interactions: --
+ # AngleType AtomType1 AtomType2 AtomType3 [BondType1 BondType2]
+
+ write_once("Data Angles By Type") {
+ @angle:c3a,o2,c3a,c3a,o2h,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @angle:c3a,o2,c3a,c3a,o2e,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @angle:c3a,o2,c3a,c3a,o2,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @angle:c3a,c4,o2,c3a,c4,o2h @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @angle:c3a,c4,o2,c3a,c4,o2e @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @angle:c3a,o2,c3prime,c3a,o2e,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @angle:o2,c4,o2,o2h,c4,o2h @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @angle:o2,c4,o2,o2h,c4,o2e @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @angle:o2,c4,o2,o2e,c4,o2h @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @angle:o2,c4,o2,o2e,c4,o2e @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @angle:h1,c3a,o2,h1,c3a,o2h @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @angle:h1,c3a,o2,h1,c3a,o2e @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @angle:h1,c3a,o2,h1,c3a,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2,ao2,d*,i*
+ @angle:si4,si4,si4,si4,si4,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @angle:h1,si4,si4,h1,si4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @angle:c4,si4,si4,c4,si4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @angle:h1,si4,h1,h1,si4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:c4,si4,h1,c4,si4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:c4,si4,c4,c4,si4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,d*,i*
+ @angle:c3a,si4,h1,c3a,si4,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:h1,c4,si4,h1,c4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @angle:c4,c4,si4,c4,c4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @angle:c3a,c3a,si4,c3a,c3a,si4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @angle:c4,c4,n2z,c4,c4,n2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2z,an2z,d*,i*
+ @angle:h1,c4,n2z,h1,c4,n2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2z,an2z,d*,i*
+ @angle:c4,n2z,n2t,c4,n2z,n2t @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bn2t,an2t,d*,i*
+ @angle:h1,n2z,n2t,h1,n2z,n2t @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bn2t,an2t,d*,i*
+ @angle:n1t,n2t,n2z,n1t,n2t,n2z @atom:*,p*,bn1t,an1t,d*,i* @atom:*,p*,bn2t,an2t,d*,i* @atom:*,p*,bn2z,an2z,d*,i*
+ @angle:n3m,c3prime,o1=,n3m,c3prime,o1= @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo1=,ao1=,d*,i*
+ @angle:c4,c3prime,o2,c4,c3prime,o2e @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @angle:c4,c3prime,o1=,c4,c3prime,o1= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo1=,ao1=,d*,i*
+ @angle:o1=,c3prime,o2,o1=,c3prime,o2e @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @angle:c3a,n3m,c3prime,c3a,n3m,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @angle:c3a,c3a,n3m,c3a,c3a,n3m @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @angle:c3a,c3prime,o1=,c3a,c3prime,o1= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo1=,ao1=,d*,i*
+ @angle:c3a,c3prime,n3m,c3a,c3prime,n3m @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @angle:c3a,c3a,c3prime,c3a,c3a,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @angle:c3prime,c4,h1,c3prime,c4,h1 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:c3prime,o2,c4,c3prime,o2e,c4 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i*
+ @angle:o1=,n3o,o2n,o1=,n3o,o2n @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo2n,ao2n,d*,i*
+ @angle:c4,c4,o2n,c4,c4,o2n @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2n,ao2n,d*,i*
+ @angle:c4,o2n,n3o,c4,o2n,n3o @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @angle:o1=,n3o,o1=,o1=,n3o,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i*
+ @angle:h1,n3o,o1=,h1,n3o,o1= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i*
+ @angle:c4,n3o,o1=,c4,n3o,o1= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i*
+ @angle:c3a,n3o,o1=,c3a,n3o,o1= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i*
+ @angle:h1,c4,o2n,h1,c4,o2n @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2n,ao2n,d*,i*
+ @angle:h1,c4,n3o,h1,c4,n3o @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @angle:c3a,c3a,n3o,c3a,c3a,n3o @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @angle:o1=,s2=,o1=,o1=,s2=,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bs2=,as2=,d*,i* @atom:*,p*,bo1=,ao1=,d*,i*
+ @angle:o1=,n2o,o1=,o1=,n2o,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bn2o,an2o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i*
+ @angle:s1=,c2=,s1=,s1=,c2=,s1= @atom:*,p*,bs1=,as1=,d*,i* @atom:*,p*,bc2=,ac2=,d*,i* @atom:*,p*,bs1=,as1=,d*,i*
+ @angle:o1=,c2=,o1=,o1=,c2=,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bc2=,ac2=,d*,i* @atom:*,p*,bo1=,ao1=,d*,i*
+ @angle:o2,p4=,o2,o2,p4=,o2 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i*
+ @angle:n2=,p4=,o2,n2=,p4=,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i*
+ @angle:n2=,p4=,n2=,n2=,p4=,n2= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @angle:h1,p4=,o2,h1,p4=,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i*
+ @angle:h1,p4=,n2=,h1,p4=,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @angle:h1,p4=,h1,h1,p4=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:c4,p4=,n2=,c4,p4=,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @angle:c4,p4=,h1,c4,p4=,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:c4,p4=,c4,c4,p4=,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc4,ac4,d*,i*
+ @angle:c3a,p4=,o2,c3a,p4=,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i*
+ @angle:c3a,p4=,n2=,c3a,p4=,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @angle:c3a,p4=,h1,c3a,p4=,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:c3a,p4=,c3a,c3a,p4=,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @angle:p4=,n2=,p4=,p4=,n2=,p4= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @angle:h1,n2=,p4=,h1,n2=,p4= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @angle:h1,n2=,h1,h1,n2=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:c4,n2=,h1,c4,n2=,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:h1,c4,p4=,h1,c4,p4= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @angle:h1,c4,n2=,h1,c4,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @angle:c4,c4,n2=,c4,c4,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @angle:c3a,c3a,p4=,c3a,c3a,p4= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @angle:c3a,c3a,n2=,c3a,c3a,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @angle:c4,o2,h1,c4,o2h,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:c4,o2,c4,c4,o2h,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i*
+ @angle:c4,o2,c4,c4,o2e,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i*
+ @angle:c3a,o2,h1,c3a,o2h,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:c3a,o2,c4,c3a,o2h,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i*
+ @angle:c3a,o2,c4,c3a,o2e,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i*
+ @angle:h1,c4,o2,h1,c4,o2h @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @angle:h1,c4,o2,h1,c4,o2e @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @angle:c4,c4,o2,c4,c4,o2h @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @angle:c4,c4,o2,c4,c4,o2e @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @angle:c3a,c3a,o2,c3a,c3a,o2h @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @angle:c3a,c3a,o2,c3a,c3a,o2e @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @angle:c3a,c3a,o2,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2,ao2,d*,i*
+ @angle:o2z,si4,o2z,o2z,si4,o2z @atom:*,p*,bo2z,ao2z,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i*
+ @angle:h1,si4,o2z,h1,si4,o2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i*
+ @angle:c4,si4,o2z,c4,si4,o2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i*
+ @angle:c3a,si4,o2z,c3a,si4,o2z @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i*
+ @angle:si4,o2z,si4,si4,o2z,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @angle:h1,c4,h1,h1,c4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:c4,c4,h1,c4,c4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:c4,c4,c4,c4,c4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i*
+ @angle:c3a,c4,h1,c3a,c4,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:c3a,c4,c4,c3a,c4,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i*
+ @angle:c3a,c4,c3a,c3a,c4,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @angle:c3a,c3a,h1,c3a,c3a,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bh1,ah1,d*,i*
+ @angle:c3a,c3a,c4,c3a,c3a,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i*
+ @angle:c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @angle:n3,p4=,o2,X,X,X @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,ao2,d*,i*
+ @angle:n3,p4=,n3,X,X,X @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i*
+ @angle:n2=,p4=,n3,X,X,X @atom:*,p*,b*,an2=,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i*
+ @angle:h1,p4=,n3,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i*
+ @angle:c3a,p4=,n3,X,X,X @atom:*,p*,b*,ac3a,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i*
+ @angle:h1,o2,p4=,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,ao2,d*,i* @atom:*,p*,b*,ap4=,d*,i*
+ @angle:c4,o2,p4=,X,X,X @atom:*,p*,b*,ac4,d*,i* @atom:*,p*,b*,ao2,d*,i* @atom:*,p*,b*,ap4=,d*,i*
+ @angle:h1,n3,p4=,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i*
+ @angle:c4,n3,p4=,X,X,X @atom:*,p*,b*,ac4,d*,i* @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i*
+ @angle:h1,o2z,si4,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,ao2z,d*,i* @atom:*,p*,b*,asi4,d*,i*
+ } # end of "Data Angles By Type" section
+
+
+
+ # ------- Angle Force Field Parameters: ------- # For an explanation of these parameters, visit:
+ # http://lammps.sandia.gov/doc/angle_class2.html
+
+ # Syntax:
+ # angle_coeff AngleTypeName AngleStyle parameters...
+
+
+ write_once("In Settings") {
+ angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a class2 bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a class2 ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a class2 bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a class2 ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a class2 bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a class2 ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h class2 bb 0.0000 1.5010 1.4200 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h class2 ba 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e class2 bb 0.0000 1.5010 1.4200 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e class2 ba 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime class2 bb 69.5999 1.3768 1.3750 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime class2 ba 0.0 0.0 1.3768 1.3750 # (ver=1.0, ref=7)
+ angle_coeff @angle:o2,c4,o2,o2h,c4,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
+ angle_coeff @angle:o2,c4,o2,o2h,c4,o2h class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:o2,c4,o2,o2h,c4,o2h class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:o2,c4,o2,o2h,c4,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
+ angle_coeff @angle:o2,c4,o2,o2h,c4,o2e class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:o2,c4,o2,o2h,c4,o2e class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:o2,c4,o2,o2e,c4,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
+ angle_coeff @angle:o2,c4,o2,o2e,c4,o2h class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:o2,c4,o2,o2e,c4,o2h class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:o2,c4,o2,o2e,c4,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
+ angle_coeff @angle:o2,c4,o2,o2e,c4,o2e class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:o2,c4,o2,o2e,c4,o2e class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h class2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h class2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e class2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e class2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c3a,o2,h1,c3a,o2 class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c3a,o2,h1,c3a,o2 class2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c3a,o2,h1,c3a,o2 class2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3)
+ angle_coeff @angle:si4,si4,si4,si4,si4,si4 class2 114.2676 24.9501 -19.5949 0.0000 # (ver=1.0, ref=10)
+ angle_coeff @angle:si4,si4,si4,si4,si4,si4 class2 bb 6.0704 2.3384 2.3384 # (ver=1.0, ref=10)
+ angle_coeff @angle:si4,si4,si4,si4,si4,si4 class2 ba 8.9899 8.9899 2.3384 2.3384 # (ver=1.0, ref=10)
+ angle_coeff @angle:h1,si4,si4,h1,si4,si4 class2 112.0893 22.5062 -11.5926 0.0000 # (ver=1.0, ref=10)
+ angle_coeff @angle:h1,si4,si4,h1,si4,si4 class2 bb 3.5172 1.4783 2.3384 # (ver=1.0, ref=10)
+ angle_coeff @angle:h1,si4,si4,h1,si4,si4 class2 ba 5.6630 2.0706 1.4783 2.3384 # (ver=1.0, ref=10)
+ angle_coeff @angle:c4,si4,si4,c4,si4,si4 class2 113.0000 19.4692 -34.3471 0.0000 # (ver=1.0, ref=10)
+ angle_coeff @angle:c4,si4,si4,c4,si4,si4 class2 bb 2.3030 1.8995 2.3384 # (ver=1.0, ref=10)
+ angle_coeff @angle:c4,si4,si4,c4,si4,si4 class2 ba 16.9455 11.4377 1.8995 2.3384 # (ver=1.0, ref=10)
+ angle_coeff @angle:h1,si4,h1,h1,si4,h1 class2 108.6051 32.5415 -8.3164 0.0000 # (ver=1.0, ref=10)
+ angle_coeff @angle:h1,si4,h1,h1,si4,h1 class2 bb 4.6408 1.4783 1.4783 # (ver=1.0, ref=10)
+ angle_coeff @angle:h1,si4,h1,h1,si4,h1 class2 ba 9.3467 9.3467 1.4783 1.4783 # (ver=1.0, ref=10)
+ angle_coeff @angle:c4,si4,h1,c4,si4,h1 class2 112.0977 36.4832 -12.8094 0.0000 # (ver=1.0, ref=10)
+ angle_coeff @angle:c4,si4,h1,c4,si4,h1 class2 bb 3.9340 1.8995 1.4783 # (ver=1.0, ref=10)
+ angle_coeff @angle:c4,si4,h1,c4,si4,h1 class2 ba 13.3961 7.4104 1.8995 1.4783 # (ver=1.0, ref=10)
+ angle_coeff @angle:c4,si4,c4,c4,si4,c4 class2 113.1855 36.2069 -20.3939 20.0172 # (ver=1.0, ref=10)
+ angle_coeff @angle:c4,si4,c4,c4,si4,c4 class2 bb 3.7419 1.8995 1.8995 # (ver=1.0, ref=10)
+ angle_coeff @angle:c4,si4,c4,c4,si4,c4 class2 ba 18.5805 18.5805 1.8995 1.8995 # (ver=1.0, ref=10)
+ angle_coeff @angle:c3a,si4,h1,c3a,si4,h1 class2 109.5932 41.9497 -42.3639 48.1442 # (ver=1.0, ref=10)
+ angle_coeff @angle:c3a,si4,h1,c3a,si4,h1 class2 bb 3.9264 1.8634 1.4783 # (ver=1.0, ref=10)
+ angle_coeff @angle:c3a,si4,h1,c3a,si4,h1 class2 ba 22.5947 8.7811 1.8634 1.4783 # (ver=1.0, ref=10)
+ angle_coeff @angle:h1,c4,si4,h1,c4,si4 class2 112.0355 28.7721 -13.9523 0.0000 # (ver=1.0, ref=10)
+ angle_coeff @angle:h1,c4,si4,h1,c4,si4 class2 bb 1.6561 1.1010 1.8995 # (ver=1.0, ref=10)
+ angle_coeff @angle:h1,c4,si4,h1,c4,si4 class2 ba 16.6908 18.2764 1.1010 1.8995 # (ver=1.0, ref=10)
+ angle_coeff @angle:c4,c4,si4,c4,c4,si4 class2 112.6700 39.5160 -7.4430 0.0000 # (ver=1.0, ref=10)
+ angle_coeff @angle:c4,c4,si4,c4,c4,si4 class2 bb 0.0 1.5300 1.8995 # (ver=1.0, ref=10)
+ angle_coeff @angle:c4,c4,si4,c4,c4,si4 class2 ba 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=10)
+ angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4 class2 120.0000 30.4689 -23.5439 0.0000 # (ver=1.0, ref=10)
+ angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4 class2 bb 21.3938 1.4170 1.8634 # (ver=1.0, ref=10)
+ angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4 class2 ba 14.5831 23.7679 1.4170 1.8634 # (ver=1.0, ref=10)
+ angle_coeff @angle:c4,c4,n2z,c4,c4,n2z class2 110.9900 77.9387 0.9499 0.0033 # (ver=1.0, ref=9)
+ angle_coeff @angle:c4,c4,n2z,c4,c4,n2z class2 bb 36.9309 1.5300 1.4814 # (ver=1.0, ref=9)
+ angle_coeff @angle:c4,c4,n2z,c4,c4,n2z class2 ba 34.8803 67.8888 1.5300 1.4814 # (ver=1.0, ref=9)
+ angle_coeff @angle:h1,c4,n2z,h1,c4,n2z class2 107.9744 52.7803 0.6615 0.0023 # (ver=1.0, ref=9)
+ angle_coeff @angle:h1,c4,n2z,h1,c4,n2z class2 bb 18.4621 1.1010 1.4814 # (ver=1.0, ref=9)
+ angle_coeff @angle:h1,c4,n2z,h1,c4,n2z class2 ba 3.3182 61.9652 1.1010 1.4814 # (ver=1.0, ref=9)
+ angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t class2 113.5017 82.6294 0.9845 0.0033 # (ver=1.0, ref=9)
+ angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t class2 bb 84.2075 1.4814 1.2343 # (ver=1.0, ref=9)
+ angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t class2 ba 88.2679 195.9722 1.4814 1.2343 # (ver=1.0, ref=9)
+ angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t class2 110.0345 55.7635 0.6618 0.0022 # (ver=1.0, ref=9)
+ angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t class2 bb 14.9026 1.0221 1.2343 # (ver=1.0, ref=9)
+ angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t class2 ba 37.4419 141.1218 1.0221 1.2343 # (ver=1.0, ref=9)
+ angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z class2 171.6211 47.7899 0.0000 0.0000 # (ver=1.0, ref=9)
+ angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z class2 bb 204.9909 1.1354 1.2343 # (ver=1.0, ref=9)
+ angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z class2 ba 1.2222 25.5611 1.1354 1.2343 # (ver=1.0, ref=9)
+ angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1= class2 121.5420 92.5720 -34.4800 -11.1871 # (ver=1.0, ref=7)
+ angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1= class2 bb 138.4954 1.3850 1.2160 # (ver=1.0, ref=7)
+ angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1= class2 ba 62.7124 52.4045 1.3850 1.2160 # (ver=1.0, ref=7)
+ angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e class2 100.3182 88.8631 -3.8323 -7.9802 # (ver=1.0, ref=7)
+ angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e class2 bb 19.1069 1.5140 1.3750 # (ver=1.0, ref=7)
+ angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e class2 ba 1.3435 4.6978 1.5140 1.3750 # (ver=1.0, ref=7)
+ angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1= class2 119.3000 65.1016 -17.9766 0.0000 # (ver=1.0, ref=7)
+ angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1= class2 bb 77.5201 1.5140 1.2160 # (ver=1.0, ref=7)
+ angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1= class2 ba 31.8455 46.6613 1.5140 1.2160 # (ver=1.0, ref=7)
+ angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e class2 118.9855 98.6813 -22.2485 10.3673 # (ver=1.0, ref=7)
+ angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e class2 bb 210.1813 1.2160 1.3750 # (ver=1.0, ref=7)
+ angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e class2 ba 79.4497 57.0987 1.2160 1.3750 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime class2 120.0700 47.1131 -32.5592 13.1257 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime class2 bb 0.0000 1.3950 1.3850 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime class2 ba 0.0 0.0 1.3950 1.3850 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m class2 120.7640 73.2738 -27.4033 13.3920 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m class2 bb 37.8749 1.4170 1.3950 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m class2 ba 35.8865 53.6977 1.4170 1.3950 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1= class2 125.5320 72.3167 -16.0650 2.0818 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1= class2 bb 116.9445 1.4890 1.2160 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1= class2 ba 72.8758 76.1093 1.4890 1.2160 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m class2 108.4400 84.8377 -19.9640 2.7405 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m class2 bb 0.0000 1.4890 1.3850 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m class2 ba 0.0 0.0 1.4890 1.3850 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime class2 116.0640 71.2598 -15.8273 2.0506 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime class2 bb 37.8749 1.4170 1.4890 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime class2 ba 45.8865 23.6977 1.4170 1.4890 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime class2 121.9556 76.3105 -26.3166 -17.6944 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime class2 bb 25.9530 1.3850 1.3850 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime class2 ba 20.0533 20.0533 1.3850 1.3850 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1 class2 107.8594 38.0833 -17.5074 0.0000 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1 class2 bb 2.2522 1.5140 1.1010 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1 class2 ba 15.5988 14.6287 1.5140 1.1010 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4 class2 109.0000 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4 class2 bb 0.0 1.3750 1.4200 # (ver=1.0, ref=7)
+ angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4 class2 ba 21.5366 -16.6748 1.3750 1.4200 # (ver=1.0, ref=7)
+ angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n class2 112.8000 85.5228 -18.4582 -14.4215 # (ver=1.0, ref=6)
+ angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n class2 bb 80.0000 1.2100 1.4020 # (ver=1.0, ref=6)
+ angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n class2 ba 0.0 0.0 1.2100 1.4020 # (ver=1.0, ref=6)
+ angle_coeff @angle:c4,c4,o2n,c4,c4,o2n class2 105.0000 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=6)
+ angle_coeff @angle:c4,c4,o2n,c4,c4,o2n class2 bb 11.4318 1.5300 1.4350 # (ver=1.0, ref=6)
+ angle_coeff @angle:c4,c4,o2n,c4,c4,o2n class2 ba 2.6868 20.4033 1.5300 1.4350 # (ver=1.0, ref=6)
+ angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o class2 108.5000 55.7454 -10.0067 -6.2729 # (ver=1.0, ref=6)
+ angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o class2 bb 0.0 1.4350 1.4020 # (ver=1.0, ref=6)
+ angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o class2 ba 0.0 0.0 1.4350 1.4020 # (ver=1.0, ref=6)
+ angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1= class2 128.0000 95.1035 -47.4240 -27.9164 # (ver=1.0, ref=6)
+ angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1= class2 bb 265.7106 1.2100 1.2100 # (ver=1.0, ref=6)
+ angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1= class2 ba 95.6936 95.6936 1.2100 1.2100 # (ver=1.0, ref=6)
+ angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1= class2 115.7000 53.8034 -14.1991 -11.8708 # (ver=1.0, ref=6)
+ angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1= class2 bb 14.8226 1.0400 1.2100 # (ver=1.0, ref=6)
+ angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1= class2 ba -8.6275 58.6036 1.0400 1.2100 # (ver=1.0, ref=6)
+ angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1= class2 117.5000 64.5228 -18.4582 -14.4215 # (ver=1.0, ref=6)
+ angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1= class2 bb 48.1403 1.4740 1.2100 # (ver=1.0, ref=6)
+ angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1= class2 ba 27.2141 93.9927 1.4740 1.2100 # (ver=1.0, ref=6)
+ angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1= class2 117.7000 63.9404 -18.4524 -14.3129 # (ver=1.0, ref=6)
+ angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1= class2 bb 93.7948 1.4300 1.2100 # (ver=1.0, ref=6)
+ angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1= class2 ba 40.3757 92.1955 1.4300 1.2100 # (ver=1.0, ref=6)
+ angle_coeff @angle:h1,c4,o2n,h1,c4,o2n class2 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=6)
+ angle_coeff @angle:h1,c4,o2n,h1,c4,o2n class2 bb 23.1979 1.1010 1.4350 # (ver=1.0, ref=6)
+ angle_coeff @angle:h1,c4,o2n,h1,c4,o2n class2 ba 4.6189 55.3270 1.1010 1.4350 # (ver=1.0, ref=6)
+ angle_coeff @angle:h1,c4,n3o,h1,c4,n3o class2 107.0000 54.9318 -9.1333 -11.5434 # (ver=1.0, ref=6)
+ angle_coeff @angle:h1,c4,n3o,h1,c4,n3o class2 bb 3.3770 1.1010 1.4740 # (ver=1.0, ref=6)
+ angle_coeff @angle:h1,c4,n3o,h1,c4,n3o class2 ba 12.2491 30.5314 1.1010 1.4740 # (ver=1.0, ref=6)
+ angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o class2 118.8000 29.2436 -8.8495 -6.6020 # (ver=1.0, ref=6)
+ angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o class2 bb 21.0495 1.4170 1.4300 # (ver=1.0, ref=6)
+ angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o class2 ba 30.5211 59.8025 1.4170 1.4300 # (ver=1.0, ref=6)
+ angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1= class2 119.3000 115.2627 -35.6278 -26.1261 # (ver=1.0, ref=5)
+ angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1= class2 bb 20.0000 1.4308 1.4308 # (ver=1.0, ref=5)
+ angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1= class2 ba 45.0585 45.0585 1.4308 1.4308 # (ver=1.0, ref=5)
+ angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1= class2 134.1000 150.0000 -82.1013 -40.0005 # (ver=1.0, ref=5)
+ angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1= class2 bb 20.0000 1.1930 1.1930 # (ver=1.0, ref=5)
+ angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1= class2 ba -50.0000 -50.0000 1.1930 1.1930 # (ver=1.0, ref=5)
+ angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1= class2 180.0000 48.0000 0.0000 0.0000 # (ver=1.0, ref=5)
+ angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1= class2 bb 100.7369 1.5540 1.5540 # (ver=1.0, ref=5)
+ angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1= class2 ba 0.0 0.0 1.5540 1.5540 # (ver=1.0, ref=5)
+ angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1= class2 180.0000 57.1000 0.0000 0.0000 # (ver=1.0, ref=5)
+ angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1= class2 bb 275.4350 1.1600 1.1600 # (ver=1.0, ref=5)
+ angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1= class2 ba 0.0 0.0 1.1600 1.1600 # (ver=1.0, ref=5)
+ angle_coeff @angle:o2,p4=,o2,o2,p4=,o2 class2 107.5000 86.7690 -4.5700 -17.8520 # (ver=1.0, ref=4)
+ angle_coeff @angle:o2,p4=,o2,o2,p4=,o2 class2 bb 0.0 1.6000 1.6000 # (ver=1.0, ref=4)
+ angle_coeff @angle:o2,p4=,o2,o2,p4=,o2 class2 ba 0.0 0.0 1.6000 1.6000 # (ver=1.0, ref=4)
+ angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2 class2 112.2150 99.9230 -32.0930 -22.8210 # (ver=1.0, ref=4)
+ angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2 class2 bb 0.0 1.5980 1.6000 # (ver=1.0, ref=4)
+ angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2 class2 ba 0.0 0.0 1.5980 1.6000 # (ver=1.0, ref=4)
+ angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2= class2 125.0000 90.5230 -20.8010 -19.6020 # (ver=1.0, ref=4)
+ angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2= class2 bb 20.0000 1.5980 1.5980 # (ver=1.0, ref=4)
+ angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2= class2 ba 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,p4=,o2,h1,p4=,o2 class2 103.9780 73.2570 -9.8970 -15.2120 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,p4=,o2,h1,p4=,o2 class2 bb 0.0 1.4300 1.6000 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,p4=,o2,h1,p4=,o2 class2 ba 0.0 0.0 1.4300 1.6000 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2= class2 110.0330 45.9780 -14.0520 -10.3990 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2= class2 bb 12.5700 1.4300 1.5980 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2= class2 ba -24.3830 72.9250 1.4300 1.5980 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,p4=,h1,h1,p4=,h1 class2 101.4080 39.6950 -5.1340 -8.2270 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,p4=,h1,h1,p4=,h1 class2 bb 20.0000 1.4300 1.4300 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,p4=,h1,h1,p4=,h1 class2 ba 0.0 0.0 1.4300 1.4300 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2= class2 119.3000 47.3660 -14.6410 -10.7360 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2= class2 bb 1.0720 1.8000 1.5980 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2= class2 ba -7.1280 26.3530 1.8000 1.5980 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,p4=,h1,c4,p4=,h1 class2 102.9000 52.0710 -6.4680 -10.7730 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,p4=,h1,c4,p4=,h1 class2 bb 3.8820 1.8000 1.4300 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,p4=,h1,c4,p4=,h1 class2 ba 11.1260 -19.4700 1.8000 1.4300 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,p4=,c4,c4,p4=,c4 class2 102.5000 48.2320 -5.7980 -9.9660 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,p4=,c4,c4,p4=,c4 class2 bb 6.2460 1.8000 1.8000 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,p4=,c4,c4,p4=,c4 class2 ba 12.8050 12.8050 1.8000 1.8000 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2 class2 107.3650 71.9770 -10.9430 -15.2900 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2 class2 bb 0.0 1.7890 1.6000 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2 class2 ba 0.0 0.0 1.7890 1.6000 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2= class2 109.6000 63.0620 -19.7400 -14.3290 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2= class2 bb 0.0 1.7890 1.5980 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2= class2 ba 0.0 0.0 1.7890 1.5980 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1 class2 108.2310 36.1850 -6.4880 -7.6460 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1 class2 bb 0.0 1.7890 1.4300 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1 class2 ba 0.0 0.0 1.7890 1.4300 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a class2 110.2310 56.1850 -17.3160 -12.7280 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a class2 bb 0.0 1.7890 1.7890 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a class2 ba 0.0 0.0 1.7890 1.7890 # (ver=1.0, ref=4)
+ angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4= class2 135.0000 23.8680 -8.7360 0.0000 # (ver=1.0, ref=4)
+ angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4= class2 bb 20.0000 1.5980 1.5980 # (ver=1.0, ref=4)
+ angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4= class2 ba 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4= class2 120.0000 26.0680 -8.2980 -5.9430 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4= class2 bb -18.2870 1.0310 1.5980 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4= class2 ba 40.0630 90.7910 1.0310 1.5980 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,n2=,h1,h1,n2=,h1 class2 110.9100 31.0910 0.0000 0.0000 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,n2=,h1,h1,n2=,h1 class2 bb 1.4570 1.0310 1.0310 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,n2=,h1,h1,n2=,h1 class2 ba 8.4900 8.4900 1.0310 1.0310 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,n2=,h1,c4,n2=,h1 class2 117.2000 37.2620 0.0000 0.0000 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,n2=,h1,c4,n2=,h1 class2 bb 12.5630 1.4740 1.0310 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,n2=,h1,c4,n2=,h1 class2 ba 18.4860 7.8370 1.4740 1.0310 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,c4,p4=,h1,c4,p4= class2 110.8860 33.8300 -7.0430 -7.2460 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,c4,p4=,h1,c4,p4= class2 bb 1.0500 1.1010 1.8000 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,c4,p4=,h1,c4,p4= class2 ba 19.8120 16.9400 1.1010 1.8000 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,c4,n2=,h1,c4,n2= class2 107.4990 62.7310 0.0000 0.0000 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,c4,n2=,h1,c4,n2= class2 bb 5.6640 1.1010 1.4740 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,c4,n2=,h1,c4,n2= class2 ba 6.4070 46.3730 1.1010 1.4740 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,c4,n2=,c4,c4,n2= class2 117.3170 55.2420 0.0000 0.0000 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,c4,n2=,c4,c4,n2= class2 bb 22.7100 1.5300 1.4740 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,c4,n2=,c4,c4,n2= class2 ba 19.2440 59.4220 1.5300 1.4740 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4= class2 120.0010 47.8410 -15.2290 -10.9070 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4= class2 bb 0.0 1.4170 1.7890 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4= class2 ba 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2= class2 120.0000 60.0000 0.0000 0.0000 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2= class2 bb 0.0 1.4170 1.4000 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2= class2 ba 0.0 0.0 1.4170 1.4000 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,o2,h1,c4,o2h,h1 class2 105.8000 52.7061 -12.1090 -9.8681 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,o2,h1,c4,o2h,h1 class2 bb -9.6879 1.4200 0.9494 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,o2,h1,c4,o2h,h1 class2 ba 28.5800 18.9277 1.4200 0.9494 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,o2,c4,c4,o2h,c4 class2 104.5000 35.7454 -10.0067 -6.2729 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,o2,c4,c4,o2h,c4 class2 bb -7.1131 1.4200 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,o2,c4,c4,o2h,c4 class2 ba -2.8112 -2.8112 1.4200 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,o2,c4,c4,o2e,c4 class2 104.5000 35.7454 -10.0067 -6.2729 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,o2,c4,c4,o2e,c4 class2 bb -7.1131 1.4200 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,o2,c4,c4,o2e,c4 class2 ba -2.8112 -2.8112 1.4200 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1 class2 108.1900 53.1250 -8.5016 0.0000 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1 class2 bb 20.6577 1.3768 0.9494 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1 class2 ba 53.8614 23.9224 1.3768 0.9494 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4 class2 102.9695 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4 class2 bb 0.0 1.3768 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4 class2 ba 0.0 0.0 1.3768 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4 class2 102.9695 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4 class2 bb 0.0 1.3768 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4 class2 ba 0.0 0.0 1.3768 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c4,o2,h1,c4,o2h class2 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c4,o2,h1,c4,o2h class2 bb 23.1979 1.1010 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c4,o2,h1,c4,o2h class2 ba 4.6189 55.3270 1.1010 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c4,o2,h1,c4,o2e class2 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c4,o2,h1,c4,o2e class2 bb 23.1979 1.1010 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:h1,c4,o2,h1,c4,o2e class2 ba 4.6189 55.3270 1.1010 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,c4,o2,c4,c4,o2h class2 111.2700 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,c4,o2,c4,c4,o2h class2 bb 11.4318 1.5300 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,c4,o2,c4,c4,o2h class2 ba 2.6868 20.4033 1.5300 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,c4,o2,c4,c4,o2e class2 111.2700 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,c4,o2,c4,c4,o2e class2 bb 11.4318 1.5300 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:c4,c4,o2,c4,c4,o2e class2 ba 2.6868 20.4033 1.5300 1.4200 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h class2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h class2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h class2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e class2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e class2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e class2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2 class2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2 class2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3)
+ angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2 class2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3)
+ angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z class2 110.7000 70.3069 -6.9375 0.0000 # (ver=1.0, ref=2)
+ angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z class2 bb 41.1143 1.6400 1.6400 # (ver=1.0, ref=2)
+ angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z class2 ba 23.4380 23.4380 1.6400 1.6400 # (ver=1.0, ref=2)
+ angle_coeff @angle:h1,si4,o2z,h1,si4,o2z class2 107.4000 57.6643 -10.6506 4.6274 # (ver=1.0, ref=2)
+ angle_coeff @angle:h1,si4,o2z,h1,si4,o2z class2 bb 11.6183 1.4783 1.6400 # (ver=1.0, ref=2)
+ angle_coeff @angle:h1,si4,o2z,h1,si4,o2z class2 ba 6.4278 20.5669 1.4783 1.6400 # (ver=1.0, ref=2)
+ angle_coeff @angle:c4,si4,o2z,c4,si4,o2z class2 114.9060 23.0218 -31.3993 24.9814 # (ver=1.0, ref=2)
+ angle_coeff @angle:c4,si4,o2z,c4,si4,o2z class2 bb 5.4896 1.8995 1.6400 # (ver=1.0, ref=2)
+ angle_coeff @angle:c4,si4,o2z,c4,si4,o2z class2 ba 6.4278 20.5669 1.8995 1.6400 # (ver=1.0, ref=2)
+ angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z class2 114.9060 23.0218 -31.3993 24.9814 # (ver=1.0, ref=2)
+ angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z class2 bb 0.0 1.8634 1.6400 # (ver=1.0, ref=2)
+ angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z class2 ba 0.0 0.0 1.8634 1.6400 # (ver=1.0, ref=2)
+ angle_coeff @angle:si4,o2z,si4,si4,o2z,si4 class2 159.0000 8.5000 -13.4188 -4.1785 # (ver=1.0, ref=2)
+ angle_coeff @angle:si4,o2z,si4,si4,o2z,si4 class2 bb 41.1143 1.6400 1.6400 # (ver=1.0, ref=2)
+ angle_coeff @angle:si4,o2z,si4,si4,o2z,si4 class2 ba 28.6686 28.6686 1.6400 1.6400 # (ver=1.0, ref=2)
+ angle_coeff @angle:h1,c4,h1,h1,c4,h1 class2 107.6600 39.6410 -12.9210 -2.4318 # (ver=1.0, ref=1)
+ angle_coeff @angle:h1,c4,h1,h1,c4,h1 class2 bb 5.3316 1.1010 1.1010 # (ver=1.0, ref=1)
+ angle_coeff @angle:h1,c4,h1,h1,c4,h1 class2 ba 18.1030 18.1030 1.1010 1.1010 # (ver=1.0, ref=1)
+ angle_coeff @angle:c4,c4,h1,c4,c4,h1 class2 110.7700 41.4530 -10.6040 5.1290 # (ver=1.0, ref=1)
+ angle_coeff @angle:c4,c4,h1,c4,c4,h1 class2 bb 3.3872 1.5300 1.1010 # (ver=1.0, ref=1)
+ angle_coeff @angle:c4,c4,h1,c4,c4,h1 class2 ba 20.7540 11.4210 1.5300 1.1010 # (ver=1.0, ref=1)
+ angle_coeff @angle:c4,c4,c4,c4,c4,c4 class2 112.6700 39.5160 -7.4430 -9.5583 # (ver=1.0, ref=1)
+ angle_coeff @angle:c4,c4,c4,c4,c4,c4 class2 bb 0.0 1.5300 1.5300 # (ver=1.0, ref=1)
+ angle_coeff @angle:c4,c4,c4,c4,c4,c4 class2 ba 8.0160 8.0160 1.5300 1.5300 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c4,h1,c3a,c4,h1 class2 111.0000 44.3234 -9.4454 0.0000 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c4,h1,c3a,c4,h1 class2 bb 2.9168 1.5010 1.1010 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c4,h1,c3a,c4,h1 class2 ba 26.4608 11.7717 1.5010 1.1010 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c4,c4,c3a,c4,c4 class2 108.4000 43.9594 -8.3924 -9.3379 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c4,c4,c3a,c4,c4 class2 bb 0.0 1.5010 1.5300 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c4,c4,c3a,c4,c4 class2 ba 0.0 0.0 1.5010 1.5300 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a class2 111.0000 44.3234 -9.4454 0.0000 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a class2 bb 0.0 1.5010 1.5010 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a class2 ba 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1 class2 117.9400 35.1558 -12.4682 0.0000 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1 class2 bb 1.0795 1.4170 1.0982 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1 class2 ba 20.0033 24.2183 1.4170 1.0982 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4 class2 120.0500 44.7148 -22.7352 0.0000 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4 class2 bb 12.0676 1.4170 1.5010 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4 class2 ba 31.0771 47.0579 1.4170 1.5010 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a class2 118.9000 61.0226 -34.9931 0.0000 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a class2 bb 68.2856 1.4170 1.4170 # (ver=1.0, ref=1)
+ angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a class2 ba 28.8708 28.8708 1.4170 1.4170 # (ver=1.0, ref=1)
+ angle_coeff @angle:n3,p4=,o2,X,X,X class2 108.3000 86.7690 -5.1750 -17.6710 # (ver=1.0, ref=4)
+ angle_coeff @angle:n3,p4=,o2,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:n3,p4=,o2,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:n3,p4=,n3,X,X,X class2 107.1000 85.7690 -5.7790 -17.4890 # (ver=1.0, ref=4)
+ angle_coeff @angle:n3,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:n3,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:n2=,p4=,n3,X,X,X class2 123.2150 89.9230 -32.6120 -21.0960 # (ver=1.0, ref=4)
+ angle_coeff @angle:n2=,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:n2=,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,p4=,n3,X,X,X class2 103.9780 68.2570 -9.2210 -14.1740 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,n3,X,X,X class2 108.1650 70.9770 -11.5480 -15.1090 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:c3a,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,o2,p4=,X,X,X class2 117.0000 26.0310 -5.8280 -5.6200 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,o2,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,o2,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,o2,p4=,X,X,X class2 118.2830 35.0010 -10.3600 -7.8700 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,o2,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,o2,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,n3,p4=,X,X,X class2 120.0830 25.0010 -6.1170 -5.4570 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,n3,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,n3,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,n3,p4=,X,X,X class2 120.0830 25.0010 -6.1170 -5.4570 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,n3,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:c4,n3,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ angle_coeff @angle:h1,o2z,si4,X,X,X class2 122.8000 23.7764 -19.8152 9.6331 # (ver=1.0, ref=2)
+ angle_coeff @angle:h1,o2z,si4,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=2)
+ angle_coeff @angle:h1,o2z,si4,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2)
+ } # end of angle_coeff commands
+
+
+ # --------------- Dihedral Interactions: ---------------------
+
+
+ # -- Rules for generating (4-body) "dihedral" interactions: --
+ # DihedralType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]
+
+
+ write_once("Data Dihedrals By Type") {
+ @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i*
+ @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i*
+ @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i*
+ @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bn3m,an3m,dn3m,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i*
+ @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,d*,i*
+ @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,d*,i*
+ @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i*
+ @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a @atom:*,p*,bo2z,ao2z,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i*
+ @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i*
+ @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,dsi4,i*
+ @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,dsi4,i*
+ @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i*
+ @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i*
+ @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i*
+ @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* @atom:*,p*,bn1t,an1t,dn1t,i*
+ @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* @atom:*,p*,bn1t,an1t,dn1t,i*
+ @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i*
+ @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i*
+ @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i*
+ @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i*
+ @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bc4,ac4,dc4,i*
+ @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i*
+ @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i*
+ @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i*
+ @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i*
+ @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i*
+ @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i*
+ @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bn3o,an3o,dn3o,i* @atom:*,p*,bo1=,ao1=,do1=,i*
+ @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bn3o,an3o,dn3o,i*
+ @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn3o,an3o,dn3o,i* @atom:*,p*,bo1=,ao1=,do1=,i*
+ @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,dn3o,i* @atom:*,p*,bo1=,ao1=,do1=,i*
+ @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,dn3o,i*
+ @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,dn3o,i*
+ @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i*
+ @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i*
+ @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,do2,i*
+ @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i*
+ @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i*
+ @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i*
+ @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i*
+ @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i*
+ @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i*
+ @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i*
+ @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i*
+ @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i*
+ @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i*
+ @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i*
+ @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i*
+ @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i*
+ @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i*
+ @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i*
+ @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i*
+ @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i*
+ @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i*
+ @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i*
+ @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i*
+ @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i*
+ @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i*
+ @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i*
+ @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i*
+ @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i*
+ @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,d*,i*
+ @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i*
+ @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i*
+ @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i*
+ @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i*
+ @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i*
+ @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i*
+ @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i*
+ @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i*
+ @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i*
+ @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i*
+ @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i*
+ @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i*
+ @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i*
+ @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i*
+ @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i*
+ @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i*
+ @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i*
+ @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i*
+ @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i*
+ @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i*
+ @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i*
+ @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i*
+ @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i*
+ @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i*
+ @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i*
+ @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i*
+ @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i*
+ @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i*
+ @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i*
+ @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i*
+ @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i*
+ @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i*
+ @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i*
+ @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,dc3a,i*
+ @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i*
+ @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i*
+ @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,do2,i*
+ @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i*
+ @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i*
+ @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,do2,i*
+ @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i*
+ @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i*
+ @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i*
+ @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dc3prime,i* @atom:*,p*,b*,a*,dn3m,i* @atom:*,p*,b*,a*,dc3prime,i* @atom:*,p*,b*,a*,do1,i*
+ @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dc4,i* @atom:*,p*,b*,a*,dc4,i* @atom:*,p*,b*,a*,dn3o,i* @atom:*,p*,b*,a*,do1=,i*
+ @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,d*,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,d*,i*
+ @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,d*,i* @atom:*,p*,b*,a*,dc3a,i* @atom:*,p*,b*,a*,dn2=,i* @atom:*,p*,b*,a*,d*,i*
+ @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,d*,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,d*,i*
+ @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,do2,i*
+ @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dn2=,i*
+ @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dh1,i*
+ @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,do2,i*
+ @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dn2=,i*
+ @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dh1,i*
+ @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2z,i* @atom:*,p*,b*,a*,dsi4,i* @atom:*,p*,b*,a*,do2z,i*
+ @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2z,i* @atom:*,p*,b*,a*,dsi4,i* @atom:*,p*,b*,a*,dh1,i*
+ @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dc4,i* @atom:*,p*,b*,a*,dsi4,i* @atom:*,p*,b*,a*,do2z,i* @atom:*,p*,b*,a*,dh1,i*
+ } # end of "Data Dihedrals By Type" section
+
+
+
+ # ------- Dihedral Force Field Parameters: -------
+ # For an explanation of these parameters, visit:
+ # http://lammps.sandia.gov/doc/dihedral_class2.html
+
+ # Syntax:
+ # dihedral_coeff DihedralTypeName DihedralStyle parameters...
+
+
+ write_once("In Settings") {
+ dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 114.2676 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 aat -12.2900 112.0893 114.2676 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 bb13 0.0 1.4783 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.1010 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0977 112.0355 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 aat -12.9341 112.0977 112.0355 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 bb13 0.0 1.4783 1.1010 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.1010 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 at 0.4272 0.0000 0.0000 0.3382 0.0000 0.0000 113.1855 112.0355 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 aat -17.5802 113.1855 112.0355 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 bb13 0.0 1.8995 1.1010 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 mbt 0.0000 0.0000 -0.6302 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 112.0893 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 aat -10.8232 112.0893 112.0893 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 bb13 0.0 1.4783 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 mbt 0.0000 0.0000 -0.6941 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 112.0893 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 aat -16.9141 113.0000 112.0893 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 bb13 0.0 1.8995 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 mbt 0.0000 0.0000 -0.1909 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 aat -13.3679 112.0355 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 bb13 0.0 1.1010 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 mbt 0.0000 0.0000 -0.5906 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 112.0977 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 aat 0.0 112.0355 112.0977 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 bb13 0.0 1.1010 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 mbt 0.0000 0.0000 -0.3146 1.8634 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 at 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 120.0000 109.5932 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 aat 0.0 120.0000 109.5932 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 bb13 0.0 1.4170 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 mbt 1.3445 3.5515 -4.9202 1.3750 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 ebt 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 1.5140 1.4200 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 at 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 100.3182 109.0000 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 aat -12.2070 100.3182 109.0000 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 bb13 0.0 1.5140 1.4200 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 mbt -0.1118 -1.1990 0.6784 1.3850 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 ebt 0.1726 -0.4823 0.2666 -0.7019 0.8305 -0.6874 1.3850 1.2160 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 at -0.3188 -0.0548 -0.3038 -0.2851 2.3997 -1.5747 121.9556 121.5420 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 aat -3.3556 121.9556 121.5420 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 bb13 0.0 1.3850 1.2160 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 114.2676 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 aat 0.0 114.2676 114.2676 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 bb13 0.0 2.3384 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 112.0893 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 aat 0.0 114.2676 112.0893 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 bb13 0.0 2.3384 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 aat 0.0 114.2676 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 bb13 0.0 2.3384 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 114.2676 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 aat 0.0 112.0893 114.2676 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 bb13 0.0 1.4783 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 112.0893 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 aat 0.0 112.0893 112.0893 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 bb13 0.0 1.4783 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 aat 0.0 112.0893 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 bb13 0.0 1.4783 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 114.2676 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 aat 0.0 113.0000 114.2676 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 bb13 0.0 1.8995 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 112.0893 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 aat 0.0 113.0000 112.0893 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 bb13 0.0 1.8995 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 aat 0.0 113.0000 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 bb13 0.0 1.8995 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 aat 0.0 112.0355 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 bb13 0.0 1.1010 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.6400 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 114.9060 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 aat 0.0 112.0355 114.9060 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 bb13 0.0 1.1010 1.6400 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 112.0977 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 aat 0.0 112.0355 112.0977 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 bb13 0.0 1.1010 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.1855 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 aat 0.0 112.0355 113.1855 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 bb13 0.0 1.1010 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 aat 0.0 112.6700 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 bb13 0.0 1.5300 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.6400 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 114.9060 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 aat 0.0 112.6700 114.9060 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 bb13 0.0 1.5300 1.6400 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.0977 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 aat 0.0 112.6700 112.0977 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 bb13 0.0 1.5300 1.4783 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.1855 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 aat 0.0 112.6700 113.1855 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 bb13 0.0 1.5300 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 -0.3500 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 aat 0.0 112.6700 113.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 bb13 0.0 1.5300 2.3384 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 0.0000 0.0 0.0000 0.0 -0.0231 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 mbt 0.0 0.0 0.0 1.8634 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.4170 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.9060 120.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 aat 0.0 114.9060 120.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 bb13 0.0 1.6400 1.4170 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 0.0000 0.0 0.0000 0.0 -0.0231 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 mbt 0.0 0.0 0.0 1.8634 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4170 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.5932 120.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 aat 0.0 109.5932 120.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 bb13 0.0 1.4783 1.4170 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 0.0000 0.0 1.5093 0.0 0.0000 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 mbt 0.0000 6.2168 0.0000 1.4170 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.8634 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 at 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 117.9400 120.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 bb13 0.0 1.0982 1.8634 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 0.0000 0.0 4.3270 0.0 0.0000 0.0 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 mbt 0.0000 11.1576 0.0000 1.4170 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.8634 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 at 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 118.9000 120.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 bb13 0.0 1.4170 1.8634 # (ver=1.0, ref=10)
+ dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.2259 0.0 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4814 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.9900 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 aat 0.0 110.7700 110.9900 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 bb13 0.0 1.1010 1.4814 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 0.0000 0.0 0.0000 0.0 -0.2021 0.0 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 mbt 0.0 0.0 0.0 1.4814 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.2343 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 113.5017 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 aat 0.0 110.9900 113.5017 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 bb13 0.0 1.5300 1.2343 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 0.0000 0.0 0.0000 0.0 -0.2181 0.0 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 mbt 0.0 0.0 0.0 1.4814 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.2343 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.9744 113.5017 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 aat 0.0 107.9744 113.5017 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 bb13 0.0 1.1010 1.2343 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 0.0000 0.0 0.0000 0.0 -0.1823 0.0 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 mbt 0.0 0.0 0.0 1.2343 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.1354 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.5017 171.6211 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 aat 0.0 113.5017 171.6211 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 bb13 0.0 1.4814 1.1354 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 0.0000 0.0 0.0000 0.0 -0.2637 0.0 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 mbt 0.0 0.0 0.0 1.2343 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0221 1.1354 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.0345 171.6211 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 aat 0.0 110.0345 171.6211 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 bb13 0.0 1.0221 1.1354 # (ver=1.0, ref=9)
+ dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 0.0000 0.0 3.4040 0.0 0.0000 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 mbt 0.0000 5.2012 0.0000 1.4170 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3950 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.7640 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 aat 0.0 117.9400 120.7640 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 bb13 0.0 1.0982 1.3950 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 mbt -13.7686 -2.5959 1.1934 1.5140 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 ebt 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099 1.1010 1.3750 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 at -0.0071 0.8005 13.2959 0.1212 1.4427 -0.0241 107.8594 100.3182 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 aat -13.9734 107.8594 100.3182 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 bb13 0.0 1.1010 1.3750 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 mbt 0.0000 0.0000 -1.0000 1.5140 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 ebt 2.9036 0.5307 0.1439 0.0536 0.0354 0.3853 1.1010 1.2160 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 at 0.0800 0.3339 14.4728 -0.2083 0.7308 -2.0667 107.8594 119.3000 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 aat -23.1923 107.8594 119.3000 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 bb13 0.0 1.1010 1.2160 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 0.8905 0.0 3.2644 0.0 0.2646 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 mbt 0.4552 7.3091 0.2842 1.3750 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 ebt 0.0882 -2.4309 -0.7426 -4.2421 10.1102 1.6824 1.4200 1.2160 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 at -0.0327 1.0059 2.3573 1.9052 2.7261 5.9732 109.0000 118.9855 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 aat -32.9368 109.0000 118.9855 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 bb13 0.0 1.4200 1.2160 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 -2.5594 0.0 2.2013 0.0 0.0325 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 mbt 0.0 0.0 0.0 1.3750 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5140 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.0000 100.3182 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 aat 0.0 109.0000 100.3182 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 bb13 0.0 1.4200 1.5140 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 0.0000 0.0 2.0521 0.0 0.0000 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 mbt 0.0 0.0 0.0 1.3850 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.2160 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0700 121.5420 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 aat 0.0 120.0700 121.5420 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 bb13 0.0 1.3950 1.2160 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 0.0000 0.0 3.4040 0.0 0.0000 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 mbt 0.0000 5.2012 0.0000 1.4170 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3950 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.7640 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 aat 0.0 118.9000 120.7640 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 bb13 0.0 1.4170 1.3950 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 0.0000 0.0 0.7800 0.0 0.0000 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 mbt 0.0000 2.4002 0.0000 1.4890 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.2160 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 125.5320 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 aat 0.0 116.0640 125.5320 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 bb13 0.0 1.4170 1.2160 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 0.9513 0.0 0.1155 0.0 0.0000 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 mbt 7.7147 4.2557 -1.0118 1.4200 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 ebt 0.2282 2.2998 -0.4473 0.9589 0.9190 -0.6015 1.3750 1.1010 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 at 0.0971 -0.8699 -0.3142 -0.0401 2.8061 -0.4990 109.0000 108.7280 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 aat -13.1500 109.0000 108.7280 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 bb13 0.0 1.3750 1.1010 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 0.1302 0.0 -0.3250 0.0 0.1134 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 mbt 9.9416 2.6421 2.2333 1.4200 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 ebt 0.2560 0.8133 -0.0728 -1.2164 -0.1715 -0.0964 1.3750 1.5300 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 at 0.7229 -0.9159 -0.0890 -0.6765 1.4492 -0.4620 109.0000 111.2700 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 aat -15.7082 109.0000 111.2700 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 bb13 0.0 1.3750 1.5300 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 0.0000 0.0 0.6500 0.0 0.0000 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 mbt 0.0 0.0 0.0 1.3950 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3850 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0700 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 aat 0.0 120.7640 120.0700 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 bb13 0.0 1.4170 1.3850 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 0.0000 0.0 2.1670 0.0 0.0000 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.0982 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 117.9400 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 aat 0.0 116.0640 117.9400 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 bb13 0.0 1.4890 1.0982 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 0.0000 0.0 4.6282 0.0 0.0000 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 mbt 0.0000 3.8762 0.0000 1.4170 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4890 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 116.0640 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 aat 0.0 118.9000 116.0640 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 bb13 0.0 1.4170 1.4890 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 0.0000 0.0 2.0000 0.0 0.0000 0.0 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 mbt 0.0 0.0 0.0 1.4020 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.2100 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 -3.0000 108.5000 112.8000 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 aat 0.0 108.5000 112.8000 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 bb13 0.0 1.4350 1.2100 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 0.0000 0.0 -0.4000 0.0 -0.2000 0.0 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 mbt 0.0 0.0 0.0 1.4350 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4020 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 108.5000 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 aat 0.0 105.0000 108.5000 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 bb13 0.0 1.5300 1.4020 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.2100 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 at 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000 107.0000 117.5000 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 aat -16.2615 107.0000 117.5000 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 bb13 0.0 1.1010 1.2100 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 0.0000 0.0 1.1600 0.0 0.0000 0.0 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 mbt 0.0 0.0 0.0 1.4300 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.2100 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 at 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000 118.8000 117.7000 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 aat -18.0436 118.8000 117.7000 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 bb13 0.0 1.4170 1.2100 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 0.0000 0.0 2.9126 0.0 0.0000 0.0 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4300 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 at 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000 117.9400 118.8000 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 aat 2.1508 117.9400 118.8000 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 bb13 0.0 1.0982 1.4300 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 0.0000 0.0 7.2124 0.0 0.0000 0.0 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 at 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000 118.9000 118.8000 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 aat -34.9681 118.9000 118.8000 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 112.2150 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 aat 0.0 135.0000 112.2150 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 bb13 0.0 1.5980 1.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 125.0000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 aat 0.0 135.0000 125.0000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 bb13 0.0 1.5980 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 110.0330 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 aat 0.0 135.0000 110.0330 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 bb13 0.0 1.5980 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.8000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 119.3000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 aat 0.0 135.0000 119.3000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 bb13 0.0 1.5980 1.8000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 109.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 aat 0.0 135.0000 109.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 bb13 0.0 1.5980 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 112.2150 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 aat 0.0 120.0000 112.2150 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 bb13 0.0 1.0310 1.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 125.0000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 aat 0.0 120.0000 125.0000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 bb13 0.0 1.0310 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 110.0330 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 aat 0.0 120.0000 110.0330 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 bb13 0.0 1.0310 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.8000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 119.3000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 aat 0.0 120.0000 119.3000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 bb13 0.0 1.0310 1.8000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 109.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 aat 0.0 120.0000 109.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 bb13 0.0 1.0310 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 119.3000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 aat 0.0 110.8860 119.3000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 bb13 0.0 1.1010 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.9000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 aat 0.0 110.8860 102.9000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 bb13 0.0 1.1010 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.5000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 aat 0.0 110.8860 102.5000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 bb13 0.0 1.1010 1.8000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0200 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.0310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.4990 117.2000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 aat 0.0 107.4990 117.2000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 bb13 0.0 1.1010 1.0310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0200 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.0310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 117.2000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 aat 0.0 117.3170 117.2000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 bb13 0.0 1.5300 1.0310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 107.3650 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 aat 0.0 120.0010 107.3650 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 bb13 0.0 1.4170 1.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 109.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 aat 0.0 120.0010 109.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 bb13 0.0 1.4170 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 108.2310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 aat 0.0 120.0010 108.2310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 110.2310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 aat 0.0 120.0010 110.2310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 1.8000 0.0 0.5000 0.0 2.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 mbt 0.0000 0.0000 0.0000 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 125.0000 135.0000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 aat 0.0 125.0000 135.0000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 bb13 0.0 1.5980 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.0330 135.0000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 aat 0.0 110.0330 135.0000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 bb13 0.0 1.4300 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 112.2150 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 aat 0.0 120.0000 112.2150 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 bb13 0.0 1.0310 1.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 110.0330 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 aat -3.7880 120.0000 110.0330 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 bb13 0.0 1.0310 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3690 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8000 1.0310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 119.3000 120.0000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 aat -11.1020 119.3000 120.0000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 bb13 0.0 1.8000 1.0310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.0310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.6000 120.0000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 aat 0.0 109.6000 120.0000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 bb13 0.0 1.7890 1.0310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 119.3000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 aat -19.9340 110.8860 119.3000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 bb13 0.0 1.1010 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.9000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 aat -16.0180 110.8860 102.9000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 bb13 0.0 1.1010 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8000 1.1010 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.5000 110.8860 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 aat -25.5460 102.5000 110.8860 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 bb13 0.0 1.8000 1.1010 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 1.2660 0.0 -0.7740 0.0 0.0380 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 mbt -0.4140 -2.8620 0.0070 1.4740 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.0310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 at -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090 107.4990 117.2000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 aat -9.6280 107.4990 117.2000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 bb13 0.0 1.1010 1.0310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 mbt -2.3800 2.5290 -0.7300 1.4740 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.0310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 at -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440 117.3170 117.2000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 aat -8.8980 117.3170 117.2000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 bb13 0.0 1.5300 1.0310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 -0.1510 0.0 0.0100 0.0 -0.1860 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 mbt -3.5150 -2.2980 -1.2770 1.5300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4740 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 at -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 110.7700 117.3170 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 aat -27.5060 110.7700 117.3170 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 bb13 0.0 1.1010 1.4740 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 0.0970 0.0 0.0720 0.0 -0.2580 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 mbt 0.0000 0.0000 0.0000 1.5300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4740 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 at -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 112.6700 117.3170 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 aat 0.0000 112.6700 117.3170 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 bb13 0.0 1.5300 1.4740 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 109.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 aat 0.0 120.0010 109.6000 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 bb13 0.0 1.4170 1.5980 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 108.2310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 aat 0.0 120.0010 108.2310 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 0.0000 0.0 2.2700 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0010 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 aat 0.0 117.9400 120.0010 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 bb13 0.0 1.0982 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 0.0000 0.0 5.4770 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0010 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 aat 0.0 118.9000 120.0010 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 mbt 0.0000 0.9241 -0.5889 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 ebt -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.1010 0.9494 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 at -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 aat -10.5093 108.7280 105.8000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 bb13 0.0 1.1010 0.9494 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 0.5302 0.0 0.0000 0.0 -0.3966 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 mbt -6.8007 -4.6546 -1.4101 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 ebt -0.1620 0.1564 -1.1408 -0.6054 1.3339 0.9648 1.4200 1.1010 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 at -0.6653 0.4340 -0.7777 0.5144 1.6393 -1.8234 104.5000 108.7280 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 aat -16.4438 104.5000 108.7280 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 0.5302 0.0 0.0000 0.0 -0.3966 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 mbt -6.8007 -4.6546 -1.4101 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 ebt -0.1620 0.1564 -1.1408 -0.6054 1.3339 0.9648 1.4200 1.1010 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 at -0.6653 0.4340 -0.7777 0.5144 1.6393 -1.8234 104.5000 108.7280 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 aat -16.4438 104.5000 108.7280 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 0.9513 0.0 0.1155 0.0 0.0720 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 mbt 0.0 0.0 0.0 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.1010 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.9695 108.7280 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 aat 0.0 102.9695 108.7280 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 bb13 0.0 1.3768 1.1010 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 0.9513 0.0 0.1155 0.0 0.0720 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 mbt 0.0 0.0 0.0 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.1010 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.9695 108.7280 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 aat 0.0 102.9695 108.7280 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 bb13 0.0 1.3768 1.1010 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 mbt 1.2472 0.0000 0.7485 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 ebt -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.5300 0.9494 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 at -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 aat -12.1038 111.2700 105.8000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 bb13 0.0 1.5300 0.9494 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 mbt -5.9288 -2.7007 -0.3175 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 ebt -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 at -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 aat -19.0059 111.2700 104.5000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 mbt -5.9288 -2.7007 -0.3175 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 ebt -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 at -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 aat -19.0059 111.2700 104.5000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4350 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 105.0000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 aat -14.0484 105.0000 105.0000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 bb13 0.0 1.4350 1.4350 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 aat -14.0484 105.0000 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 aat -14.0484 105.0000 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4350 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 105.0000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 aat -14.0484 111.2700 105.0000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4350 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 105.0000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 aat -14.0484 111.2700 105.0000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4350 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 105.0000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 aat -20.2006 110.7700 105.0000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 bb13 0.0 1.1010 1.4350 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 aat -20.2006 110.7700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 aat -20.2006 110.7700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4350 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 105.0000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 aat -29.0420 112.6700 105.0000 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 bb13 0.0 1.5300 1.4350 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 aat -29.0420 112.6700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 aat -29.0420 112.6700 111.2700 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 0.0000 0.0 1.5000 0.0 0.0000 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 mbt 0.0 0.0 0.0 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 102.9695 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 aat 0.0 123.4200 102.9695 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 bb13 0.0 1.4170 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 0.0000 0.0 1.5000 0.0 0.0000 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 mbt 0.0 0.0 0.0 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 102.9695 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 aat 0.0 123.4200 102.9695 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 bb13 0.0 1.4170 1.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 110.7000 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 aat 0.0 159.0000 110.7000 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 bb13 0.0 1.6400 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.4783 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 107.4000 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 aat 0.0 159.0000 107.4000 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 bb13 0.0 1.6400 1.4783 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.8995 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 114.9060 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 aat 0.0 159.0000 114.9060 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 bb13 0.0 1.6400 1.8995 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.8634 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 114.9060 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 aat 0.0 159.0000 114.9060 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 bb13 0.0 1.6400 1.8634 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 -0.2250 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7000 159.0000 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 aat 0.0 110.7000 159.0000 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 bb13 0.0 1.6400 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.4000 159.0000 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 aat 0.0 107.4000 159.0000 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 bb13 0.0 1.4783 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.9060 159.0000 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 aat 0.0 114.9060 159.0000 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 bb13 0.0 1.8995 1.6400 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 bb13 0.0 1.8995 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 aat 0.0 112.6700 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 bb13 0.0 1.8995 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 bb13 0.0 1.8995 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 bb13 0.0 1.8995 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 aat 0.0 112.6700 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 bb13 0.0 1.8995 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 aat 0.0 112.6700 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 bb13 0.0 1.8995 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 aat 0.0 112.6700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 bb13 0.0 1.8995 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 bb13 0.0 1.8995 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 aat 0.0 112.6700 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 bb13 0.0 1.8995 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 aat 0.0 105.0000 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 bb13 0.0 1.4350 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 aat 0.0 105.0000 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 bb13 0.0 1.4350 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 aat 0.0 105.0000 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 aat 0.0 105.0000 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 aat 0.0 105.0000 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 bb13 0.0 1.4350 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 aat 0.0 105.0000 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 bb13 0.0 1.4350 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 aat 0.0 105.0000 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 bb13 0.0 1.4350 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 aat 0.0 105.0000 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 bb13 0.0 1.4350 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 aat 0.0 105.0000 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 bb13 0.0 1.4350 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 bb13 0.0 1.4200 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 aat 0.0 111.2700 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 aat 0.0 111.2700 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 bb13 0.0 1.4200 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 aat 0.0 111.2700 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 bb13 0.0 1.4200 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 aat 0.0 111.2700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 bb13 0.0 1.4200 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 aat 0.0 111.2700 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 bb13 0.0 1.4200 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 bb13 0.0 1.4200 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 aat 0.0 111.2700 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 aat 0.0 111.2700 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 bb13 0.0 1.4200 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 aat 0.0 111.2700 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 bb13 0.0 1.4200 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 aat 0.0 111.2700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 bb13 0.0 1.4200 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 aat 0.0 111.2700 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 bb13 0.0 1.4200 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 aat 0.0 110.9900 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 bb13 0.0 1.4814 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 aat 0.0 110.9900 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 bb13 0.0 1.4814 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 aat 0.0 110.9900 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 bb13 0.0 1.4814 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 aat 0.0 110.9900 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 bb13 0.0 1.4814 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 aat 0.0 110.9900 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 bb13 0.0 1.4814 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 aat 0.0 110.9900 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 bb13 0.0 1.4814 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 aat 0.0 110.9900 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 bb13 0.0 1.4814 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 aat 0.0 110.9900 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 bb13 0.0 1.4814 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 aat 0.0 110.9900 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 bb13 0.0 1.4814 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 aat 0.0 117.3170 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 bb13 0.0 1.4740 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 aat 0.0 117.3170 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 bb13 0.0 1.4740 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 aat 0.0 117.3170 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 bb13 0.0 1.4740 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 aat 0.0 117.3170 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 bb13 0.0 1.4740 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 aat 0.0 117.3170 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 bb13 0.0 1.4740 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 aat 0.0 117.3170 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 bb13 0.0 1.4740 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 aat 0.0 117.3170 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 bb13 0.0 1.4740 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 aat 0.0 117.3170 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 bb13 0.0 1.4740 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 aat 0.0 117.3170 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 bb13 0.0 1.4740 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 aat 0.0 110.7700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 bb13 0.0 1.1010 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 aat 0.0 110.7700 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 bb13 0.0 1.1010 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 aat 0.0 110.7700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 aat 0.0 110.7700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 aat 0.0 110.7700 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 bb13 0.0 1.1010 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 aat 0.0 110.7700 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 bb13 0.0 1.1010 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 aat 0.0 110.7700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 bb13 0.0 1.1010 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 aat 0.0 110.7700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 bb13 0.0 1.1010 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 aat 0.0 110.7700 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 bb13 0.0 1.1010 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 bb13 0.0 1.5300 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 aat 0.0 112.6700 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 bb13 0.0 1.5300 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 aat 0.0 112.6700 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 bb13 0.0 1.5300 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 aat 0.0 112.6700 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 bb13 0.0 1.5300 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 aat 0.0 112.6700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 bb13 0.0 1.5300 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 bb13 0.0 1.5300 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 aat 0.0 112.6700 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 bb13 0.0 1.5300 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 aat 0.0 108.4000 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 bb13 0.0 1.5010 1.8995 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 aat 0.0 108.4000 105.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 bb13 0.0 1.5010 1.4350 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 aat 0.0 108.4000 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 bb13 0.0 1.5010 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 aat 0.0 108.4000 111.2700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 bb13 0.0 1.5010 1.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 aat 0.0 108.4000 110.9900 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 bb13 0.0 1.5010 1.4814 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 aat 0.0 108.4000 117.3170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 bb13 0.0 1.5010 1.4740 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 aat 0.0 108.4000 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 bb13 0.0 1.5010 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 aat 0.0 108.4000 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 bb13 0.0 1.5010 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 aat 0.0 108.4000 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 bb13 0.0 1.5010 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 bb13 0.0 1.8634 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 aat 0.0 120.0000 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 bb13 0.0 1.8634 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 aat 0.0 120.0000 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 bb13 0.0 1.8634 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 aat 0.0 120.0000 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 bb13 0.0 1.8634 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 bb13 0.0 1.8634 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 aat 0.0 120.0000 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 bb13 0.0 1.8634 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 aat 0.0 120.0000 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 bb13 0.0 1.8634 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 aat 0.0 120.0000 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 bb13 0.0 1.8634 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 aat 0.0 120.0000 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 bb13 0.0 1.8634 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 aat 0.0 120.0010 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 bb13 0.0 1.7890 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 aat 0.0 120.0010 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 bb13 0.0 1.7890 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 aat 0.0 120.0010 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 bb13 0.0 1.7890 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 aat 0.0 120.0010 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 bb13 0.0 1.7890 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 aat 0.0 120.0010 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 bb13 0.0 1.7890 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 aat 0.0 120.0010 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 bb13 0.0 1.7890 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 aat 0.0 120.0010 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 bb13 0.0 1.7890 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 aat 0.0 120.0010 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 bb13 0.0 1.7890 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 aat 0.0 120.0010 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 bb13 0.0 1.7890 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 aat 0.0 118.8000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 bb13 0.0 1.4300 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 aat 0.0 118.8000 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 bb13 0.0 1.4300 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 aat 0.0 118.8000 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 bb13 0.0 1.4300 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 aat 0.0 118.8000 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 bb13 0.0 1.4300 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 aat 0.0 118.8000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 bb13 0.0 1.4300 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 aat 0.0 118.8000 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 bb13 0.0 1.4300 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 aat 0.0 118.8000 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 bb13 0.0 1.4300 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 aat 0.0 118.8000 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 bb13 0.0 1.4300 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 aat 0.0 118.8000 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 bb13 0.0 1.4300 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 aat 0.0 120.7640 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 bb13 0.0 1.3950 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 aat 0.0 120.7640 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 bb13 0.0 1.3950 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 aat 0.0 120.7640 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 bb13 0.0 1.3950 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 aat 0.0 120.7640 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 bb13 0.0 1.3950 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 aat 0.0 120.7640 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 bb13 0.0 1.3950 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 aat 0.0 120.7640 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 bb13 0.0 1.3950 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 aat 0.0 120.7640 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 bb13 0.0 1.3950 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 aat 0.0 120.7640 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 bb13 0.0 1.3950 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 aat 0.0 120.7640 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 bb13 0.0 1.3950 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 bb13 0.0 1.4000 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 aat 0.0 120.0000 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 bb13 0.0 1.4000 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 aat 0.0 120.0000 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 bb13 0.0 1.4000 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 aat 0.0 120.0000 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 bb13 0.0 1.4000 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 bb13 0.0 1.4000 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 aat 0.0 120.0000 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 bb13 0.0 1.4000 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 aat 0.0 120.0000 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 bb13 0.0 1.4000 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 aat 0.0 120.0000 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 bb13 0.0 1.4000 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 aat 0.0 120.0000 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 bb13 0.0 1.4000 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 bb13 0.0 1.0982 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 aat 0.0 117.9400 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 bb13 0.0 1.0982 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 aat 0.0 117.9400 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 bb13 0.0 1.0982 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 aat 0.0 117.9400 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 bb13 0.0 1.0982 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 bb13 0.0 1.0982 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 aat 0.0 117.9400 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 bb13 0.0 1.0982 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 aat 0.0 117.9400 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 bb13 0.0 1.0982 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 aat 0.0 117.9400 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 bb13 0.0 1.0982 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 aat 0.0 117.9400 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 bb13 0.0 1.0982 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 aat 0.0 120.0500 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 bb13 0.0 1.5010 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 aat 0.0 120.0500 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 bb13 0.0 1.5010 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 aat 0.0 120.0500 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 bb13 0.0 1.5010 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 aat 0.0 120.0500 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 bb13 0.0 1.5010 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 aat 0.0 120.0500 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 bb13 0.0 1.5010 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 aat 0.0 120.0500 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 bb13 0.0 1.5010 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 aat 0.0 120.0500 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 bb13 0.0 1.5010 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 aat 0.0 120.0500 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 bb13 0.0 1.5010 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 aat 0.0 120.0500 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 bb13 0.0 1.5010 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 aat 0.0 116.0640 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 bb13 0.0 1.4890 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 aat 0.0 116.0640 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 bb13 0.0 1.4890 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 aat 0.0 116.0640 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 bb13 0.0 1.4890 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 aat 0.0 116.0640 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 bb13 0.0 1.4890 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 aat 0.0 116.0640 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 bb13 0.0 1.4890 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 aat 0.0 116.0640 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 bb13 0.0 1.4890 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 aat 0.0 116.0640 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 bb13 0.0 1.4890 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 aat 0.0 116.0640 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 bb13 0.0 1.4890 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 aat 0.0 116.0640 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 bb13 0.0 1.4890 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 bb13 0.0 1.4170 1.8634 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 aat 0.0 118.9000 120.0010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 aat 0.0 118.9000 118.8000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 aat 0.0 118.9000 120.7640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 bb13 0.0 1.4170 1.3950 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 bb13 0.0 1.4170 1.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 aat 0.0 118.9000 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 bb13 0.0 1.4170 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 aat 0.0 118.9000 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 bb13 0.0 1.4170 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 aat 0.0 118.9000 116.0640 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 bb13 0.0 1.4170 1.4890 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 aat 0.0 118.9000 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 bb13 0.0 1.4170 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 -0.1432 0.0 0.0617 0.0 -0.1530 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 mbt -14.2610 -0.5322 -0.4864 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 ebt 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 at -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 aat -12.5640 110.7700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 bb13 0.0 1.1010 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 0.0000 0.0 0.0316 0.0 -0.1681 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 mbt -14.8790 -3.6581 -0.3138 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 ebt 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 at -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 aat -16.1640 112.6700 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 bb13 0.0 1.5300 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 0.0000 0.0 0.0514 0.0 -0.1430 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 mbt -17.7870 -7.1877 0.0000 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 ebt -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 at 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 aat -22.0450 112.6700 112.6700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 bb13 0.0 1.5300 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 mbt 0.0000 0.0000 0.0000 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5010 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 aat 0.0 108.4000 110.7700 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 bb13 0.0 1.5010 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 mbt 0.0000 0.0000 0.0000 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 aat 0.0 120.0500 108.4000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 bb13 0.0 1.4170 1.5300 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 mbt 0.0 0.0 0.0 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 111.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 aat 0.0 120.0500 111.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 bb13 0.0 1.4170 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 -0.6900 0.0 0.5097 0.0 0.0095 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 mbt 1.1580 3.2697 3.5132 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 ebt 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 1.4170 0.9494 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 at -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 123.4200 108.1900 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 aat -4.6072 123.4200 108.1900 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 bb13 1.1590 1.4170 0.9494 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3)
+ dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 mbt -5.5679 1.4083 0.3010 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 ebt -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000 1.4170 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 at 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.0500 111.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 aat -5.8888 120.0500 111.0000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 bb13 -3.4826 1.4170 1.1010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 0.0000 0.0 2.3500 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 mbt 0.0000 4.8228 0.0000 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 ebt 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 at 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 aat 0.3598 117.9400 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 bb13 -1.7077 1.0982 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 0.0000 0.0 1.5590 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 mbt 0.0000 3.9421 0.0000 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 ebt 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.5010 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 at 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 120.0500 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 aat 4.4444 120.0500 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 bb13 0.8743 1.5010 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 0.0000 0.0 3.9661 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 mbt 0.0000 -1.1521 0.0000 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 ebt 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 1.4170 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 at 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 118.9000 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 aat -4.8141 118.9000 117.9400 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 bb13 -6.2741 1.4170 1.0982 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 0.0000 0.0 4.4072 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 mbt 0.0000 9.1792 0.0000 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 ebt 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 1.4170 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 at 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 118.9000 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 aat -14.4097 118.9000 120.0500 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 bb13 2.5085 1.4170 1.5010 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 8.3667 0.0 1.2000 0.0 0.0000 0.0 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 mbt 27.5989 -2.3120 0.0000 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 ebt -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 at 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 aat 0.0000 118.9000 118.9000 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 bb13 53.0000 1.4170 1.4170 # (ver=1.0, ref=1)
+ dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 -0.4066 0.0 1.2513 0.0 -0.7507 0.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=7)
+ dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=6)
+ dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 0.0000 0.0 1.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4)
+ dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=2)
+ dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=2)
+ } # end of dihedral_coeff commands
+
+
+ # --------------- Improper Interactions: ---------------------
+
+
+ # -- Rules for generating (4-body) "improper" interactions: --
+ # ImproperType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]
+
+ write_once("Data Impropers By Type (cenJsortIKL)") {
+ @improper:c4,c4,c4,c4,c4,c4,c4,c4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4
+ @improper:c3a,c4,h1,h1,c3a,c4,h1,h1 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1
+ @improper:c4,c4,h1,o2,c4,c4,h1,o2 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ao2,d*,io2
+ @improper:h1,c4,h1,n2=,h1,c4,h1,n2= @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an2=,d*,in2=
+ @improper:h1,c4,h1,si4,h1,c4,h1,si4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4
+ @improper:c4,si4,c4,h1,c4,si4,c4,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1
+ @improper:h1,c4,h1,h1,h1,c4,h1,h1 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1
+ @improper:c4,c4,c4,h1,c4,c4,c4,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1
+ @improper:c4,si4,c4,si4,c4,si4,c4,si4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4
+ @improper:c4,c4,h1,h1,c4,c4,h1,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1
+ @improper:h1,si4,h1,h1,h1,si4,h1,h1 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1
+ @improper:h1,si4,si4,si4,h1,si4,si4,si4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4
+ @improper:c4,si4,si4,si4,c4,si4,si4,si4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4
+ @improper:c3a,c4,c4,h1,c3a,c4,c4,h1 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1
+ @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1 @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1
+ @improper:c4,si4,h1,si4,c4,si4,h1,si4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4
+ @improper:c4,c4,c4,o2,c4,c4,c4,o2 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ao2,d*,io2
+ @improper:h1,c4,h1,o2,h1,c4,h1,o2 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ao2,d*,io2
+ @improper:c4,c4,h1,n2=,c4,c4,h1,n2= @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an2=,d*,in2=
+ @improper:c4,si4,h1,h1,c4,si4,h1,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1
+ @improper:h1,si4,h1,si4,h1,si4,h1,si4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4
+ @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,an3m,d*,in3m @atom:*,p*,b*,ao1=,d*,io1=
+ @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an2=,d*,in2=
+ @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3m,d*,in3m @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ac3prime,d*,ic3prime
+ @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,asi4,d*,isi4
+ @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ap4=,d*,ip4=
+ @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3prime,d*,ic3prime
+ @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3m,d*,in3m
+ @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3o,d*,in3o
+ @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao2n,d*,io2
+ @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ao2,d*,io2
+ @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1= @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1=
+ @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ah1,d*,ih1
+ @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao2,d*,io2
+ @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1= @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1=
+ @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1=
+ @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4
+ @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a
+ @improper:c3a,c3prime,c3prime,n3m,X,X,X,X @atom:*,p*,b*,a*,d*,ic3a @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,in3m
+ @improper:c3a,o1=,c3prime,n3m,X,X,X,X @atom:*,p*,b*,a*,d*,ic3a @atom:*,p*,b*,a*,d*,io1= @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,in3m
+ } # end of "Data Impropers By Type" section
+
+
+
+ # ------- Improper Force Field Parameters: -------
+ # For an explanation of these parameters, visit:
+ # http://lammps.sandia.gov/doc/improper_class2.html
+
+# Syntax:
+ # improper_coeff ImproperTypeName ImproperStyle parameters...
+
+
+ write_once("In Settings") {
+ improper_coeff @improper:c4,c4,c4,c4,c4,c4,c4,c4 class2 0.0 0.0 # (ver=1.0, ref=1)
+ improper_coeff @improper:c4,c4,c4,c4,c4,c4,c4,c4 class2 aa -0.1729 -0.1729 -0.1729 112.6700 112.6700 112.6700 # (ver=1.0, ref=1)
+ improper_coeff @improper:c3a,c4,h1,h1,c3a,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=1)
+ improper_coeff @improper:c3a,c4,h1,h1,c3a,c4,h1,h1 class2 aa 2.3794 3.0118 2.3794 111.0000 111.0000 107.6600 # (ver=1.0, ref=1)
+ improper_coeff @improper:c4,c4,h1,o2,c4,c4,h1,o2 class2 0.0 0.0 # (ver=1.0, ref=3)
+ improper_coeff @improper:c4,c4,h1,o2,c4,c4,h1,o2 class2 aa 3.9177 2.5926 0.1689 110.7700 111.2700 108.7280 # (ver=1.0, ref=3)
+ improper_coeff @improper:h1,c4,h1,n2=,h1,c4,h1,n2= class2 0.0 0.0 # (ver=1.0, ref=4)
+ improper_coeff @improper:h1,c4,h1,n2=,h1,c4,h1,n2= class2 aa 1.7680 1.7680 -2.9470 107.6600 107.4990 107.4990 # (ver=1.0, ref=4)
+ improper_coeff @improper:h1,c4,h1,si4,h1,c4,h1,si4 class2 0.0 0.0 # (ver=1.0, ref=10)
+ improper_coeff @improper:h1,c4,h1,si4,h1,c4,h1,si4 class2 aa 0.0000 0.0000 2.2050 107.6600 112.0355 112.0355 # (ver=1.0, ref=10)
+ improper_coeff @improper:c4,si4,c4,h1,c4,si4,c4,h1 class2 0.0 0.0 # (ver=1.0, ref=10)
+ improper_coeff @improper:c4,si4,c4,h1,c4,si4,c4,h1 class2 aa 3.3827 3.3827 2.7963 113.1855 112.0977 112.0977 # (ver=1.0, ref=10)
+ improper_coeff @improper:h1,c4,h1,h1,h1,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=1)
+ improper_coeff @improper:h1,c4,h1,h1,h1,c4,h1,h1 class2 aa -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 # (ver=1.0, ref=1)
+ improper_coeff @improper:c4,c4,c4,h1,c4,c4,c4,h1 class2 0.0 0.0 # (ver=1.0, ref=1)
+ improper_coeff @improper:c4,c4,c4,h1,c4,c4,c4,h1 class2 aa -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700 # (ver=1.0, ref=1)
+ improper_coeff @improper:c4,si4,c4,si4,c4,si4,c4,si4 class2 0.0 0.0 # (ver=1.0, ref=10)
+ improper_coeff @improper:c4,si4,c4,si4,c4,si4,c4,si4 class2 aa 1.3465 1.3465 2.0805 113.1855 113.0000 113.0000 # (ver=1.0, ref=10)
+ improper_coeff @improper:c4,c4,h1,h1,c4,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=7)
+ improper_coeff @improper:c4,c4,h1,h1,c4,c4,h1,h1 class2 aa 0.2738 -0.4825 0.2738 110.7700 110.7700 107.6600 # (ver=1.0, ref=7)
+ improper_coeff @improper:h1,si4,h1,h1,h1,si4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=10)
+ improper_coeff @improper:h1,si4,h1,h1,h1,si4,h1,h1 class2 aa 2.0665 2.0665 2.0665 108.6051 108.6051 108.6051 # (ver=1.0, ref=10)
+ improper_coeff @improper:h1,si4,si4,si4,h1,si4,si4,si4 class2 0.0 0.0 # (ver=1.0, ref=10)
+ improper_coeff @improper:h1,si4,si4,si4,h1,si4,si4,si4 class2 aa 4.1996 3.4924 4.1996 112.0893 112.0893 114.2676 # (ver=1.0, ref=10)
+ improper_coeff @improper:c4,si4,si4,si4,c4,si4,si4,si4 class2 0.0 0.0 # (ver=1.0, ref=10)
+ improper_coeff @improper:c4,si4,si4,si4,c4,si4,si4,si4 class2 aa 4.5272 -5.6849 4.5272 113.0000 113.0000 114.2676 # (ver=1.0, ref=10)
+ improper_coeff @improper:c3a,c4,c4,h1,c3a,c4,c4,h1 class2 0.0 0.0 # (ver=1.0, ref=1)
+ improper_coeff @improper:c3a,c4,c4,h1,c3a,c4,c4,h1 class2 aa -1.8202 2.0403 1.0827 108.4000 111.0000 110.7700 # (ver=1.0, ref=1)
+ improper_coeff @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=7)
+ improper_coeff @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1 class2 aa -1.7653 0.0 -1.7653 107.8594 107.8594 107.6600 # (ver=1.0, ref=7)
+ improper_coeff @improper:c4,si4,h1,si4,c4,si4,h1,si4 class2 0.0 0.0 # (ver=1.0, ref=10)
+ improper_coeff @improper:c4,si4,h1,si4,c4,si4,h1,si4 class2 aa 3.4758 0.0 -2.9623 112.0977 113.0000 112.0893 # (ver=1.0, ref=10)
+ improper_coeff @improper:c4,c4,c4,o2,c4,c4,c4,o2 class2 0.0 0.0 # (ver=1.0, ref=3)
+ improper_coeff @improper:c4,c4,c4,o2,c4,c4,c4,o2 class2 aa -0.8330 -0.8330 -3.5744 112.6700 111.2700 111.2700 # (ver=1.0, ref=3)
+ improper_coeff @improper:h1,c4,h1,o2,h1,c4,h1,o2 class2 0.0 0.0 # (ver=1.0, ref=3)
+ improper_coeff @improper:h1,c4,h1,o2,h1,c4,h1,o2 class2 aa 2.4259 2.4259 2.1283 107.6600 108.7280 108.7280 # (ver=1.0, ref=3)
+ improper_coeff @improper:c4,c4,h1,n2=,c4,c4,h1,n2= class2 0.0 0.0 # (ver=1.0, ref=4)
+ improper_coeff @improper:c4,c4,h1,n2=,c4,c4,h1,n2= class2 aa 2.7530 1.0910 -1.3060 110.7700 117.3170 107.4990 # (ver=1.0, ref=4)
+ improper_coeff @improper:c4,si4,h1,h1,c4,si4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=10)
+ improper_coeff @improper:c4,si4,h1,h1,c4,si4,h1,h1 class2 aa 4.4559 4.6809 4.4559 112.0977 112.0977 108.6051 # (ver=1.0, ref=10)
+ improper_coeff @improper:h1,si4,h1,si4,h1,si4,h1,si4 class2 0.0 0.0 # (ver=1.0, ref=10)
+ improper_coeff @improper:h1,si4,h1,si4,h1,si4,h1,si4 class2 aa 0.0 0.0 1.6082 108.6051 112.0893 112.0893 # (ver=1.0, ref=10)
+ improper_coeff @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1= class2 30.0000 -0.0 # (ver=1.0, ref=7)
+ improper_coeff @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1= class2 aa 0.0 0.0 0.0 108.4400 125.5320 121.5420 # (ver=1.0, ref=7)
+ improper_coeff @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 8.0000 -0.0 # (ver=1.0, ref=4)
+ improper_coeff @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 aa 0.0 0.0 0.0 118.9000 120.0000 120.0000 # (ver=1.0, ref=4)
+ improper_coeff @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime class2 0.0000 -0.0 # (ver=1.0, ref=7)
+ improper_coeff @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime class2 aa 0.0 0.0 0.0 120.0700 120.0700 121.9556 # (ver=1.0, ref=7)
+ improper_coeff @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 5.3654 0.0 # (ver=1.0, ref=10)
+ improper_coeff @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 aa 0.0 0.0 0.0 118.9000 120.0000 120.0000 # (ver=1.0, ref=10)
+ improper_coeff @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 6.7090 -0.0 # (ver=1.0, ref=4)
+ improper_coeff @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 aa 0.0 0.0 0.0 118.9000 120.0010 120.0010 # (ver=1.0, ref=4)
+ improper_coeff @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 17.0526 -0.0 # (ver=1.0, ref=7)
+ improper_coeff @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 aa 0.0 0.0 0.0 118.9000 116.0640 116.0640 # (ver=1.0, ref=7)
+ improper_coeff @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 17.0526 0.0 # (ver=1.0, ref=7)
+ improper_coeff @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 aa 0.0 0.0 0.0 118.9000 120.7640 120.7640 # (ver=1.0, ref=7)
+ improper_coeff @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 0.9194 -0.0 # (ver=1.0, ref=6)
+ improper_coeff @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 aa 0.0 0.0 0.0 118.9000 118.8000 118.8000 # (ver=1.0, ref=6)
+ improper_coeff @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n class2 45.0000 -0.0 # (ver=1.0, ref=6)
+ improper_coeff @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n class2 aa 0.0 0.0 0.0 128.0000 112.8000 112.8000 # (ver=1.0, ref=6)
+ improper_coeff @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 13.0421 -0.0 # (ver=1.0, ref=3)
+ improper_coeff @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 aa 0.0000 0.0000 0.0000 118.9000 123.4200 123.4200 # (ver=1.0, ref=3)
+ improper_coeff @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1= class2 38.5581 -0.0 # (ver=1.0, ref=6)
+ improper_coeff @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1= class2 aa 0.0 0.0 0.0 115.7000 115.7000 128.0000 # (ver=1.0, ref=6)
+ improper_coeff @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 4.8912 -0.0 # (ver=1.0, ref=1)
+ improper_coeff @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 aa 0.0000 0.0000 0.0000 118.9000 117.9400 117.9400 # (ver=1.0, ref=1)
+ improper_coeff @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2 class2 46.9264 0.0 # (ver=1.0, ref=7)
+ improper_coeff @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2 class2 aa 0.0 0.0 0.0 119.3000 100.3182 118.9855 # (ver=1.0, ref=7)
+ improper_coeff @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1= class2 44.3062 -0.0 # (ver=1.0, ref=6)
+ improper_coeff @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1= class2 aa 0.0 0.0 0.0 117.5000 117.5000 128.0000 # (ver=1.0, ref=6)
+ improper_coeff @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1= class2 36.2612 -0.0 # (ver=1.0, ref=6)
+ improper_coeff @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1= class2 aa 0.0 0.0 0.0 117.7000 117.7000 128.0000 # (ver=1.0, ref=6)
+ improper_coeff @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 7.8153 -0.0 # (ver=1.0, ref=1)
+ improper_coeff @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 aa 0.0 0.0 0.0 118.9000 120.0500 120.0500 # (ver=1.0, ref=1)
+ improper_coeff @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 7.1794 -0.0 # (ver=1.0, ref=1)
+ improper_coeff @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 aa 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000 # (ver=1.0, ref=1)
+ improper_coeff @improper:c3a,c3prime,c3prime,n3m,X,X,X,X class2 0.0000 -0.0 # (ver=1.0, ref=7)
+ improper_coeff @improper:c3a,c3prime,c3prime,n3m,X,X,X,X class2 aa 0.0 0.0 0.0 120.0 120.0 120.0 # (ver=1.0, ref=7)
+ improper_coeff @improper:c3a,o1=,c3prime,n3m,X,X,X,X class2 30.0000 -0.0 # (ver=1.0, ref=7)
+ improper_coeff @improper:c3a,o1=,c3prime,n3m,X,X,X,X class2 aa 0.0 0.0 0.0 120.0 120.0 120.0 # (ver=1.0, ref=7)
+ } # end of improper_coeff commands
+
+
+
+
+
+
+ # -------------------- Select LAMMPS style(s) ------------------
+
+
+ # LAMMPS supports many different kinds of bonded and non-bonded
+ # interactions which can be selected at run time. Eventually
+ # we must inform LAMMPS which of them we will need. We specify
+ # this in the "In Init" section:
+
+ write_once("In Init") {
+ units real
+ atom_style full
+ bond_style hybrid class2
+ # http://lammps.sandia.gov/doc/bond_class2.html
+
+ angle_style hybrid class2
+ # http://lammps.sandia.gov/doc/angle_class2.html
+
+ dihedral_style hybrid class2
+ # http://lammps.sandia.gov/doc/dihedral_class2.html
+
+ improper_style hybrid class2
+ # http://lammps.sandia.gov/doc/improper_class2.html
+
+ pair_style hybrid lj/class2/coul/long 10.0
+ # http://lammps.sandia.gov/doc/pair_class2.html
+
+ pair_modify mix sixthpower tail yes
+ special_bonds lj/coul 0.0 0.0 1.0 dihedral yes
+ kspace_style pppm 0.0001
+ } #end of init parameters
+
+} # COMPASS
+
+#
+# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:
+# special_bonds lj/coul 0.0 0.0 1.0 dihedral yes
+# (See http://lammps.sandia.gov/doc/special_bonds.html for details)
+
+
+
+
+# ---- templates from the original .frc file used for atom type selection: ---
+#
+# type: ?
+# template: (>*)
+# end_type
+#
+# type: ar
+# template: (>Ar)
+# end_type
+#
+# type:c1o
+# template: [>C[~O]]
+# end_type
+#
+# type:c2=
+# template: [>C[~*][~*]]
+# end_type
+#
+# type:c3'
+# template: (>C (~O) (~*) (~*))
+# atom_test:1
+# hybridization:sp2
+# end_test
+# atom_test:3
+# allowed_elements: C, H
+# end_test
+# atom_test:4
+# allowed_elements: O, N
+# end_test
+# end_type
+#
+# type:c3a
+# template:(>C(~*)(~*)(~*))
+# atom_test:1
+# hybridization: SP2
+# aromaticity:AROMATIC
+# end_test
+# end_type
+#
+# type:c3a
+# template: [>C(-*)(:*)(:*)]
+# atom_test:1
+# hybridization:SP2
+# aromaticity:NON_AROMATIC
+# end_test
+# end_type
+#
+# type:c4
+# template: (>C(-*)(-*)(-*)(-*))
+# atom_test:1
+# hybridization:SP3
+# end_test
+# end_type
+#
+# type:c41o
+# template: [>C(-O(-*))(-H)(-H)(-H)]
+# atom_test:1
+# hybridization:SP3
+# end_test
+# atom_test:3
+# allowed_elements:C,H
+# end_type
+#
+# type: c43
+# template: (>C(-H)(-*)(-*)(-*))
+# atom_test:1
+# hybridization:SP3
+# atom_test:3
+# disallowed_elements:H
+# atom_test:4
+# disallowed_elements:H
+# atom_test:5
+# disallowed_elements:H
+# end_test
+# end_type
+#
+# type:c43o
+# template: [>C(-O(-H))(-H)(-C)(-C)]
+# atom_test:1
+# hybridization:SP3
+# end_test
+# end_type
+#
+# type: c44
+# template: (>C(-*)(-*)(-*)(-*))
+# atom_test:1
+# hybridization:SP3
+# atom_test:2
+# disallowed_elements:H
+# atom_test:3
+# disallowed_elements:H
+# atom_test:4
+# disallowed_elements:H
+# atom_test:5
+# disallowed_elements:H
+# end_test
+# end_type
+#
+# type: c4o
+# template: (>C(-O)(-*)(-*)(-*))
+# atom_test:1
+# hybridization:SP3
+# end_test
+# end_type
+#
+# type: c4z
+# template: (>C(-N(~N(~N)))(-*)(-*)(-*))
+# atom_test:1
+# hybridization:SP3
+# end_test
+# end_type
+#
+# type:h1
+# template: (>H (-*) )
+# atom_test:2
+# allowed_elements:C,Si
+# end_test
+# end_type
+#
+# type:h1h
+# template: [>H[-H]]
+# end_type
+#
+# type:h1o
+# template: (>H(-*))
+# atom_test:2
+# allowed_elements:O,N,F
+# end_test
+# end_type
+#
+# type: he
+# template: (>He)
+# end_type
+#
+# type: kr
+# template: (>Kr)
+# end_type
+#
+# type:n1n
+# template: [>N[~N]]
+# end_type
+#
+# type:n1o
+# template: [>N[~O]]
+# end_type
+#
+# type:n1z
+# template: [>N[~N[~N(~*)]]]
+# end_type
+#
+# type:n2=
+# template: [>N(~*)(~*)]
+# end_type
+#
+# type:n2o
+# template: [>N[~O][~O]]
+# end_type
+#
+# type:n2t
+# template: [>N[~N][~N(~*)]]
+# end_type
+#
+# type:n2z
+# template: (>N[~N[~N]](~*))
+# end_type
+#
+# type: n3m
+# template: (>N(-C[=O])(-C)(-C))
+# atom_test:1
+# hybridization:SP3
+# end_test
+# end_type
+#
+# type: n3o
+# template: (>N[~O][~O](~O(~C)))
+# end_type
+#
+# type: ne
+# template: (>Ne)
+# end_type
+#
+# type:o1=
+# template: (>O(~*))
+# atom_test:2
+# allowed_elements:N,S,C
+# end_test
+# end_type
+#
+# type:o1=*
+# template: [>O[~C[~O]]]
+# end_type
+#
+# type:o12
+# template: [>O[~N[~O](~*)]]
+# end_type
+#
+# type:o1c
+# template: [>O[~C]]
+# end_type
+#
+# type:o1n
+# template: [>O[~N]]
+# end_type
+#
+# type:o1o
+# template: [>O[~O]]
+# end_type
+#
+# type:o2
+# template: [>O(~*)(~*)]
+# end_type
+#
+# type:o2e
+# template: [>O(-C)(-C)]
+# atom_test: 1
+# aromaticity:NON_AROMATIC
+# end_test
+# end_type
+#
+# type:o2h
+# template: (>O[-H](~*))
+# end_type
+#
+# type:o2n
+# template: (>O[~N[~O][~O]](~C))
+# end_type
+#
+# type:o2s
+# template: (>O[~C[~O](~*)](~C))
+# end_type
+#
+# type: o2z
+# template: (>O(-Si)(-*) )
+# atom_test: 3
+# allowed_elements: Si, H
+# end_test
+# end_type
+#
+# type: p4=
+# template: (>P(~*)(~*)(~*)(~*))
+# end_type
+#
+# type:s1=
+# template: [>S[~C[~S]]]
+# end_type
+#
+# type:s2=
+# template: [>S[~O][~O]]
+# end_type
+#
+# type: si4
+# template: (>Si(-*)(-*)(-*)(-*))
+# end_type
+#
+# type: si4c
+# template: (>Si(-O)(-*)(-*)(-*))
+# atom_test: 3
+# allowed_elements: O, C
+# end_test
+# atom_test: 4
+# allowed_elements: O, C
+# end_test
+# atom_test: 5
+# allowed_elements: O, C
+# end_test
+# end_type
+#
+# type: xe
+# template: (>Xe)
+# end_type
+#
+# precedence:
+# (?
+# (ar)
+# (c1o)
+# (c2=)
+# (c3a) (c3')
+# (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) )
+# (h1) (h1h) (h1o)
+# (he)
+# (kr)
+# (n1n) (n1o) (n1z)
+# (n2= (n2o) (n2t) (n2z) )
+# (n3m) (n3o)
+# (ne)
+# (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o)
+# (o2 (o2e(o2s)) (o2h) (o2n) (o2z) )
+# (p4=)
+# (s1=)
+# (s2=)
+# (si4 (si4c) )
+# (xe)
+# )
+# end_precedence
+#
+#
+#
+
+
+
+
+# ---- references from the original .frc file: ----
+
+# reference 1
+# @Author tester
+# @Date 01-Jun-09
+# Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998)
+# This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that
+# we neither support this version, nor make any warranty as to the correctness of the parameters.
+# We have checked the numbers against the literature, but of course there may still be errors,
+# including errors of interpretation. Also, the current version of COMPASS may well be different
+# that that originally published.
+# If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com
+
+# reference 2
+# @Author tester
+# @Date 27-Jun-09
+# Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z)
+
+# reference 3
+# @Author tester
+# @Date 27-Jun-09
+# Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997)
+
+# reference 4
+# @Author tester
+# @Date 30-Jun-09
+# Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998)
+
+# reference 5
+# @Author tester
+# @Date 28-Jun-09
+# Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000)
+
+# reference 6
+# @Author tester
+# @Date 29-Jun-09
+# Parameters for nitrate esters from JPC B104, 2477-89 (2000)
+
+# reference 7
+# @Author tester
+# @Date 30-Jun-09
+# Parameters for Ultem (imides) from Polymer 43, 599-607 (2002)
+
+# reference 8
+# @Author tester
+# @Date 30-Jun-09
+# Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004)
+
+# reference 9
+# @Author tester
+# @Date 30-Jun-09
+# Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004)
+
+# reference 10
+# @Author tester
+# @Date 02-Jul-09
+# Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff)
+
+
+
+
+
+# ---- additional warnings: ----
+# WARNING: Undefined bond length (r0) in angle: h1 o2z si4
+# WARNING: Undefined bond length (r0) in angle: c4 n3 p4=
+# WARNING: Undefined bond length (r0) in angle: h1 n3 p4=
+# WARNING: Undefined bond length (r0) in angle: c4 o2 p4=
+# WARNING: Undefined bond length (r0) in angle: h1 o2 p4=
+# WARNING: Undefined bond length (r0) in angle: c3a p4= n3
+# WARNING: Undefined bond length (r0) in angle: h1 p4= n3
+# WARNING: Undefined bond length (r0) in angle: n2= p4= n3
+# WARNING: Undefined bond length (r0) in angle: n3 p4= n3
+# WARNING: Undefined bond length (r0) in angle: n3 p4= o2
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c4 si4 o2z h1
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2z si4 h1
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2z si4 o2z
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= h1
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= n2=
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= o2
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= h1
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= n2=
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= o2
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X o2 p4= X
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X c3a n2= X
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X n3 p4= X
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c4 c4 n3o o1=
+# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c3prime n3m c3prime o1
+# WARNING: Undefined rest angle (theta0) in improper: c3a o1= c3prime n3m
+# WARNING: Undefined rest angle (theta0) in improper: c3a c3prime c3prime n3m
diff --git a/tools/moltemplate/moltemplate/force_fields/amber/README.txt b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt
similarity index 100%
rename from tools/moltemplate/moltemplate/force_fields/amber/README.txt
rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt
diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm2lt.sh b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh
similarity index 98%
rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm2lt.sh
rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh
index 07442dbee7982b2df79235d543e8591583eb7298..98a77f3b05515d8fca2a695b496057c26d2f699d 100755
--- a/tools/moltemplate/moltemplate/force_fields/amber/amberparm2lt.sh
+++ b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh
@@ -61,6 +61,8 @@ echo "$MOLTEMPLATE_USAGE_MSG"
echo "####################################################################"
echo "# Moltemplate can not assign atom charge. You must assign atomic"
echo "# charges yourself. (Moltemplate is only a simple text manipulation tool.)"
+echo "# You can do this afterwards using commands like \"set atom 70 charge -0.212\""
+echo "# For details, see http://lammps.sandia.gov/doc/set.html)"
echo "####################################################################"
echo ""
echo ""
diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_angle_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_angle_to_lt.py
similarity index 91%
rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm_angle_to_lt.py
rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_angle_to_lt.py
index dd465841b5cf16f0c49014a603d097bf85b67910..447857675eff46731e9bcdd08780090072b59e49 100755
--- a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_angle_to_lt.py
+++ b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_angle_to_lt.py
@@ -22,7 +22,11 @@ for i in range(0, len(lines_gaff)):
keq = tokens[0]
req = tokens[1]
comments=' '.join(tokens[2:])
- sys.stdout.write(' angle_coeff '+angletype+' '+angle_style_name+' '+keq+' '+req+' # '+comments+'\n')
+ sys.stdout.write(' angle_coeff '+angletype+' '+angle_style_name+' '+keq+' '+req)
+ if len(comments.strip()) > 0:
+ sys.stdout.write(' # '+comments)
+ sys.stdout.write('\n')
+
sys.stdout.write(' } # (end of angle_coeffs)\n')
sys.stdout.write('\n')
diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_bond_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py
similarity index 90%
rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm_bond_to_lt.py
rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py
index bacc49b7d51dc74e0cf912f290d462aded2b21bc..abfde23dab181e147ac2a17a3b2cb110fe7e0edb 100755
--- a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_bond_to_lt.py
+++ b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py
@@ -21,7 +21,11 @@ for i in range(0, len(lines_gaff)):
keq = tokens[0]
req = tokens[1]
comments=' '.join(tokens[2:])
- sys.stdout.write(' bond_coeff '+bondtype+' '+bond_style_name+' '+keq+' '+req+' # '+comments+'\n')
+ sys.stdout.write(' bond_coeff '+bondtype+' '+bond_style_name+' '+keq+' '+req)
+ if len(comments.strip()) > 0:
+ sys.stdout.write(' # '+comments)
+ sys.stdout.write('\n')
+
sys.stdout.write(' } # (end of bond_coeffs)\n')
sys.stdout.write('\n')
diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_dihedral_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py
similarity index 97%
rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm_dihedral_to_lt.py
rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py
index 8729e3fe166d87c90efc997304602f3d7ff3c5b5..f4f8e3a645a59fb494e350c07e12d25b898a73b4 100755
--- a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_dihedral_to_lt.py
+++ b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py
@@ -29,7 +29,9 @@ for i in range(0, len(lines_gaff)):
# ...I THINK (?). (Very confusing. See documentation below...)
dn = float(tokens[2])
n = int(float(tokens[3]))
- comments=' # '+(' '.join(tokens[4:]))
+ comments=' '.join(tokens[4:])
+ if len(comments.strip()) > 0:
+ comments = ' # ' + comments
in_dihedral_coeffs.append([dihedraltype, Kn, n, dn, comments])
#print(Kn, n, dn)
diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_improper_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py
similarity index 94%
rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm_improper_to_lt.py
rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py
index 8cc7828f89d9d3640440b6fb4055fe09f05935d0..ebf48d4f1892cad4b59a2ea02a1edf2fd5b66a89 100755
--- a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_improper_to_lt.py
+++ b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py
@@ -31,11 +31,13 @@ for i in range(0, len(lines_gaff)):
dn = float(tokens[1])
n = int(float(tokens[2]))
comments=' '.join(tokens[3:])
+ if len(comments.strip()) > 0:
+ comments = ' # ' + comments
if (dn < 0.001):
- sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' 1 '+str(n)+' # '+comments+'\n')
+ sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' 1 '+str(n)+comments+'\n')
elif (179.999 < abs(dn) < 180.001):
- sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' -1 '+str(n)+' # '+comments+'\n')
+ sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' -1 '+str(n)+comments+'\n')
else:
sys.stderr.write('Error: Illegal bondImproper parameters:\n'
' As of 2013-8-03, LAMMPS doens hot have an improper style\n'
diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_mass_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_mass_to_lt.py
similarity index 100%
rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm_mass_to_lt.py
rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_mass_to_lt.py
diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_pair_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py
similarity index 93%
rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm_pair_to_lt.py
rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py
index 61e7672589d640eaee481f568d1ef1414e47632b..f24a92b78fc2f3030e337df04b6997c17be9bbda 100755
--- a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_pair_to_lt.py
+++ b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py
@@ -51,7 +51,11 @@ for i in range(0, len(lines_gaff)):
sig=str(float(tokens[1])*2.0*pow(2.0, (-1.0/6.0)))
eps=tokens[2]
comments=' '.join(tokens[3:])
- sys.stdout.write(' pair_coeff @atom:'+atype+' @atom:'+atype+' '+pair_style+' '+eps+' '+sig+' # '+comments+'\n')
+ sys.stdout.write(' pair_coeff @atom:'+atype+' @atom:'+atype+' '+pair_style+' '+eps+' '+sig)
+ if len(comments.strip()) > 0:
+ sys.stdout.write(' # '+comments)
+ sys.stdout.write('\n')
+
sys.stdout.write(' } # (end of pair_coeffs)\n')
sys.stdout.write('\n')
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f110af62ca6f24f82e460d2c739df6e49116d822
--- /dev/null
+++ b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt
@@ -0,0 +1,18 @@
+This directory contains a tool "emcprm2lt.py" which
+converts ".PRM" files containing lists of force-field parameters
+in EMC format into MOLTEMPLATE files in ".LT" format.
+(Several force fields including MARTINI and SDK have been
+ converted into moltemplate format using this tool.)
+
+---- Credit: ----
+
+The "emcprm2lt.py" converter was writtin by David Stelter.
+The .PRM files we use were written by Pieter J. in 't Veld.
+
+---- Citation request: ----
+
+Since we borrowed force field parameters from files distributed with EMC,
+if you use files generated by "emcprm2lt.py", please also cite the EMC paper:
+P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358
+
+
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/__init__.py b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/emcprm2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py
similarity index 99%
rename from tools/moltemplate/moltemplate/force_fields/sdk/emcprm2lt.py
rename to tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py
index c924ce64e0d8e5ea85700528254cab23577d332f..7e97770899c84c9044b2f64e33582798ef255d72 100755
--- a/tools/moltemplate/moltemplate/force_fields/sdk/emcprm2lt.py
+++ b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py
@@ -508,7 +508,7 @@ for i in range(len(nonbond)):
atom1name = None
atom2name = None
stylename = pstyle
- if pstyle == 'lj/sdk' or 'lj/sdk/coul/long':
+ if pstyle == 'lj/sdk' or pstyle == 'lj/sdk/coul/long':
stylename = 'lj%s_%s' % (nonbond[i][4], nonbond[i][5])
# Cross Terms + Diagonal, normal
for j in range(len(equiv)):
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py
new file mode 100755
index 0000000000000000000000000000000000000000..7c4c6abc7331a5bb95792375f38f83edb0c24ef4
--- /dev/null
+++ b/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py
@@ -0,0 +1,4536 @@
+#! /usr/bin/env python
+# Author: Andrew Jewett (jewett.aij at g mail)
+# License: 3-clause BSD License (See LICENSE.TXT)
+# Copyright (c) 2017, California Institute of Technology
+# All rights reserved.
+
+"""
+This standalone python script can be used to convert force-field data
+in FRC files (a.k.a. "MSI", "Accelrys", "BIOSYM", "DISCOVERY" files)
+...into MOLTEMPLATE/LAMMPS compatible format (.LT files).
+
+Once converted into moltemplate (.LT) format, users can use these files with
+MOLTEMPLATE to prepare LAMMPS simulations of molecules using these force fields
+(without needing any additional software such as msi2lmp).
+
+There are several examples of MSI files in the "tools/msi2lmp/frc_files/"
+directory which is distributed with LAMMPS.
+
+Limitations:
+
+Currently (2017-10) this script ignores the "template" information in .FRC files.
+When defining a new type of molecule, the user must carefully choose the
+complete atom type for each type of atom in the molecule. In other words,
+MOLTEMPLATE will not attempt to determine (from local context) whether
+a carbon atom somewhere in your molecule happens to be an SP3 carbon
+(ie. "c4" in the COMPASS force-field), or an aromatic carbon ("c3a"),
+or something else (for example). This information is typically contained
+in the "templates" section of these files, and this script currently ignores
+that information. Instead, the user must determine which type of carbon atom
+it is manually, for all of the carbon atoms in that kind of molecule.
+(This only needs to be done once per molecule definition.
+ Once a type of molecule is defined, it can be copied indefinitely.)
+
+"""
+
+
+__author__ = 'Andrew Jewett'
+__version__ = '0.2.1'
+__date__ = '2017-10-15'
+
+
+import sys
+import os
+
+from collections import defaultdict, OrderedDict
+from operator import itemgetter
+
+
+g_program_name = __file__.split('/')[-1]
+
+
+doc_msg = \
+ "Typical Usage:\n\n" + \
+ " " + g_program_name + " -name COMPASS < compass_published.frc > compass.lt\n\n" + \
+ " where \"compass_published.frc\" is a force-field file in MSI format.\n" + \
+ " \"comass.lt\" is the corresponding file converted to moltemplate format\n" + \
+ " and \"COMPASS\" is the name that future moltemplate users will use to refer\n" + \
+ " to this force-field (optional).\n" + \
+ "Optional Arguments\n" + \
+ " -name FORCEFIELDNAME # Give the force-field a name\n" + \
+ " -file FILE_NAME # Read force field parameters from a file\n" + \
+ " -url URL # Read force field parameters from a file on the web\n" + \
+ " -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + \
+ " Sometimes an FRC file contains multiple versions. In that case,\n"+\
+ " you can select between them using these optional arguments:\n"+\
+ " -pair-style \"PAIRSTYLE ARGS\" # LAMMPS pair style and cutoff arg(s)\n" + \
+ " -bond-style BONDSTYLE # desired LAMMPS bond style (default: \"class2\")\n" + \
+ " -angle-style ANGLESTYLE # desired LAMMPS angle style\n" + \
+ " -dihedral-style DIHEDRALSTYLE # desired LAMMPS dihedral style\n" + \
+ " -improper-style IMPROPERSTYLE # desired LAMMPS improper style\n" + \
+ " -hbond-style \"HBONDTYLE ARGS\" # LAMMPS hydrogen-bond style and args\n"
+
+
+# " -auto # Consider auto_equivalences in the .frc file \n"+\
+
+
+
+class InputError(Exception):
+ """ A generic exception object containing a string for error reporting.
+ (Raising this exception implies that the caller has provided
+ a faulty input file or argument.)
+
+ """
+
+ def __init__(self, err_msg):
+ self.err_msg = err_msg
+
+ def __str__(self):
+ return self.err_msg
+
+ def __repr__(self):
+ return str(self)
+
+# It seems like there are no ordered sets in python, (a set that remembers the
+# order that you added elements), so I built one by wrapping OrderedDict()
+
+class MyOrderedSet(object):
+ def __init__(self, l):
+ self.d = OrderedDict()
+ for x in l:
+ self.d[x] = True
+ def __add__(self, x):
+ self.d[x] = True
+ def __delitem__(self, x):
+ del self.d[x]
+ def __contains__(self, x):
+ return x in self.d
+ def __iter__(self):
+ self.p = iter(self.d)
+ return self
+ def __next__(self):
+ return next(self.p)
+ # the following wrappers might be necessary for python2/3 compatibility:
+ def add(self, x):
+ self.__add__(x)
+ def del_item(self, x):
+ self.__del_item__(x)
+ def iter(self):
+ return self.__iter__()
+ def next(self):
+ return self.__next__()
+ # no need to bother with set unions and intersections
+
+
+def NSplitQuotedString(string,
+ nmax,
+ quotes,
+ delimiters=' \t\r\f\n',
+ escape='\\',
+ comment_char='#'):
+ """
+ Split a quoted & commented string into at most "nmax" tokens (if nmax>0),
+ where each token is separated by one or more delimeter characters
+ in the origingal string, and quoted substrings are not split,
+ This function returns a list of strings. Once the string is split Nmax
+ times, any remaining text will be appended to the last entry of the list.
+ Comments are stripped from the string before splitting begins.
+ """
+ tokens = []
+ token = ''
+ reading_token = True
+ escaped_state = False
+ quote_state = None
+ for c in string:
+
+ if (c in comment_char) and (not escaped_state) and (quote_state == None):
+ if len(token) > 0:
+ tokens.append(token)
+ return tokens
+
+ elif (c in delimiters) and (not escaped_state) and (quote_state == None):
+ if reading_token:
+ if (nmax == 0) or (len(tokens) < nmax-1):
+ if len(token) > 0:
+ tokens.append(token)
+ token = ''
+ reading_token = False
+ else:
+ token += c
+ elif c in escape:
+ if escaped_state:
+ token += c
+ reading_token = True
+ escaped_state = False
+ else:
+ escaped_state = True
+ # and leave c (the '\' character) out of token
+ elif (c in quotes) and (not escaped_state):
+ if (quote_state != None):
+ if (c == quote_state):
+ quote_state = None
+ else:
+ quote_state = c
+ token += c
+ reading_token = True
+ else:
+ if (c == 'n') and (escaped_state == True):
+ c = '\n'
+ elif (c == 't') and (escaped_state == True):
+ c = '\t'
+ elif (c == 'r') and (escaped_state == True):
+ c = '\r'
+ elif (c == 'f') and (escaped_state == True):
+ c = '\f'
+ token += c
+ reading_token = True
+ escaped_state = False
+
+ if len(token) > 0:
+ tokens.append(token)
+ return tokens
+
+
+
+
+def SplitQuotedString(string,
+ quotes='\'\"',
+ delimiters=' \t\r\f\n',
+ escape='\\',
+ comment_char='#'):
+
+ return NSplitQuotedString(string,
+ 0,
+ quotes,
+ delimiters,
+ escape,
+ comment_char)
+
+
+
+
+def RemoveOuterQuotes(text, quotes='\"\''):
+ if ((len(text) >= 2) and (text[0] in quotes) and (text[-1] == text[0])):
+ return text[1:-1]
+ else:
+ return text
+
+
+def SortByEnds(l_orig):
+ """
+ Convenient to have a one-line macro for swapping list order if first>last
+ """
+ l = [x for x in l_orig]
+ if l[0] > l[-1]:
+ l.reverse()
+ return l
+
+
+
+#def Repl(tokens, a, b):
+# return [(b if x==a else x) for x in tokens]
+
+def DecodeAName(s):
+ if s.find('auto') == 0:
+ s = s[4:]
+ if s == 'X': # special case: deal with strings like 'X'
+ return '*'
+ return s
+
+
+def EncodeAName(s):
+ """
+ Handle * characters in MSI atom names
+ """
+
+ if s.find('auto') == 0:
+ s = s[4:]
+ # If the atom name begins with *, then it is a wildcard
+ if s[:1] == '*': # special case: deal with strings like *7
+ return 'X' # These have special meaning. Throw away the integer.
+ # (and replace the * with an X)
+
+ # If the * character occurs later on in the atom name, then it is actually
+ # part of the atom's name. (MSI force fields use many strange characters in
+ # atom names.) Here we change the * to \* to prevent the atom name from
+ # being interpreted as a wild card in the rules for generating bonds,
+ # angles, dihedrals, and impropers.
+
+ return s.replace('*','star').replace('\'','prime').replace('"','dblpr')
+ # '*' is reserved for wildcards in moltemplate
+ # 'star' is a string that is unused in any
+ # of the force fields I have seen so far.
+ # Similarly quote characters (' and ") confuse
+ # moltemplate, so we replace them with something else.
+
+ # The following approach doesn't work (mistakenly thinks '\*' = wildcard)
+ #return s.replace('*','\\*') # this prevents ttree_lex.MatchesAll()
+ # # from interpreting the '*' as a wildcard
+
+
+def DetermineAutoPriority(anames):
+ """
+ Given a list of atom names (including wildcards), generate a number
+ indicating the priority the interaction between these atoms should have:
+ Scan through list of strings anames, looking for patterns of the form
+ *n
+ where n is an integer.
+ Make sure this pattern only appears once and return n to the caller.
+ (These patterns are used by MSI software when using "auto_equivalences"
+ to look up force field parameters for bonded interactions.
+ The higher the integer, the lower the priority.
+ For details, see "Forcefield based simulations" PDF, Cerius2, p 87)
+ Ordinary wildcards ('*' characters not followed by integers) have the
+ lowest possible priority. (Each time a '*' string appears in the
+ list of arguments, the priority value increases by HUGE_VAL.)
+ """
+
+ # This is terrible code.
+
+ n = -1.0
+ num_blank_wildcards = 0
+ for a in anames:
+ # Sometimes the first atom name contains the prefix 'auto'. Remove this
+ if a.find('auto') == 0:
+ a = a[4:]
+ if a[:1] == '*':
+ #if a[:1] == 'X':
+ if len(a) > 1:
+ if n == -1.0:
+ n = float(a[1:])
+ elif n != float(a[1:]):
+ # Make sure if present, the number appears only once in the list of atom names
+ raise InputError('Error: Inconsistent priority integers in the following interaction:\n'
+ ' ' + ' '.join(anames) + '\n')
+ else:
+ num_blank_wildcards += 1
+
+ # A "blank" wildcard (not followed by a number eg '*') has a very low priority
+ # Give it a high number, because this corresponds to low priority. Very confusing
+ # For details, see "Forcefield based simulations" PDF, Cerius2, p 87)
+ HUGE_VAL = 1.0e5
+ return n + num_blank_wildcards*HUGE_VAL
+
+
+
+
+#def DeterminePriority(is_auto,
+# anames,
+# version):
+# """
+# Determine the priority of an interaction from
+# 1) whether or not it is an "auto" interaction
+# 2) what is the force-field "version" (a number)
+# 3) what are the names of the atoms (for auto_equivalences only,
+# some atom "names" are wildcards followed by integers. use the integer)
+# """
+#
+# if is_auto:
+# n = DetermineAutoPriority(anames)
+# return (is_auto, n)
+# else:
+# return (is_auto, -version)
+
+
+def DetermineNumericPriority(is_auto,
+ anames,
+ version):
+ """
+ Determine the priority of an interaction from
+ 2) what is the force-field "version" (a number)
+ 3) what are the names of the atoms (for auto_equivalences only,
+ some atom "names" are wildcards followed by integers. use the integer)
+ """
+
+ if is_auto:
+ n = DetermineAutoPriority(anames)
+ return n # low priority integers <--> high priority ()
+ else:
+ return -float(version) # later version numbers <--> higher priority
+ # (multiplying by -1 compensates for this)
+ # Note: this means auto interactions always have
+ # lower priority because their numeric priority
+ # will be a positive number. Otherwise the
+ # numeric priority will be a negative number
+ # (...corresponding to a higher priority
+ # I don't like this complicated priority system
+ # but I didn't invent it. It's not my fault.)
+
+
+def IsAutoAtom(atom_name):
+ return atom_name[-1:] == '_'
+
+
+#def PossibleAutoAtom(atom_name):
+# """ Auto-equivalences are alternate atom names used in "auto"
+# interactions. (These are low priority interactions used as a
+# last resort when the interaction parameters could not be located
+# by any other means). Each atom is given an alternate name which
+# is used in this kind of interaction. These names typically end
+# '_' followed by an optional integer. Example "auto" atom names
+# are 'c3m_' and 'c=_3'. Unfortunately some ordinary atom names
+# also end in an integer preceeded by a _ character. But they
+# never end in a '_' character. Here we check for both."""
+#
+# i = atom_name.rfind('_')
+# if (i == -1) or str.isdigit(atom_name[i:]):
+# return True
+# return False
+
+
+
+def IsAutoInteraction(interaction_name):
+ return interaction_name.find('auto') == 0
+
+
+#def IsAutoInteraction(interaction_name):
+# anames = ExtractAtomNames(interaction_name)
+# for a in anames:
+# if IsAutoAtom(a):
+# return True
+# if not PossibleAutoAtom(a):
+# return False
+# return True
+
+
+
+
+def EncodeInteractionName(anames,
+ is_auto = False):
+ if is_auto == False:
+ is_auto = False
+ # Is the line containing anames from an "_auto" section of
+ # the FRC file? (I am trying to infer this from whether or
+ # not any of the atom names are followed by the '_' character.)
+ for s in anames:
+ if IsAutoAtom(s):
+ is_auto = True
+ if is_auto:
+ priority = DetermineAutoPriority(anames)
+ # (If an atom name is a wildcard '*' followed by
+ # an integer, DetermineAutoPriority() will return
+ # that integer. Otherwise it will return '')
+ #return str(priority)+'auto'+','.join(anames)
+ return 'auto'+','.join(anames)
+
+ return ','.join(anames)
+
+
+
+def ExtractANames(interaction_name):
+ if IsAutoInteraction(interaction_name):
+ return interaction_name[4:].split(',')
+ return interaction_name.split(',')
+
+
+
+def OOPImproperNameSort(aorig):
+ assert(len(aorig) == 4)
+ atom_names = map(EncodeAName, aorig)
+ if atom_names[0] < atom_names[3]:
+ return (atom_names, [0,1,2,3])
+ else:
+ return ([atom_names[3],
+ atom_names[1],
+ atom_names[2],
+ atom_names[0]],
+ [3,1,2,0])
+
+
+def Class2ImproperNameSort(aorig):
+ """
+ This function takes a list of 4 strings as an argument representing 4 atom
+ names for atoms participating in an "improper" ("wilson-out-of-plane")
+ interaction. This function assumes the second atom is the central ("hub")
+ atom in the interaction, and it sorts the remaining atoms names.
+ This function also replaces any occurence of \"*\" with \"X\".
+ The new list is returned to the caller, along with the permutation.
+ """
+ assert(len(aorig) == 4)
+ atom_names = [a for a in map(EncodeAName, aorig)]
+ z = [x for x in zip([atom_names[0], atom_names[2], atom_names[3]],
+ [0,2,3])]
+ z.sort()
+ l = [z[0][0], atom_names[1], z[1][0], z[2][0]]
+ p = [z[0][1], 1, z[1][1], z[2][1]]
+ return (l, p)
+
+
+
+def Parity(p):
+ """ compute the parity of a permutation
+ (credit: "Weeble")
+ """
+ permutation = list(p)
+ length = len(permutation)
+ elements_seen = [False] * length
+ cycles = 0
+ for index, already_seen in enumerate(elements_seen):
+ if already_seen:
+ continue
+ cycles += 1
+ current = index
+ while not elements_seen[current]:
+ elements_seen[current] = True
+ current = permutation[current]
+ return (length-cycles) % 2 == 0
+
+
+
+def ImCrossTermID(atom_names):
+ """
+ # From a list of 4 atom names, corresponding two a pair
+ # of angles between atoms# 3,2,1 and 3,2,4,
+ # and replaces the list of atoms with a canonical tuple
+ # which eliminates order ambiguity.
+ # If you swap the first and last atom (#1 and #4), then
+ # the -pair- of angles is the same. Hence if atom #1
+ # has a name which is lexicographically less than atom #4,
+ # swap atoms 1 and 4.
+ """
+ if atom_names[0] <= atom_names[3]:
+ return (atom_names[0]+','+atom_names[1]+','+
+ atom_names[2]+','+atom_names[3])
+ else:
+ return (atom_names[3]+','+atom_names[1]+','+
+ atom_names[2]+','+atom_names[0])
+
+
+
+
+def AtomsMatchPattern(anames, pattern):
+ """
+ Check whether the list of atom names "anames" matches "pattern"
+ (Both arguments are lists of strings, but some of the strings
+ in pattern may contain wildcard characters followed by
+ "priority" numbers. Matches with lower priority numbers are
+ given preference whenever multiple distinct matches are found.
+ (Note: This function does not check patterns in reverse order.)
+ """
+ #sys.stderr.write('DEBUG: checking whether '+str(anames)+' matches '+str(pattern)+'\n')
+ assert(len(anames) == len(pattern))
+ matched = True
+ for d in range(0, len(pattern)):
+ if (pattern[d] == anames[d]) or (pattern[d][0] == '*'):
+ if pattern[d][0] == '*':
+ priority = int(pattern[d][1:])
+ else:
+ priority = 0
+ else:
+ matched = False
+ if matched:
+ #sys.stderr.write('DEBUG: '+str(anames)+' matches '+str(pattern)+'\n')
+ return priority
+ else:
+ return None
+
+
+def LookupBondLength(a1, a2,
+ atom2equiv_bond,
+ bond2r0,
+ atom2auto_bond,
+ bond2r0_auto):
+ """
+ Try to find bond parameters between atoms whose original
+ atom names (without equivalences) are a1 and a2.
+ Then return both the equilibrium bond length for that bond,
+ as well as the equivalent atom names used to lookup that bond.
+ (These could be stored in either atom2equiv_bond or atom2auto_bond.)
+ If a match was not found, return None.
+ """
+ return_val = None
+ anames = (atom2equiv_bond[a1], atom2equiv_bond[a2])
+ bond_name = EncodeInteractionName(SortByEnds(anames))
+ if bond_name in bond2r0:
+ return_val = (bond2r0[bond_name],
+ [anames[0], anames[1]],
+ False)
+ # If no bond between these atoms is defined,
+ # check the bonds in the _auto section(s)
+ # This is a lot messier.
+ elif ((a1 in atom2auto_bond) and (a2 in atom2auto_bond)):
+ anames = [atom2auto_bond[a1], atom2auto_bond[a2]]
+ # Because _auto interactions can contain wildcards,
+ # there can be multiple entries in bond2r0_auto[]
+ # for the same list of atom names, and we have to
+ # consider all of them, and pick the one with the
+ # most priority (ie. whose priority number is lowest).
+ # (Note: The MSI file format uses low priority numbers
+ # to indicate high priority. Somewhat confusing.
+ # For details, see "Forcefield based simulations" PDF, Cerius2, p 87)
+ HUGE_VAL = 2000000000
+ best_priority = HUGE_VAL
+ pattern = ['','']
+ for (pattern[0],pattern[1]), r0 in bond2r0_auto.items():
+ priority = AtomsMatchPattern(anames, pattern)
+ if (priority != None) and (priority < best_priority):
+ best_priority = priority
+ return_val = (r0, anames, True)
+ # try again with the atom type names in reverse order
+ priority = AtomsMatchPattern([anames[1],anames[0]], pattern)
+ if ((priority != None) and
+ (priority < best_priority)): #(note: low priority numbers = high priority)
+ best_priority = priority
+ return_val = (r0, anames, True)
+ #if return_val != None:
+ # sys.stderr.write('DEBUG: For atoms '+str((a1,a2))+' ... bond_length, batom_names = '+str(return_val)+'\n')
+ return return_val
+
+
+
+
+
+
+
+
+def LookupBondAngle(a1, a2, a3,
+ atom2equiv_angle,
+ angle2theta0_or,
+ atom2auto_angle,
+ angle2theta0_auto_or):
+ """
+ Try to find angle parameters between atoms whose original atom
+ names (without equivalences) are a1, a2, and a3. Then return
+ both the equilibrium rest angle for that 3body interaction
+ as well as the equivalent atom names used to look it up. (These
+ could be stored in either atom2equiv_angle or atom2auto_angle.)
+ If a match was not found, return None.
+ """
+ return_val = None
+ anames = (atom2equiv_angle[a1], atom2equiv_angle[a2], atom2equiv_angle[a3])
+ angle_name = EncodeInteractionName(SortByEnds(anames))
+ if angle_name in angle2theta0_or:
+ return_val = (angle2theta0_or[angle_name],
+ [anames[0], anames[1], anames[2]],
+ False)
+
+ # If no angle between these atoms is defined,
+ # check the angles in the _auto section(s)
+ # This is a lot messier.
+ elif ((a1 in atom2auto_angle[0]) and
+ (a2 in atom2auto_angle[1]) and
+ (a3 in atom2auto_angle[2])):
+
+ anames = [atom2auto_angle[0][a1],
+ atom2auto_angle[1][a2],
+ atom2auto_angle[2][a3]]
+ #sys.stderr.write('DEBUG: LookupBondAngle(): a1,a2,a3=('+
+ # a1+','+a2+','+a3+'), anames='+str(anames)+'\n')
+
+ # Because _auto interactions can contain wildcards,
+ # there can be multiple entries in angle2theta0_auto_or[]
+ # for the same list of atom names, and we have to
+ # consider all of them, and pick the one with the
+ # most priority (ie. whose priority number is lowest).
+ # (Note: The MSI file format uses low priority numbers
+ # to indicate high priority. Somewhat confusing.)
+ HUGE_VAL = 2000000000
+ best_priority = HUGE_VAL # (ie. low priority)
+ pattern = ['','','']
+ for (pattern[0],pattern[1],pattern[2]), theta0 in angle2theta0_auto_or.items():
+ priority = AtomsMatchPattern(anames, pattern)
+ if ((priority != None) and
+ (priority < best_priority)): #(note: low priority numbers = high priority)
+ best_priority = priority
+ return_val = (theta0, anames, True)
+ # try again with the atom type names in reverse order
+ priority = AtomsMatchPattern([anames[2],anames[1],anames[0]], pattern)
+ if (priority != None) and (priority < best_priority):
+ best_priority = priority
+ return_val = (theta0, anames, True)
+ #if return_val != None:
+ # sys.stderr.write('DEBUG: For atoms '+str((a1,a2,a3))+' ... rest_angle, anames = '+str(return_val)+'\n')
+ return return_val
+
+
+
+
+
+
+
+
+def Equivalences2ffids(lines_equivalences,
+ atom_types,
+ atom2equiv_pair,
+ atom2equiv_bond,
+ atom2equiv_angle,
+ atom2equiv_dihedral,
+ atom2equiv_improper):
+ """
+ This function reads a list of lines containing "equivalences" and
+ "auto_equivalences" from an MSI-formatted .FRC file.
+ Then, for each atom type, it generates a long string which includes the
+ original atom type name as well as all of the equivalences it belongs to.
+ Later on, when it is time to generate angles, dihedrals, or impropers,
+ moltemplate will search for patterns contained in these strings to decide
+ which type of interaction to generate.
+ This function returns a dictionary that converts the original atom type name
+ into these strings.
+ """
+ for line in lines_equivalences:
+ #tokens = SplitQuotedString(line.strip(),
+ # comment_char='!>')
+
+ # skip past both '!' and '>' characters
+ ic1 = line.find('!')
+ ic = ic1
+ ic2 = line.find('>')
+ if ic2 != -1 and ic2 < ic1:
+ ic = ic2
+ if ic != -1:
+ line = line[:ic]
+ else:
+ line = line.rstrip('\n')
+ tokens = line.strip().split()
+ #sys.stderr.write('DEBUG Equivalences2ffids():\n'
+ # ' tokens = '+str(tokens)+'\n')
+ atype = EncodeAName(tokens[2])
+ atom2equiv_pair[atype] = EncodeAName(tokens[3])
+ atom2equiv_bond[atype] = EncodeAName(tokens[4])
+ atom2equiv_angle[atype] = EncodeAName(tokens[5])
+ atom2equiv_dihedral[atype] = EncodeAName(tokens[6])
+ atom2equiv_improper[atype] = EncodeAName(tokens[7])
+
+ atom2ffid = OrderedDict()
+ for atom in atom_types:
+ atom2ffid[atom] = (atom +
+ ',p'+atom2equiv_pair.get(atom,'') +
+ ',b'+atom2equiv_bond.get(atom,'') +
+ ',a'+atom2equiv_angle.get(atom,'') +
+ ',d'+atom2equiv_dihedral.get(atom,'') +
+ ',i'+atom2equiv_improper.get(atom,''))
+ return atom2ffid
+
+
+
+
+
+
+def AutoEquivalences2ffids(lines_equivalences,
+ lines_auto_equivalences,
+ atom_types,
+ atom2equiv_pair,
+ atom2equiv_bond,
+ atom2equiv_angle,
+ atom2equiv_dihedral,
+ atom2equiv_improper,
+ atom2auto_pair,
+ atom2auto_bondincr,
+ atom2auto_bond,
+ atom2auto_angleend,
+ atom2auto_anglecenter,
+ atom2auto_dihedralend,
+ atom2auto_dihedralcenter,
+ atom2auto_improperend,
+ atom2auto_impropercenter):
+ """
+ This function is a variant of Equivalences2ffids() which also considers
+ "auto_equivalences".
+ This function returns a dictionary that converts the original atom type name
+ into a string that includes that atom's "equivalences",
+ as well as its "auto_equivalences".
+ moltemplate will search for patterns contained in these strings to decide
+ which type of interaction to generate.
+ """
+ Equivalences2ffids(lines_equivalences,
+ atom_types,
+ atom2equiv_pair,
+ atom2equiv_bond,
+ atom2equiv_angle,
+ atom2equiv_dihedral,
+ atom2equiv_improper)
+
+ # ------ The following lines are for processing "auto_equivalences" -----
+ #
+ # What is the difference between "equivalences" and "auto_equivalences"?
+ #
+ # equivalences:
+ # Here is an excerpt from the Discover manual describing "equivalences":
+ # "Chemically distinct atoms often differ in some, but not all,
+ # of their forcefield parameters. For example, the bond parameters
+ # for the C-C bonds in ethene and in benzene are quite different,
+ # but the nonbond parameters for the carbon atoms are essentially
+ # the same. Rather than duplicating the nonbond parameters in the
+ # forcefield parameter file, the Discover program uses atom type
+ # equivalences to simplify the problem. In the example, the phenyl
+ # carbon atom type is equivalent to the pure sp2 carbons of ethene
+ # insofar as the nonbond parameters are concerned. The Discover
+ # program recognizes five types of equivalences for each atom
+ # type: nonbond, bond, angle, torsion, and out-of-plane.
+ # Cross terms such as bond-bond terms have the same equivalences
+ # (insofar as atom types are concerned) as the diagonal term of
+ # the topology of all the atoms defining the internal coordinates.
+ # For the bond-bond term, this means that the atom type
+ # equivalences for angles would be used
+ #
+ # auto_equivalences:
+ # Are similar to equivalences, but apparently with lower priority.
+ # In addition, it seems that, when looking up some of the class2 terms
+ # in the interaction according to atom type using "auto_equivalences"
+ # a distinction is made between end atoms and central atoms.
+ # The parameters for these interactions are also stored in different
+ # tables in the .frc file, with different comments/tags.
+ # (for example, "cff91_auto" as opposed to "cff91")
+ # An excerpt from the Discover manual is somewhat vague:
+ # "A forcefield may include automatic parameters for use when
+ # better-quality explicit parameters are not defined for a
+ # particular bond, angle, torsion, or out-of-plane interaction.
+ # These parameters are intended as temporary patches, to allow
+ # you to begin calculations immediately."
+
+ for line in lines_auto_equivalences:
+ #tokens = SplitQuotedString(line.strip(),
+ # comment_char='!>')
+
+ # skip past both '!' and '>' characters
+ ic1 = line.find('!')
+ ic = ic1
+ ic2 = line.find('>')
+ if ic2 != -1 and ic2 < ic1:
+ ic = ic2
+ if ic != -1:
+ line = line[:ic]
+ else:
+ line = line.rstrip('\n')
+ tokens = line.strip().split()
+ #sys.stderr.write('DEBUG Equivalences2ffids():\n'
+ # ' tokens = '+str(tokens)+'\n')
+ atype = EncodeAName(tokens[2])
+ atom2auto_pair[atype] = EncodeAName(tokens[3])
+ atom2auto_bondincr[atype] = EncodeAName(tokens[4])
+ atom2auto_bond[atype] = EncodeAName(tokens[5])
+ atom2auto_angleend[atype] = EncodeAName(tokens[6])
+ atom2auto_anglecenter[atype] = EncodeAName(tokens[7])
+ atom2auto_dihedralend[atype] = EncodeAName(tokens[8])
+ atom2auto_dihedralcenter[atype] = EncodeAName(tokens[9])
+ atom2auto_improperend[atype] = EncodeAName(tokens[10])
+ atom2auto_impropercenter[atype] = EncodeAName(tokens[11])
+
+ atom2ffid = OrderedDict()
+ for atom in atom_types:
+ atom2ffid[atom] = (atom +
+ ',p'+atom2equiv_pair.get(atom,'') +
+ ',b'+atom2equiv_bond.get(atom,'') +
+ ',a'+atom2equiv_angle.get(atom,'') +
+ ',d'+atom2equiv_dihedral.get(atom,'') +
+ ',i'+atom2equiv_improper.get(atom,'') +
+ ',ap'+atom2auto_pair.get(atom,'') +
+ ',aq'+atom2auto_bondincr.get(atom,'') +
+ ',ab'+atom2auto_bond.get(atom,'') +
+ ',aae'+atom2auto_angleend.get(atom,'') +
+ ',aac'+atom2auto_anglecenter.get(atom,'') +
+ ',ade'+atom2auto_dihedralend.get(atom,'') +
+ ',adc'+atom2auto_dihedralcenter.get(atom,'') +
+ ',aie'+atom2auto_improperend.get(atom,'') +
+ ',aic'+atom2auto_impropercenter.get(atom,'') +
+ ''
+ )
+ return atom2ffid
+
+
+
+
+
+
+def main():
+ try:
+ sys.stderr.write(g_program_name + ", version " +
+ __version__ + ", " + __date__ + "\n")
+ if sys.version < '2.6':
+ raise InputError('Error: Using python ' + sys.version + '\n' +
+ ' Alas, your version of python is too old.\n'
+ ' You must upgrade to a newer version of python (2.6 or later).')
+
+ if sys.version < '2.7':
+ from ordereddict import OrderedDict
+ else:
+ from collections import OrderedDict
+
+ if sys.version > '3':
+ import io
+ else:
+ import cStringIO
+
+ # defaults:
+ ffname = 'BIOSYM_MSI_FORCE_FIELD'
+ type_subset = set([])
+ filename_in = ''
+ file_in = sys.stdin
+ #file_in = open('pcff_repaired.frc','r') #CONTINUEHERE
+ include_auto_equivalences = False
+ #pair_style_name = 'lj/class2/coul/long'
+ #pair_style_params = "10.0 10.0"
+ pair_style2docs = {}
+ pair_style2args = defaultdict(str)
+ pair_style2docs['lj/cut/coul/long'] = 'http://lammps.sandia.gov/doc/pair_lj.html'
+ pair_style2args['lj/cut/coul/long'] = '10.0'
+ pair_style2docs['lj/class2/coul/long'] = 'http://lammps.sandia.gov/doc/pair_class2.html'
+ pair_style2args['lj/class2/coul/long'] = '10.0'
+ pair_style2docs['lj/class2/coul/cut'] = 'http://lammps.sandia.gov/doc/pair_class2.html'
+ pair_style2args['lj/class2/coul/cut'] = '10.0'
+
+ bond_style2docs = {}
+ #bond_style2args = defaultdict(str)
+ bond_style2docs['harmonic'] = 'http://lammps.sandia.gov/doc/bond_harmonic.html'
+ bond_style2docs['class2'] = 'http://lammps.sandia.gov/doc/bond_class2.html'
+ bond_style2docs['morse'] = 'http://lammps.sandia.gov/doc/bond_morse.html'
+ bond_symmetry_subgraph = '' # default
+
+ angle_style2docs = {}
+ #angle_style2args = defaultdict(str)
+ angle_style2docs['harmonic'] = 'http://lammps.sandia.gov/doc/angle_harmonic.html'
+ angle_style2docs['class2'] = 'http://lammps.sandia.gov/doc/angle_class2.html'
+ angle_symmetry_subgraph = '' # default
+
+ dihedral_style2docs = {}
+ #dihedral_style2args = defaultdict(str)
+ dihedral_style2docs['charmm'] = 'http://lammps.sandia.gov/doc/dihedral_charmm.html'
+ dihedral_style2docs['class2'] = 'http://lammps.sandia.gov/doc/dihedral_class2.html'
+ dihedral_symmetry_subgraph = '' # default
+
+ improper_style2docs = {}
+ #improper_style2args = defaultdict(str)
+ improper_style2docs['cvff'] = 'http://lammps.sandia.gov/doc/improper_cvff.html'
+ improper_style2docs['class2'] = 'http://lammps.sandia.gov/doc/improper_class2.html'
+ improper_symmetry_subgraph = {} #'cenJsortIKL'
+
+ pair_mixing_style = 'sixthpower tail yes'
+
+ special_bonds_command = 'special_bonds lj/coul 0.0 0.0 1.0 dihedral yes'
+ # Thanks to Paul Saxe for is suggestions
+ # http://lammps.sandia.gov/threads/msg11270.html
+
+
+ kspace_style = 'kspace_style pppm 0.0001'
+ pair_styles_selected = set([])
+ #pair_style_link = 'http://lammps.sandia.gov/doc/pair_class2.html'
+ pair_style_args = {}
+ pair_cutoff = '10.0'
+ #pair_style_command = " pair_style hybrid " + \
+ # pair_style_name + " " + pair_style_args + "\n"
+ bond_styles_selected = set([])
+ #bond_style_link = bond_style2docs[bond_style_name]
+ #bond_style_args = ''
+ angle_styles_selected = set([])
+ #angle_style_link = angle_style2docs[angle_style_name]
+ #angle_style_args = ''
+ dihedral_styles_selected = set([])
+ #dihedral_style_link = dihedral_style2docs[dihedral_style_name]
+ #dihedral_style_args = ''
+ improper_styles_selected = set([])
+ #improper_style_link = improper_style2docs[improper_style_name]
+ #improper_style_args = ''
+ hbond_style_name = ''
+ hbond_style_link = ''
+ hbond_style_args = ''
+
+ lines_templates = []
+ lines_references = defaultdict(list)
+ lines_warnings = []
+
+
+ argv = [arg for arg in sys.argv]
+
+ i = 1
+
+ while i < len(argv):
+
+ #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
+
+ if argv[i] == '-atoms':
+ if i + 1 >= len(argv):
+ raise InputError('Error: the \"' + argv[i] + '\" argument should be followed by a quoted string\n'
+ ' which contains a space-delimited list of of a subset of atom types\n'
+ ' you want to use from the original force-field.\n'
+ ' Make sure you enclose the entire list in quotes.\n')
+ type_subset = set(argv[i + 1].strip('\"\'').strip().split())
+ del argv[i:i + 2]
+
+ elif argv[i] == '-name':
+ if i + 1 >= len(argv):
+ raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of the force-field\n')
+ ffname = argv[i + 1]
+ del argv[i:i + 2]
+
+ elif argv[i] in ('-file', '-in-file'):
+ if i + 1 >= len(argv):
+ raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of a force-field file\n')
+ filename_in = argv[i + 1]
+ try:
+ file_in = open(filename_in, 'r')
+ except IOError:
+ sys.stderr.write('Error: Unable to open file\n'
+ ' \"' + filename_in + '\"\n'
+ ' for reading.\n')
+ sys.exit(1)
+ del argv[i:i + 2]
+
+ elif argv[i] == '-pair-cutoff':
+ if i + 1 >= len(argv):
+ raise InputError('Error: ' + argv[i] + ' flag should be followed by a number'
+ ' (the distance cutoff for non-bonded (pair) interactions)\n')
+ pair_style_cutoff = argv[i+1]
+ del argv[i:i + 2]
+
+ elif argv[i] == '-pair-style':
+ if i + 1 >= len(argv):
+ raise InputError('Error: ' + argv[i] + ' flag should be followed by either \"lj/class2/coul/cut\" or \"lj/class2/coul/long\"\n')
+ pair_style_list = argv[i + 1].split(',')
+ for pair_style in pair_style_list:
+ if pair_style == '9-6':
+ pair_style = 'lj/class2/coul/long'
+ elif pair_style in ('12-6', 'lj', 'LJ'):
+ pair_style = 'lj/cut/coul/long'
+
+ if pair_style.find('lj/class2/coul/long') == 0:
+ kspace_style = 'kspace_style pppm 0.0001'
+ elif pair_style.find('lj/cut/coul/long') == 0:
+ kspace_style = 'kspace_style pppm 0.0001'
+ elif pair_style.find('lj/class2/coul/cut') == 0:
+ pass
+ #kspace_style = ''
+ elif pair_style.find('lj/cut') == 0:
+ pass
+ #kspace_style = ''
+ else:
+ raise InputError('Error: ' + argv[i] + ' ' + pair_style + ' not supported.\n'
+ ' The following pair_styles are supported:\n'
+ ' lj/class2/coul/cut\n'
+ ' lj/class2/coul/long\n'
+ ' lj/cut\n'
+ ' lj/cut/coul/long\n')
+ pair_styles_selected.add(pair_style)
+
+ del argv[i:i + 2]
+
+ elif argv[i] == '-bond-style':
+ if i + 1 >= len(argv):
+ raise InputError('Error: ' + argv[i] + ' flag should be followed by\n'
+ ' a compatible bond_style.\n')
+ bond_styles = argv[i + 1].split(',')
+ for bond_style in bond_styles:
+ bond_styles_selected.add(bond_style)
+ #bond_style2args[bond_style] = argv[i + 1].split()[1:]
+ #if bond_style_name.find('harmonic') == 0:
+ # pass
+ # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_harmonic.html'
+ #elif bond_style_name.find('morse') == 0:
+ # pass
+ # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_morse.html'
+ #elif bond_style_name.find('class2') == 0:
+ # pass
+ # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_class2.html'
+ #else:
+ # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n'
+ # ' \"harmonic\", \"class2\", or \"morse\".\n')
+ del argv[i:i + 2]
+
+ elif argv[i] == '-angle-style':
+ if i + 1 >= len(argv):
+ raise InputError('Error: ' + argv[i] + ' flag should be followed by\n'
+ ' a compatible angle_style.\n')
+ angle_styles = argv[i + 1].split(',')
+ for angle_style in angle_styles:
+ angle_styles_selected.add(angle_style)
+ #if angle_style_name.find('harmonic') == 0:
+ # pass
+ # #angle_style_link = 'http://lammps.sandia.gov/doc/angle_harmonic.html'
+ #elif angle_style_name.find('class2') == 0:
+ # pass
+ # #angle_style_link = 'http://lammps.sandia.gov/doc/angle_class2.html'
+ #else:
+ # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n'
+ # ' \"harmonic\" or \"class2\"\n')
+ del argv[i:i + 2]
+
+ elif argv[i] == '-dihedral-style':
+ if i + 1 >= len(argv):
+ raise InputError('Error: ' + argv[i] + ' flag should be followed by\n'
+ ' a compatible dihedral_style.\n')
+ dihedral_styles = argv[i + 1].split(',')
+ for dihedral_style in dihedral_styles:
+ dihedral_styles_selected.add(dihedral_style)
+ #if dihedral_style_name.find('charmm') == 0:
+ # pass
+ # #dihedral_style_link = 'http://lammps.sandia.gov/doc/dihedral_charmm.html'
+ #elif dihedral_style_name.find('class2') == 0:
+ # pass
+ # #dihedral_style_link = 'http://lammps.sandia.gov/doc/dihedral_class2.html'
+ #else:
+ # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n'
+ # ' \"harmonic\" or \"class2\"\n')
+ del argv[i:i + 2]
+
+ elif argv[i] == '-improper-style':
+ if i + 1 >= len(argv):
+ raise InputError('Error: ' + argv[i] + ' flag should be followed by\n'
+ ' a compatible impropoer_style.\n')
+ improper_styles = argv[i + 1].split(',')
+ for improper_style in improper_styles:
+ improper_styles_selected.add(improper_style)
+ #if impropoer_style_name.find('harmonic') == 0:
+ # pass
+ # #impropoer_style_link = 'http://lammps.sandia.gov/doc/impropoer_harmonic.html'
+ #elif impropoer_style_name.find('class2') == 0:
+ # pass
+ # #impropoer_style_link = 'http://lammps.sandia.gov/doc/impropoer_class2.html'
+ #else:
+ # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n'
+ # ' \"harmonic\" or \"class2\"\n')
+ del argv[i:i + 2]
+
+ elif argv[i] == '-hbond-style':
+ if i + 1 >= len(argv):
+ raise InputError('Error: ' + argv[i] + ' ' + hbond_style_name + '\n'
+ ' should be followed by a compatible pair_style.\n')
+ hbond_style_name = argv[i + 1]
+ hbond_style_link = 'http://lammps.sandia.gov/doc/pair_hbond_dreiding.html'
+ if hbond_style_name.find('none') == 0:
+ hbond_style_name = ''
+ hbond_style_args = ''
+ elif hbond_style_name.find('hbond/dreiding/lj') == 0:
+ n = len('hbond/dreiding/lj')
+ hbond_style_args = hbond_style_name[n+1:]
+ hbond_style_name = hbond_style_name[:n]
+ elif hbond_style_name.find('hbond/dreiding/morse') == 0:
+ n = len('hbond/dreiding/morse')
+ hbond_style_args = hbond_style_name[n+1:]
+ hbond_style_name = hbond_style_name[:n]
+ else:
+ raise InputError('Error: ' + argv[i] + ' flag should be followed by either\n'
+ ' \"hbond/dreiding/lj\" or \"hbond/dreiding/morse"\n')
+ del argv[i:i + 2]
+
+ elif argv[i] in ('-url', '-in-url'):
+ import urllib2
+ if i + 1 >= len(argv):
+ raise InputError('Error: ' + argv[i] + ' flag should be followed by a URL pointing to\n'
+ ' a file containing force-field information in msi/frc format.\n')
+ url = argv[i + 1]
+ try:
+ request = urllib2.Request(url)
+ file_in = urllib2.urlopen(request)
+ except urllib2.URLError:
+ sys.stdout.write("Error: Unable to open link:\n" + url + "\n")
+ sys.exit(1)
+ del argv[i:i + 2]
+
+ elif argv[i] == '-auto':
+ include_auto_equivalences = True
+ del argv[i:i + 1]
+
+ elif argv[i] in ('-help', '--help', '-?', '--?'):
+ sys.stderr.write(doc_msg)
+ sys.exit(0)
+ del argv[i:i + 1]
+
+ else:
+ i += 1
+
+ if len(argv) != 1:
+ raise InputError('Error: Unrecongized arguments: ' + ' '.join(argv[1:]) +
+ '\n\n' + doc_msg)
+
+ # Default styles:
+ if len(bond_styles_selected) == 0:
+ bond_styles_selected.add('class2')
+ if len(angle_styles_selected) == 0:
+ angle_styles_selected.add('class2')
+ if len(dihedral_styles_selected) == 0:
+ dihedral_styles_selected.add('class2')
+ if len(improper_styles_selected) == 0:
+ improper_styles_selected.add('class2')
+ if len(pair_styles_selected) == 0:
+ pair_styles_selected.add('lj/class2/coul/long')
+
+ #sys.stderr.write("Reading parameter file...\n")
+
+ lines = file_in.readlines()
+ atom2charge = OrderedDict() # lookup charge from atom type
+ atom2mass = OrderedDict() # lookup mass from atom type
+ # equivalences lookup
+ atom2ffid = OrderedDict() # lookup "force-field-ID" a string containing
+ # equivalences to lookup bonded interactions
+ atom2equiv_pair = OrderedDict() # lookup the equivalent symbol used for
+ # looking up pair interactions
+ atom2equiv_bond = OrderedDict()
+ atom2equiv_angle = OrderedDict()
+ atom2equiv_dihedral = OrderedDict()
+ atom2equiv_improper = OrderedDict()
+ # inverse equivalences lookup
+ equiv_pair2atom = defaultdict(set)
+ equiv_bond2atom = defaultdict(set)
+ equiv_angle2atom = defaultdict(set)
+ equiv_dihedral2atom = defaultdict(set)
+ equiv_improper2atom = defaultdict(set)
+
+ # auto equivalences lookup
+ atom2auto_pair = OrderedDict()
+ atom2auto_bondincr = OrderedDict()
+ atom2auto_bond = OrderedDict()
+ atom2auto_angleend = OrderedDict()
+ atom2auto_anglecenter = OrderedDict()
+ atom2auto_dihedralend = OrderedDict()
+ atom2auto_dihedralcenter = OrderedDict()
+ atom2auto_improperend = OrderedDict()
+ atom2auto_impropercenter = OrderedDict()
+ # inverse auto equivalences lookup
+ auto_pair2atom = defaultdict(set)
+ auto_bondincr2atom = defaultdict(set)
+ auto_bond2atom = defaultdict(set)
+ auto_angleend2atom = defaultdict(set)
+ auto_anglecenter2atom = defaultdict(set)
+ auto_dihedralend2atom = defaultdict(set)
+ auto_dihedralcenter2atom = defaultdict(set)
+ auto_improperend2atom = defaultdict(set)
+ auto_impropercenter2atom = defaultdict(set)
+
+
+ atom2element = OrderedDict() # Optional:
+ # which element (eg 'C', 'O') ? (Note this
+ # is different from atom type: 'C1', 'Oh')
+ atom2numbonds = OrderedDict() # Optional: how many bonds emanate from
+ atom2descr = OrderedDict() # Optional: a brief description
+ atom2ver = OrderedDict() # atoms introduced in different versions of ff
+ atom2ref = OrderedDict() # reference to paper where atom introduced
+ lines_equivalences = [] # equivalences for force-field lookup
+ lines_auto_equivalences = [] # auto_equivalences have lower priority
+
+ pair2params = OrderedDict()
+ pair2style = OrderedDict()
+ pair_styles = set([])
+ pair2ver = OrderedDict()
+ pair2ref = OrderedDict()
+
+ bond2chargepair = OrderedDict() # a.k.a "bond increments"
+ charge_pair_priority = OrderedDict() # priority in case multiple entries
+ # exist for the same pair of atoms
+ charge_pair_ver = OrderedDict() # which version of the force field?
+ charge_pair_ref = OrderedDict() # paper introducing this chargepair
+
+ bond2params = OrderedDict() # store a tuple with the 2-body bond
+ # interaction type, and its parameters
+ # for every type of bond
+ bond2priority = OrderedDict() # What is the priority of this interaction?
+ bond2style = OrderedDict() # What LAMMPS bond style (formula)
+ # is used for a given interaction?
+ bond_styles = set([]) # Contains all bond styles used.
+ bond2ver = OrderedDict()
+ bond2ref = OrderedDict()
+ bond2r0 = OrderedDict()
+ bond2r0_auto = OrderedDict()
+
+ angle2params = OrderedDict() # store a tuple with the 3-body angle
+ # interaction type, and its parameters
+ # for every type of angle
+
+ angle2params_or = OrderedDict()
+ # http://lammps.sandia.gov/doc/angle_class2.html
+ #angle2class2_a = OrderedDict() # params for the "a" class2 terms
+ angle2class2_bb = OrderedDict() # params for the "bb" class2 terms
+ angle2class2_bb_or = OrderedDict()
+ angle2class2_ba = OrderedDict() # params for the "ba" class2 terms
+ angle2class2_ba_or = OrderedDict()
+ angle2priority = OrderedDict() # What is the priority of this interaction?
+ angle2priority_or = OrderedDict()
+ angle_is_secondary_or = OrderedDict()
+ angle2style = OrderedDict() # What LAMMPS angle style (formula)
+ # is used for a given interaction?
+ angle2style_or = OrderedDict()
+ angle_styles = set([]) # Contains all angle styles used.
+ angle2ref = OrderedDict()
+ angle2ver = OrderedDict()
+ angle2ref_or = OrderedDict()
+ angle2ver_or = OrderedDict()
+ angle2ver_bb = OrderedDict()
+ angle2ver_bb_or = OrderedDict()
+ angle2ref_bb = OrderedDict()
+ angle2ref_bb_or = OrderedDict()
+ angle2ver_ba = OrderedDict()
+ angle2ver_ba_or = OrderedDict()
+ angle2ref_ba = OrderedDict()
+ angle2ref_ba_or = OrderedDict()
+ angle2theta0_or = OrderedDict()
+ angle2theta0_auto_or = OrderedDict()
+
+ # http://lammps.sandia.gov/doc/dihedral_class2.html
+ dihedral2params = OrderedDict() # store a tuple with the 4-body dihedral
+ # interaction type, and its parameters
+ # for every type of dihedral
+ dihedral2params_or = OrderedDict()
+ #dihedral2class2_d = OrderedDict() # params for the "d" class2 term
+ dihedral2class2_mbt = OrderedDict() # params for the "mbt" class2 term
+ dihedral2class2_mbt_or = OrderedDict()
+ dihedral2class2_ebt = OrderedDict() # params for the "ebt" class2 term
+ dihedral2class2_ebt_or = OrderedDict()
+ #dihedral2sym_ebt = OrderedDict()
+ dihedral2class2_at = OrderedDict() # params for the "at" class2 term
+ dihedral2class2_at_or = OrderedDict()
+ #dihedral2sym_at = OrderedDict()
+ dihedral2class2_aat = OrderedDict() # params for the "aat" class2 term
+ dihedral2class2_aat_or = OrderedDict()
+ #dihedral2sym_aat = OrderedDict()
+ dihedral2class2_bb13 = OrderedDict() # params for the "bb13" class2 term
+ dihedral2class2_bb13_or = OrderedDict()
+ #dihedral2sym_bb13 = OrderedDict()
+ dihedral2priority = OrderedDict() # What is the priority of this interaction?
+ dihedral2priority_or = OrderedDict()
+ dihedral_is_secondary_or = OrderedDict()
+ dihedral2style = OrderedDict() # What LAMMPS dihedral style (formula)
+ # is used for a given interaction?
+ dihedral2style_or = OrderedDict()
+ dihedral_styles = set([]) # Contains all dihedral styles used.
+ dihedral2ref = OrderedDict()
+ dihedral2ver = OrderedDict()
+ dihedral2ver_or = OrderedDict()
+ dihedral2ref_or = OrderedDict()
+ dihedral2ver_mbt = OrderedDict()
+ dihedral2ver_mbt_or = OrderedDict()
+ dihedral2ref_mbt = OrderedDict()
+ dihedral2ref_mbt_or = OrderedDict()
+ dihedral2ver_ebt = OrderedDict()
+ dihedral2ver_ebt_or = OrderedDict()
+ dihedral2ref_ebt = OrderedDict()
+ dihedral2ref_ebt_or = OrderedDict()
+ dihedral2ver_at = OrderedDict()
+ dihedral2ver_at_or = OrderedDict()
+ dihedral2ref_at = OrderedDict()
+ dihedral2ref_at_or = OrderedDict()
+ dihedral2ver_aat = OrderedDict()
+ dihedral2ver_aat_or = OrderedDict()
+ dihedral2ref_aat = OrderedDict()
+ dihedral2ref_aat_or = OrderedDict()
+ dihedral2ver_bb13 = OrderedDict()
+ dihedral2ver_bb13_or = OrderedDict()
+ dihedral2ref_bb13 = OrderedDict()
+ dihedral2ref_bb13_or = OrderedDict()
+
+
+ # http://lammps.sandia.gov/doc/improper_class2.html
+ improper2params = OrderedDict() # store a tuple with the 4-body improper
+ # interaction type, and its parameters
+ # for every type of imporpoer
+ improper2params_or = OrderedDict()
+ improper2class2_aa = OrderedDict() # params for the "aa" class2 term
+ improper2class2_aa_or = OrderedDict()
+
+ improper2cross = defaultdict(dict)
+ # improper2cross[imp_name][atoms] stores the
+ # coefficient (K) for the angle-angle ("aa")
+ # improper interactions between a pair of
+ # neighboring 3-body angles (in the .FRC file).
+ # "imp_name" is the name of the improper interaction
+ # (which is a concatination of the central atom and
+ # the 3 surrounding leaf atoms (which are sorted))
+ # "atoms" indicates, for that K value, the list of
+ # leaf atoms for that K value as they appear in the
+ # corresponding line of the .frc file (however the
+ # and last atom names are swapped if the first
+ # atom name is lexicographically > the last, to
+ # eliminate redundancy and ambiguity.)
+
+ improper2sym = defaultdict(set)
+ # improper2sym[imp_name] indicates which subset of
+ # leaf atoms (from 0 to 2) are equivalent and can
+ # tolerate having their order rearranged without
+ # effecting the energy. Later on this will be used
+ # to reduce the number of improper interactions that
+ # will be generated by moltemplate.
+
+ improper2priority = OrderedDict() # What is the priority of this interaction?
+ improper2priority_or = OrderedDict()
+ improper_is_secondary_or = OrderedDict()
+ improper2style = OrderedDict() # What LAMMPS improper style (formula)
+ # is used for a given interaction?
+ improper2style_or = OrderedDict()
+ improper_styles = set([]) # Contains all improper styles used.
+ improper2ver = OrderedDict()
+ improper2ver_or = OrderedDict()
+ improper2ref = OrderedDict()
+ improper2ref_or = OrderedDict()
+ improper2ver_aa = OrderedDict()
+ improper2ver_aa_or = OrderedDict()
+ improper2ref_aa = OrderedDict()
+ improper2ref_aa_or = OrderedDict()
+
+
+ # Warn users if force field contains terms which cannot yet
+ # be simulated with LAMMPS (as of 2017-10-13)
+ display_OOP_OOP_warning = False
+ display_torsion_torsion_1_warning = False
+
+
+ """
+ --- these next few lines of code appear to be unnecessary.
+ --- I'll probably delete this code in a later version
+ hbond2params = OrderedDict() # lookup hbond parameters and atom types
+ hbond2donors = OrderedDict() # according to the identifier in the 2nd
+ hbond2acceptors = OrderedDict() # column of the "#hbond_definition"
+ hbond2hydrogens = OrderedDict() # section of an .frc file.
+ """
+
+ allowed_section_names = set(['#define',
+ # sections used in all MSI force-fields
+ '#atom_types',
+ '#equivalence',
+ '#auto_equivalence',
+ '#nonbond(9-6)',
+ '#nonbond(12-6)',
+ '#quadratic_bond',
+ '#quartic_bond',
+ '#morse_bond',
+ '#quadratic_angle',
+ '#quartic_angle',
+ '#bond-bond',
+ '#bond-angle',
+ '#torsion_1',
+ '#torsion_3',
+ '#middle_bond-torsion_3',
+ '#end_bond-torsion_3',
+ '#angle-torsion_3',
+ '#angle-angle-torsion_1',#(class2 dihedral)
+ '#bond-bond_1_3', #(a class2 dihedral term)
+ '#out_of_plane',
+ '#wilson_out_of_plane',
+ '#angle-angle', #(a class2 improper term)
+ '#out_of_plane-out_of_plane', # UNSUPPORTED
+ '#torsion-torsion_1', # UNSUPPORTED
+ '#bond_increments',
+ '#hbond_definition', # irrelevant?
+ '#templates',
+ '#reference',
+ '#end'
+ ])
+
+ icol_type = icol_mass = icol_elem = icol_nbonds = icol_comment = icol_ver = icol_ref = -1
+
+ section_name = ''
+ section_is_auto = False
+
+ sys.stderr.write("parsing file pass1: look for atom types and equivalences...")
+
+ for iline in range(0, len(lines)):
+ line = lines[iline]
+ sys.stderr.write('line=\"' + line.strip() + '\"\n')
+ tokens = SplitQuotedString(line.strip(),
+ quotes='',
+ comment_char='>')
+ #sys.stderr.write('tokens = ' + str(tokens) + '\n')
+ if line.lstrip().find('!') == 0 and tokens[0] != '!Ver':
+ continue
+ if line.lstrip(' ').find('#') == 0:
+ #sys.stderr.write('allowed_section_names = ' +
+ # str(allowed_section_names) + '\n')
+ if tokens[0] in allowed_section_names:
+ section_name = tokens[0]
+ section_is_auto = tokens[-1].endswith('_auto')
+ tokens_after_section_name = tokens[1:]
+ sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n')
+ continue
+ elif not tokens[0] in ('#version',
+ '#define'):
+ raise InputError('Error: Line# '+str(iline) +'\n'
+ ' Unrecognized section name:\n'
+ ' \"' + tokens[0] + '\"\n')
+ elif (len(tokens) == 8) and (section_name == '#equivalence'):
+ if line.lstrip().find('!') == 0:
+ continue
+ lines_equivalences.append(line)
+ elif (len(tokens) == 12) and (section_name == '#auto_equivalence'):
+ if line.lstrip().find('!') == 0:
+ continue
+ lines_auto_equivalences.append(line)
+ elif (len(tokens) > 0) and (section_name == '#atom_types'):
+ # Different FRC files put this information in different
+ # columns. Column order is stored in the !Ver comment line:
+ if line.lstrip().find('!Ver') == 0:
+ tokens = line.strip().split()
+ for i in range(0, len(tokens)):
+ if tokens[i].lower() == 'type':
+ icol_type = i
+ elif tokens[i].lower() == 'mass':
+ icol_mass = i
+ elif tokens[i].lower() == 'element':
+ icol_elem = i
+ elif tokens[i].lower() == 'connections':
+ icol_nbonds = i
+ elif tokens[i].lower() == 'comment':
+ icol_comment = i
+ elif tokens[i].lower() == '!ver': #(version of ff)
+ icol_ver = i
+ elif tokens[i].lower() == 'ref':
+ icol_ref = i
+ assert(icol_ver == 0)
+
+ if -1 in (icol_type, icol_mass):
+ raise InputError('Error: Invalid #atom_types section.\n'
+ ' The meaning of each column cannot be determined.\n'
+ ' This file needs a valid "!Ver..." comment.\n')
+ if icol_comment == -1:
+ icol_comment = max(icol_type, icol_mass,
+ icol_elem, icol_nbonds) + 1
+
+ sys.stderr.write('icol_ver = '+str(icol_ver)+'\n')
+ sys.stderr.write('icol_ref = '+str(icol_ref)+'\n')
+ sys.stderr.write('icol_mass = '+str(icol_mass)+'\n')
+ sys.stderr.write('icol_nelem = '+str(icol_elem)+'\n')
+ sys.stderr.write('icol_nbonds = '+str(icol_nbonds)+'\n')
+ sys.stderr.write('icol_comment = '+str(icol_comment)+'\n')
+ continue
+
+ tokens = map(RemoveOuterQuotes,
+ NSplitQuotedString(line.strip(),
+ icol_comment+1,
+ quotes='',
+ comment_char='>'))
+ tokens = list(tokens)
+
+ if (len(tokens) > 4):
+ if ((len(type_subset) == 0) or (tokens[1] in type_subset)):
+ aname = EncodeAName(tokens[icol_type])
+ atom2mass[aname] = str(max(float(tokens[icol_mass]), 1.0e-06))
+ # Some atoms in cvff.prm have zero mass. Unfortunately this
+ # causes LAMMPS to crash, even if these atoms are never used,
+ # so I give the mass a non-zero value instead.
+
+ if icol_elem != -1:
+ atom2element[aname] = tokens[icol_elem]
+ if icol_nbonds != -1:
+ atom2numbonds[aname] = int(tokens[icol_nbonds])
+ atom2descr[aname] = tokens[icol_comment]
+ atom2ver[aname] = tokens[icol_ver]
+ atom2ref[aname] = tokens[icol_ref]
+
+ elif len(tokens) > 0:
+ raise InputError('Error: Invalid atom line: (line#'+str(iline)+')\n' +
+ '\"'+line.strip()+'\"')
+
+ atom_types = [x for x in atom2mass]
+
+ # Now construct the lookup tables and inverse tables
+ # we will need to understand the remainder of the file:
+ if not include_auto_equivalences:
+ atom2ffid = Equivalences2ffids(lines_equivalences,
+ atom_types,
+ atom2equiv_pair,
+ atom2equiv_bond,
+ atom2equiv_angle,
+ atom2equiv_dihedral,
+ atom2equiv_improper)
+ else:
+ atom2ffid = AutoEquivalences2ffids(lines_equivalences,
+ lines_auto_equivalences,
+ atom_types,
+ atom2equiv_pair,
+ atom2equiv_bond,
+ atom2equiv_angle,
+ atom2equiv_dihedral,
+ atom2equiv_improper,
+ atom2auto_pair,
+ atom2auto_bondincr,
+ atom2auto_bond,
+ atom2auto_angleend,
+ atom2auto_anglecenter,
+ atom2auto_dihedralend,
+ atom2auto_dihedralcenter,
+ atom2auto_improperend,
+ atom2auto_impropercenter)
+
+ for a,e in atom2equiv_pair.items():
+ equiv_pair2atom[e].add(a)
+ for a,e in atom2equiv_bond.items():
+ equiv_bond2atom[e].add(a)
+ for a,e in atom2equiv_angle.items():
+ equiv_angle2atom[e].add(a)
+ for a,e in atom2equiv_dihedral.items():
+ equiv_dihedral2atom[e].add(a)
+ for a,e in atom2equiv_improper.items():
+ equiv_improper2atom[e].add(a)
+
+ # the inverse lookup for '*' matches all atom types
+ for a in atom_types:
+ #equiv_pair2atom['*'].add(EncodeAName(a))
+ equiv_pair2atom['X'].add(EncodeAName(a))
+ #equiv_bond2atom['*'].add(EncodeAName(a))
+ equiv_bond2atom['X'].add(EncodeAName(a))
+ #equiv_angle2atom['*'].add(EncodeAName(a))
+ equiv_angle2atom['X'].add(EncodeAName(a))
+ #equiv_dihedral2atom['*'].add(EncodeAName(a))
+ equiv_dihedral2atom['X'].add(EncodeAName(a))
+ #equiv_improper2atom['*'].add(EncodeAName(a))
+ equiv_improper2atom['X'].add(EncodeAName(a))
+
+ for a,e in atom2auto_pair.items():
+ auto_pair2atom[e].add(a)
+ for a,e in atom2auto_bondincr.items():
+ auto_bondincr2atom[e].add(a)
+ for a,e in atom2auto_bond.items():
+ auto_bond2atom[e].add(a)
+ for a,e in atom2auto_angleend.items():
+ auto_angleend2atom[e].add(a)
+ #auto_angle[0][e].add(a)
+ #auto_angle[2][e].add(a)
+ for a,e in atom2auto_anglecenter.items():
+ auto_anglecenter2atom[e].add(a)
+ #auto_angle[1][e].add(a)
+ for a,e in atom2auto_dihedralend.items():
+ auto_dihedralend2atom[e].add(a)
+ #auto_dihedral2atom[0][e].add(a)
+ #auto_dihedral2atom[3][e].add(a)
+ for a,e in atom2auto_dihedralcenter.items():
+ auto_dihedralcenter2atom[e].add(a)
+ #auto_dihedral2atom[1][e].add(a)
+ #auto_dihedral2atom[2][e].add(a)
+ for a,e in atom2auto_improperend.items():
+ auto_improperend2atom[e].add(a)
+ for a,e in atom2auto_impropercenter.items():
+ auto_impropercenter2atom[e].add(a)
+
+ # the inverse lookup for '*' matches all atom types
+ for a in atom_types:
+ #auto_pair2atom['*'].add(EncodeAName(a))
+ auto_pair2atom['X'].add(EncodeAName(a))
+ #auto_bondincr2atom['*'].add(EncodeAName(a))
+ auto_bondincr2atom['X'].add(EncodeAName(a))
+ #auto_bond2atom['*'].add(EncodeAName(a))
+ auto_bond2atom['X'].add(EncodeAName(a))
+ #auto_angleend2atom['*'].add(EncodeAName(a))
+ auto_angleend2atom['X'].add(EncodeAName(a))
+ #auto_anglecenter2atom['*'].add(EncodeAName(a))
+ auto_anglecenter2atom['X'].add(EncodeAName(a))
+ #auto_dihedralend2atom['*'].add(EncodeAName(a))
+ auto_dihedralend2atom['X'].add(EncodeAName(a))
+ #auto_dihedralcenter2atom['*'].add(EncodeAName(a))
+ auto_dihedralcenter2atom['X'].add(EncodeAName(a))
+ #auto_improperend2atom['*'].add(EncodeAName(a))
+ auto_improperend2atom['X'].add(EncodeAName(a))
+ #auto_impropercenter2atom['*'].add(EncodeAName(a))
+ auto_impropercenter2atom['X'].add(EncodeAName(a))
+
+
+
+
+
+
+
+
+ sys.stderr.write("parsing file pass2: look for bonds, bond_increments and nonbonded (pair) interactions...")
+
+ for iline in range(0, len(lines)):
+ line = lines[iline]
+ sys.stderr.write('line=\"' + line.strip() + '\"\n')
+ tokens = SplitQuotedString(line.strip(),
+ quotes='',
+ comment_char='>')
+ #sys.stderr.write('tokens = ' + str(tokens) + '\n')
+ if line.lstrip().find('!') == 0 and tokens[0] != '!Ver':
+ continue
+ if line.lstrip(' ').find('#') == 0:
+ #sys.stderr.write('allowed_section_names = ' +
+ # str(allowed_section_names) + '\n')
+ if (tokens[0] in allowed_section_names):
+ section_name = tokens[0]
+ section_is_auto = tokens[-1].endswith('_auto')
+ tokens_after_section_name = tokens[1:]
+ sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n')
+ continue
+ elif (not tokens[0] in ('#version','#define')):
+ raise InputError('Error: Line# '+str(iline) +'\n'
+ ' Unrecognized section name:\n'
+ ' \"' + tokens[0] + '\"\n')
+
+
+ elif ((len(tokens) > 4) and (section_name == '#nonbond(12-6)')
+ and (pair_styles_selected & set(['lj','lj/cut','lj/cut/coul/long',
+ 'lj/cut/coul/cut','lj/cut/coul/debye',
+ 'lj/cut/coul/dsf','lj/cut/coul/msm',
+ '12-6','nonbond(12-6)']))):
+
+ if line.lstrip().find('!') == 0:
+ continue
+ atom_name = EncodeAName(tokens[2])
+ pair2ver[atom_name] = tokens[0]
+ pair2ref[atom_name] = tokens[1]
+ A = float(tokens[3])
+ B = float(tokens[4])
+ epsilon = B*B/(4*A)
+ sigma = pow(B/A, 1.0/6)
+ if sigma == 0.0:
+ sigma = 1.0 #(non-zero to avoid nan error later)
+ pair_styles.add('lj/cut/coul/long')
+ pair_style_args['lj/cut/coul/long'] = pair_cutoff
+ pair2style[atom_name] = 'lj/cut/coul/long'
+ pair2params[atom_name] = (str(epsilon)+' '+str(sigma))
+ pair_mixing_style = 'geometric tail yes'
+ #if pair_style_name.find('lj/cut') == 0:
+ # pair2params[atom_name] = (str(epsilon)+' '+str(sigma))
+ # pair_mixing_style = 'geometric tail yes'
+
+
+ elif ((len(tokens) > 4) and (section_name == '#nonbond(9-6)')
+ and (pair_styles_selected &
+ set(['class2', '9-6', 'nonbond(9-6)',
+ 'lj/class2/coul/long']))):
+ if line.lstrip().find('!') == 0:
+ continue
+ atom_name = EncodeAName(tokens[2])
+ pair2ver[atom_name] = tokens[0]
+ pair2ref[atom_name] = tokens[1]
+ sigma = tokens[3]
+ epsilon = tokens[4]
+ pair_styles.add('lj/class2/coul/long')
+ pair_style_args['lj/class2/coul/long'] = pair_cutoff
+ pair2style[atom_name] = 'lj/class2/coul/long'
+ pair2params[atom_name] = (epsilon+' '+sigma)
+ pair_mixing_style = 'sixthpower tail yes'
+ #if pair_style_name.find('lj/class2') == 0:
+ # pair2params[atom_name] = (epsilon+' '+sigma)
+ # pair_mixing_style = 'sixthpower tail yes'
+
+
+ elif (len(tokens) == 6) and (section_name == '#bond_increments'):
+ if line.lstrip().find('!') == 0:
+ continue
+ aorig = [a for a in map(EncodeAName, tokens[2:4])]
+ delta_q = tokens[4:6]
+ atom_names = [a for a in aorig]
+ # swap the order of the atoms?
+ order_reversed = aorig[0] > aorig[-1]
+ if order_reversed:
+ delta_q.reverse()
+ atom_names.reverse()
+ bond_name = EncodeInteractionName(atom_names, section_is_auto)
+ charge_pair_ver[bond_name] = tokens[0]
+ charge_pair_ref[bond_name] = tokens[1]
+ charge_pair_priority[bond_name] = \
+ (section_is_auto,
+ DetermineNumericPriority(section_is_auto,
+ tokens[2:4],
+ float(charge_pair_ver[bond_name])))
+ bond2chargepair[bond_name] = (delta_q[0] + ' ' + delta_q[1])
+
+
+ elif ((len(tokens) > 5) and (section_name == '#quadratic_bond')
+ and (bond_styles_selected & set(['harmonic','quadratic','quadratic_bond']))):
+ if line.lstrip().find('!') == 0:
+ continue
+ bond_styles.add('harmonic')
+ atom_names = SortByEnds(map(EncodeAName, tokens[2:4]))
+ bond_name = EncodeInteractionName(atom_names, section_is_auto)
+ bond2ver[bond_name] = tokens[0]
+ bond2ref[bond_name] = tokens[1]
+ bond2priority[bond_name] = \
+ (section_is_auto,
+ DetermineNumericPriority(section_is_auto,
+ tokens[2:4],
+ float(bond2ver[bond_name])))
+ r0 = tokens[4]
+ k = tokens[5]
+ if not section_is_auto:
+ bond2r0[bond_name] = r0
+ sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n')
+ else:
+ bond2r0_auto[(atom_names[0], atom_names[1])] = r0
+ sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n')
+ bond2style[bond_name] = 'harmonic'
+ bond2params[bond_name] = (k+' '+r0)
+
+
+ elif ((len(tokens) > 6) and (section_name == '#morse_bond')
+ and (bond_styles_selected & set(['morse','morse_bond']))):
+ if line.lstrip().find('!') == 0:
+ continue
+ bond_styles.add('morse')
+ atom_names = SortByEnds(map(EncodeAName, tokens[2:4]))
+ bond_name = EncodeInteractionName(atom_names, section_is_auto)
+ bond2ver[bond_name] = tokens[0]
+ bond2ref[bond_name] = tokens[1]
+ bond2priority[bond_name] = \
+ (section_is_auto,
+ DetermineNumericPriority(section_is_auto,
+ tokens[2:4],
+ float(bond2ver[bond_name])))
+ r0 = tokens[4]
+ D = tokens[5]
+ alpha = tokens[6]
+ sys.stderr.write('DEBUG: morse: atom_names = '+str(atom_names)+'\n')
+ if not section_is_auto:
+ bond2r0[bond_name] = r0
+ sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n')
+ else:
+ bond2r0_auto[(atom_names[0], atom_names[1])] = r0
+ sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n')
+ bond2style[bond_name] = 'morse'
+ bond2params[bond_name] = (D+' '+alpha+' '+r0)
+
+
+
+ elif ((len(tokens) > 7) and (section_name == '#quartic_bond')
+ and (bond_styles_selected & set(['class2','quartic','quartic_bond']))):
+ if line.lstrip().find('!') == 0:
+ continue
+ bond_styles.add('class2')
+ atom_names = SortByEnds(map(EncodeAName, tokens[2:4]))
+ bond_name = EncodeInteractionName(atom_names, section_is_auto)
+ bond2ver[bond_name] = tokens[0]
+ bond2ref[bond_name] = tokens[1]
+ bond2priority[bond_name] = \
+ (section_is_auto,
+ DetermineNumericPriority(section_is_auto,
+ tokens[2:4],
+ float(bond2ver[bond_name])))
+ r0 = tokens[4]
+ if not section_is_auto:
+ bond2r0[bond_name] = r0
+ sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n')
+ else:
+ bond2r0_auto[(atom_names[0], atom_names[1])] = r0
+ sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n')
+ K2 = tokens[5]
+ K3 = tokens[6]
+ K4 = tokens[7]
+ bond2style[bond_name] = 'class2'
+ bond2params[bond_name] = (r0+' '+K2+' '+K3+' '+K4)
+
+
+
+
+
+ sys.stderr.write("parsing file pass3: look for (3-body) angle interactions...")
+
+ for iline in range(0, len(lines)):
+ line = lines[iline]
+ sys.stderr.write('line=\"' + line.strip() + '\"\n')
+ tokens = SplitQuotedString(line.strip(),
+ quotes='',
+ comment_char='>')
+ #sys.stderr.write('tokens = ' + str(tokens) + '\n')
+ if line.lstrip().find('!') == 0 and tokens[0] != '!Ver':
+ continue
+ if line.lstrip(' ').find('#') == 0:
+ #sys.stderr.write('allowed_section_names = ' +
+ # str(allowed_section_names) + '\n')
+ if (tokens[0] in allowed_section_names):
+ section_name = tokens[0]
+ section_is_auto = tokens[-1].endswith('_auto')
+ tokens_after_section_name = tokens[1:]
+ sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n')
+ continue
+ elif (not tokens[0] in ('#version','#define')):
+ raise InputError('Error: Line# '+str(iline) +'\n'
+ ' Unrecognized section name:\n'
+ ' \"' + tokens[0] + '\"\n')
+
+
+
+
+
+
+
+ elif (len(tokens) > 6) and (section_name == '#quadratic_angle'):
+ if line.lstrip().find('!') == 0:
+ continue
+ atom_names = SortByEnds(map(EncodeAName, tokens[2:5]))
+ angle_name = EncodeInteractionName(atom_names, section_is_auto)
+
+ angle2ver[angle_name] = tokens[0]
+ angle2ref[angle_name] = tokens[1]
+ angle2priority_or[angle_name] = \
+ DetermineNumericPriority(section_is_auto,
+ tokens[2:5],
+ float(angle2ver[angle_name]))
+ angle_is_secondary_or[angle_name] = False
+ angle2priority[angle_name] = \
+ (section_is_auto,
+ angle_is_secondary_or[angle_name],
+ angle2priority_or[angle_name])
+ theta0 = tokens[5]
+ k = tokens[6]
+ if not section_is_auto:
+ angle2theta0_or[angle_name] = theta0
+ sys.stderr.write('angle2theta0_or['+angle_name+'] = ' + str(theta0) + '\n')
+ else:
+ angle2theta0_auto_or[(atom_names[0], atom_names[1], atom_names[2])] = theta0
+ sys.stderr.write('angle2theta0_auto_or['+str(atom_names)+'] = ' + str(theta0) + '\n')
+ if (angle_styles_selected & set(['harmonic',
+ 'quadratic',
+ 'quadratic_angle'])):
+ angle_styles.add('harmonic')
+ angle2style[angle_name] = 'harmonic'
+ angle2params[angle_name] = (k+' '+theta0)
+ elif (angle_styles_selected & set(['class2',
+ 'quartic',
+ 'quartic_angle'])):
+ # Then this is a special case of the class2 angle where
+ # the (theta-theta0)^3 and (theta-theta0)^4 terms = 0
+ angle_styles.add('class2')
+ angle2style_or[angle_name] = 'class2'
+ angle2params_or[angle_name] = (theta0+' '+k+' 0 0')
+
+
+
+ elif ((len(tokens) > 8) and (section_name == '#quartic_angle')
+ and (angle_styles_selected & set(['class2','quartic','quartic_angle']))):
+ if line.lstrip().find('!') == 0:
+ continue
+ angle_styles.add('class2')
+ atom_names = SortByEnds(map(EncodeAName, tokens[2:5]))
+ ang_name_orig = EncodeInteractionName(atom_names, section_is_auto)
+ version = tokens[0]
+ reference = tokens[1]
+ angle2ver_or[ang_name_orig] = version
+ angle2ref_or[ang_name_orig] = reference
+ angle2priority_or[ang_name_orig] = \
+ DetermineNumericPriority(section_is_auto,
+ tokens[2:5],
+ float(angle2ver_or[ang_name_orig]))
+ angle_is_secondary_or[ang_name_orig] = False
+ #angle2priority[ang_name_orig] = \
+ # (section_is_auto,
+ # angle_is_secondary_or[ang_name_orig],
+ # angle2priority_or[ang_name_orig])
+ theta0 = tokens[5]
+ if not section_is_auto:
+ angle2theta0_or[ang_name_orig] = theta0
+ sys.stderr.write('angle2theta0_or['+ang_name_orig+'] = ' + str(theta0) + '\n')
+ else:
+ angle2theta0_auto_or[(atom_names[0], atom_names[1], atom_names[2])] = theta0
+ sys.stderr.write('angle2theta0_auto_or['+str(atom_names)+'] = ' + str(theta0) + '\n')
+ K2 = tokens[6]
+ K3 = tokens[7]
+ K4 = tokens[8]
+ angle2style_or[ang_name_orig] = 'class2'
+ angle2params_or[ang_name_orig] = [theta0, K2, K3, K4]
+ if not ang_name_orig in angle2class2_bb_or:
+ angle2class2_bb_or[ang_name_orig] = '0.0' # default value
+ angle2ver_bb_or[ang_name_orig] = version # default value
+ angle2ref_bb_or[ang_name_orig] = reference # default value
+ if not ang_name_orig in angle2class2_ba_or:
+ angle2class2_ba_or[ang_name_orig] = ['0.0', '0.0'] # default value
+ angle2ver_ba_or[ang_name_orig] = version # default value
+ angle2ref_ba_or[ang_name_orig] = reference # default value
+
+ elif ((len(tokens) > 5) and
+ (section_name in ('#bond-bond', '#bond-angle')) and
+ (angle_styles_selected &
+ set(['class2', 'quartic', 'quartic_angle']))):
+ if line.lstrip().find('!') == 0:
+ continue
+ version = tokens[0]
+ reference = tokens[1]
+ if line.lstrip().find('!') == 0:
+ continue
+ aorig = [a for a in map(EncodeAName, tokens[2:5])]
+ atom_names = SortByEnds(aorig)
+ ang_name_orig = EncodeInteractionName(atom_names, section_is_auto)
+ K = ['', '']
+ K[0] = tokens[5]
+ K[1] = K[0]
+ if len(tokens) > 6:
+ K[1] = tokens[6]
+ order_reversed = aorig[0] > aorig[-1]
+ if order_reversed:
+ K.reverse()
+ if (section_name == '#bond-bond'):
+ angle2class2_bb_or[ang_name_orig] = K[0]
+ angle2ver_bb_or[ang_name_orig] = version
+ angle2ref_bb_or[ang_name_orig] = reference
+ elif (section_name == '#bond-angle'):
+ angle2class2_ba_or[ang_name_orig] = [k for k in K]
+ angle2ver_ba_or[ang_name_orig] = version
+ angle2ref_ba_or[ang_name_orig] = reference
+ if not ang_name_orig in angle2params_or:
+ angle_is_secondary_or[ang_name_orig] = True #only cross terms have been defined so far
+ angle2params_or[ang_name_orig] = ['0.0', '0.0', '0.0', '0.0'] # default value
+ angle2ver_or[ang_name_orig] = version
+ angle2ref_or[ang_name_orig] = reference
+ angle2priority_or[ang_name_orig] = 0.0
+
+
+
+
+
+
+
+
+
+ sys.stderr.write("parsing file pass4: look for dihedrals(torsions) and impropers(out_of_plane)...")
+
+ for iline in range(0, len(lines)):
+ line = lines[iline]
+ sys.stderr.write('line=\"' + line.strip() + '\"\n')
+ tokens = SplitQuotedString(line.strip(),
+ quotes='',
+ comment_char='>')
+ #sys.stderr.write('tokens = ' + str(tokens) + '\n')
+ if line.lstrip().find('!') == 0 and tokens[0] != '!Ver':
+ continue
+
+
+ if line.lstrip(' ').find('#') == 0:
+ #sys.stderr.write('allowed_section_names = ' +
+ # str(allowed_section_names) + '\n')
+ if (tokens[0] in allowed_section_names):
+ section_name = tokens[0]
+ section_is_auto = tokens[-1].endswith('_auto')
+ tokens_after_section_name = tokens[1:]
+ sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n')
+ continue
+ elif (not tokens[0] in ('#version','#define')):
+ raise InputError('Error: Line# '+str(iline) +'\n'
+ ' Unrecognized section name:\n'
+ ' \"' + tokens[0] + '\"\n')
+
+
+
+
+ elif (len(tokens) > 8) and (section_name == '#torsion_1'):
+ if line.lstrip().find('!') == 0:
+ continue
+ atom_names = SortByEnds(map(EncodeAName, tokens[2:6]))
+ dihedral_name = EncodeInteractionName(atom_names, section_is_auto)
+ dihedral2ver[dihedral_name] = tokens[0]
+ dihedral2ref[dihedral_name] = tokens[1]
+ dihedral2priority_or[dihedral_name] = \
+ DetermineNumericPriority(section_is_auto,
+ tokens[2:6],
+ float(dihedral2ver[dihedral_name]))
+ dihedral_is_secondary_or[dihedral_name] = False
+ dihedral2priority[dihedral_name] = \
+ (section_is_auto,
+ dihedral_is_secondary_or[dihedral_name],
+ dihedral2priority_or[dihedral_name])
+ K = tokens[6]
+ n = tokens[7]
+ d = tokens[8]
+
+ w = '0.0' #ignore: this is only used by the CHARMM force field
+
+ if (dihedral_styles_selected & set(['charmm','torsion_1'])):
+ dihedral_styles.add('charmm')
+ dihedral2style[dihedral_name] = 'charmm'
+ #dihedral2params_or[dihedral_name] = [K,n,d,w]
+ dihedral2params[dihedral_name] = (K+' '+n+' '+d+' '+w)
+ elif (dihedral_styles_selected & set(['class2','torsion_3'])):
+ # Then this is a special case of the class2 angle
+ # lacking the higher terms in the Fourier series
+ dihedral_styles.add('class2')
+ dihedral2style[dihedral_name] = 'class2'
+ dihedral2params_or[dihedral_name] = [K,d,0,0,0,0]
+
+
+
+
+ elif ((len(tokens) > 7) and (section_name == '#torsion_3')
+ and (dihedral_styles_selected & set(['class2','torsion_3']))):
+ if line.lstrip().find('!') == 0:
+ continue
+ dihedral_styles.add('class2')
+ atom_names = SortByEnds(map(EncodeAName, tokens[2:6]))
+ dih_name_orig = EncodeInteractionName(atom_names, section_is_auto)
+ version = tokens[0]
+ reference = tokens[1]
+ dihedral2priority_or[dih_name_orig] = \
+ DetermineNumericPriority(section_is_auto,
+ tokens[2:6],
+ float(version))
+ dihedral_is_secondary_or[dih_name_orig] = False
+ #dihedral2priority[dih_name_orig] = \
+ # (section_is_auto,
+ # dihedral_is_secondary_or[dih_name_orig],
+ # dihedral2priority_or[dih_name_orig])
+ V1 = tokens[6]
+ phi0_1 = tokens[7]
+ V2 = phi0_2 = V3 = phi0_3 = '0.0'
+ if len(tokens) > 9:
+ V2 = tokens[8]
+ phi0_2 = tokens[9]
+ if len(tokens) > 11:
+ V3 = tokens[10]
+ phi0_3 = tokens[11]
+ dihedral2style_or[dih_name_orig] = 'class2'
+ dihedral2ver_or[dih_name_orig] = version
+ dihedral2ref_or[dih_name_orig] = reference
+ dihedral2params_or[dih_name_orig] = [V1, phi0_1, V2, phi0_2, V3, phi0_3]
+ # default values for cross terms:
+ if not dih_name_orig in dihedral2class2_mbt_or:
+ dihedral2class2_mbt_or[dih_name_orig] = ['0.0','0.0','0.0'] # default value
+ dihedral2ver_mbt_or[dih_name_orig] = version
+ dihedral2ref_mbt_or[dih_name_orig] = reference
+ if not dih_name_orig in dihedral2class2_ebt_or:
+ dihedral2class2_ebt_or[dih_name_orig] = [['0.0','0.0','0.0'],['0.0','0.0','0.0']] # default value
+ dihedral2ver_ebt_or[dih_name_orig] = version
+ dihedral2ref_ebt_or[dih_name_orig] = reference
+ if not dih_name_orig in dihedral2class2_bb13_or:
+ dihedral2class2_bb13_or[dih_name_orig] = '0.0' # default value
+ dihedral2ver_bb13_or[dih_name_orig] = version
+ dihedral2ref_bb13_or[dih_name_orig] = reference
+ if not dih_name_orig in dihedral2class2_at_or:
+ dihedral2class2_at_or[dih_name_orig] = [['0.0','0.0','0.0'],['0.0','0.0','0.0']] # default value
+ dihedral2ver_at_or[dih_name_orig] = version
+ dihedral2ref_at_or[dih_name_orig] = reference
+ if not dih_name_orig in dihedral2class2_aat_or:
+ dihedral2class2_aat_or[dih_name_orig] = '0.0' # default value
+ dihedral2ver_aat_or[dih_name_orig] = version
+ dihedral2ref_aat_or[dih_name_orig] = reference
+
+
+
+
+
+ elif ((len(tokens) > 6) and (section_name == '#middle_bond-torsion_3')
+ and (dihedral_styles_selected & set(['class2','torsion_3']))):
+ if line.lstrip().find('!') == 0:
+ continue
+ dihedral_styles.add('class2')
+ version = tokens[0]
+ reference = tokens[1]
+ if line.lstrip().find('!') == 0:
+ continue
+ aorig = [a for a in map(EncodeAName, tokens[2:6])]
+ atom_names = SortByEnds(aorig)
+
+ Fmbt = [tokens[6], '0.0', '0.0']
+ if len(tokens) > 7:
+ Fmbt[1] = tokens[7]
+ if len(tokens) > 8:
+ Fmbt[2] = tokens[8]
+
+ dih_name_orig = EncodeInteractionName(atom_names, section_is_auto)
+
+ #sys.stderr.write('DEBUG: (a2,a3) = '+str((a2,a3))+', '
+ # ' (b1,b2) = '+str(batoms)+'\n')
+ dihedral2style[dih_name_orig] = 'class2'
+ dihedral2class2_mbt_or[dih_name_orig] = [F for F in Fmbt]
+ dihedral2ver_mbt_or[dih_name_orig] = version
+ dihedral2ref_mbt_or[dih_name_orig] = reference
+ if not dih_name_orig in dihedral2params_or:
+ dihedral_is_secondary_or[dih_name_orig] = True #only cross terms have been defined so far
+ dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0']
+ dihedral2ver_or[dih_name_orig] = version
+ dihedral2ref_or[dih_name_orig] = reference
+ dihedral2priority_or[dih_name_orig] = 0.0
+
+
+
+
+ elif ((len(tokens) > 6) and
+ (section_name in ('#end_bond-torsion_3',
+ '#bond-bond_1_3')) and
+ (dihedral_styles_selected &
+ set(['class2', 'torsion_3']))):
+ if line.lstrip().find('!') == 0:
+ continue
+ dihedral_styles.add('class2')
+ version = tokens[0]
+ reference = tokens[1]
+ if line.lstrip().find('!') == 0:
+ continue
+ aorig = [a for a in map(EncodeAName, tokens[2:6])]
+ atom_names = SortByEnds(aorig)
+
+ dih_name_orig = EncodeInteractionName(atom_names, section_is_auto)
+
+ dihedral2style[dih_name_orig] = 'class2'
+ if section_name == '#end_bond-torsion_3':
+ Febt = [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]
+ Febt[0][0] = tokens[6]
+ if len(tokens) > 7:
+ Febt[0][1] = tokens[7]
+ if len(tokens) > 8:
+ Febt[0][2] = tokens[8]
+ Febt[1][0] = Febt[0][0]
+ Febt[1][1] = Febt[0][1]
+ Febt[1][2] = Febt[0][2]
+ if len(tokens) > 9:
+ Febt[1][0] = tokens[9]
+ if len(tokens) > 10:
+ Febt[1][1] = tokens[10]
+ if len(tokens) > 11:
+ Febt[1][2] = tokens[11]
+ order_reversed = aorig[0] > aorig[-1]
+ if order_reversed:
+ Febt.reverse()
+ dihedral2class2_ebt_or[dih_name_orig] = [ [F_ij for F_ij in F_i] for F_i in Febt] #deep copy of Febt[][]
+ dihedral2ver_ebt_or[dih_name_orig] = version
+ dihedral2ref_ebt_or[dih_name_orig] = reference
+
+ elif section_name == '#bond-bond_1_3':
+ Kbb13 = tokens[6]
+ #dihedral2ver_bb13[dih_name_orig] = version
+ dihedral2class2_bb13_or[dih_name_orig] = Kbb13
+ dihedral2ver_bb13_or[dih_name_orig] = version
+ dihedral2ref_bb13_or[dih_name_orig] = reference
+ else:
+ assert(False)
+ if not dih_name_orig in dihedral2params_or:
+ dihedral_is_secondary_or[dih_name_orig] = True #only cross terms have been defined so far
+ dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0']
+ dihedral2ver_or[dih_name_orig] = version
+ dihedral2ref_or[dih_name_orig] = reference
+ dihedral2priority_or[dih_name_orig] = 0.0
+
+
+
+
+
+
+
+
+
+
+ elif ((len(tokens) > 6) and
+ (section_name in ('#angle-torsion_3',
+ '#angle-angle-torsion_1')) and
+ (dihedral_styles_selected &
+ set(['class2', 'torsion_3']))):
+ if line.lstrip().find('!') == 0:
+ continue
+ dihedral_styles.add('class2')
+ version = tokens[0]
+ reference = tokens[1]
+ if line.lstrip().find('!') == 0:
+ continue
+ aorig = [a for a in map(EncodeAName, tokens[2:6])]
+ atom_names = SortByEnds(aorig)
+
+ dih_name_orig = EncodeInteractionName(atom_names, section_is_auto)
+
+ dihedral2style[dih_name_orig] = 'class2'
+
+ if section_name == '#angle-torsion_3':
+ Fat = [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]
+ Fat[0][0] = tokens[6]
+ if len(tokens) > 7:
+ Fat[0][1] = tokens[7]
+ if len(tokens) > 8:
+ Fat[0][2] = tokens[8]
+ Fat[1][0] = Fat[0][0]
+ Fat[1][1] = Fat[0][1]
+ Fat[1][2] = Fat[0][2]
+ if len(tokens) > 9:
+ Fat[1][0] = tokens[9]
+ if len(tokens) > 10:
+ Fat[1][1] = tokens[10]
+ if len(tokens) > 11:
+ Fat[1][2] = tokens[11]
+ order_reversed = aorig[0] > aorig[-1]
+ if order_reversed:
+ Fat.reverse()
+ Fat[0].reverse()
+ Fat[1].reverse()
+ dihedral2class2_at_or[dih_name_orig] = [ [F_ij for F_ij in F_i] for F_i in Fat] #deep copy of Fat
+ dihedral2ver_at_or[dih_name_orig] = version
+ dihedral2ref_at_or[dih_name_orig] = reference
+ elif section_name == '#angle-angle-torsion_1':
+ Kaat = tokens[6]
+ dihedral2class2_aat_or[dih_name_orig] = Kaat
+ dihedral2ver_aat_or[dih_name_orig] = version
+ dihedral2ref_aat_or[dih_name_orig] = reference
+ else:
+ assert(False)
+
+ if not dih_name_orig in dihedral2params_or:
+ dihedral_is_secondary_or[dih_name_orig] = True #only cross terms have been defined so far
+ dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] # default value
+ dihedral2ver_or[dih_name_orig] = version
+ dihedral2ref_or[dih_name_orig] = reference
+ dihedral2priority_or[dih_name_orig] = 0.0
+
+
+
+
+
+
+
+
+
+
+ elif ((len(tokens) > 8) and (section_name == '#out_of_plane')
+ and (improper_styles_selected & set(['cvff','out_of_plane']))):
+ if line.lstrip().find('!') == 0:
+ continue
+ improper_styles.add('cvff')
+ aorig = [a for a in map(EncodeAName, tokens[2:6])]
+ atom_names,_ignore = OOPImproperNameSort(tokens[2:6])
+ improper_name = EncodeInteractionName(atom_names, section_is_auto)
+ imsym = improper_symmetry_subgraph[improper_name] = 'cenJflipIL'
+ subgraph2impname['cenJflipIL'].add(improper_name) CONTINUEHERE
+ improper2ver[imsym][improper_name] = tokens[0]
+ improper2ref[imsym][improper_name] = tokens[1]
+ improper2priority_or[imsym][improper_name] = \
+ DetermineNumericPriority(section_is_auto,
+ tokens[2:6],
+ float(improper2ver[imsym][improper_name]))
+ improper_is_secondary_or[imsym][imp_name_orig] = False
+ improper2priority[imsym][improper_name] = \
+ (section_is_auto,
+ improper_is_secondary_or[imsym][imp_name_orig],
+ improper2priority_or[imsym][improper_name])
+ K = tokens[6]
+ n = tokens[7]
+ chi0 = tokens[8]
+ improper2style[imsym][improper_name] = 'cvff'
+ improper2params[imsym][improper_name] = (Kchi+' '+n+' '+chi0)
+ #if improper_style_name == 'cvff':
+ # improper2params[improper_name] = (Kchi+' '+n+' '+chi0)
+ # improper_symmetry_subgraph[improper_name] = 'cenJswapIL'
+
+
+ elif ((len(tokens) > 7) and (section_name == '#wilson_out_of_plane')
+ and (improper_styles_selected and set(['class2','wilson_out_of_plane']))):
+ if line.lstrip().find('!') == 0:
+ continue
+ improper_styles.add('class2')
+ sys.stderr.write('tokens = ' + str(tokens) + '\n')
+
+ version = tokens[0]
+ reference = tokens[1]
+ aorig = [a for a in map(EncodeAName, tokens[2:6])]
+
+ # To avoid redundancy, it is necessary to order the atoms
+ # in the interaction so that two equivalent ways of ordering
+ # the atoms in an improper interaction do not get misinterpreted
+ # as two different types of improper interactions. So we sort
+ # the 3 "leaf" atoms surrounding the central "hub" by name.
+
+ atom_names, permutation = Class2ImproperNameSort(tokens[2:6])
+
+ # This will effect the formula for the energy.
+ # (specifically the "chi0" parameter)
+ # When we lookup the various cross-term interactions for that
+ # same improper interaction, we will be sure to sort them
+ # in the same way to make sure those interactions are
+ # associated with the same improper interaction.
+
+ imp_name_orig = EncodeInteractionName(atom_names, section_is_auto)
+ #improper_symmetry_subgraph_or[improper_name] = 'dihedrals_nosym' (<--no)
+ imsym = improper_symmetry_subgraph_or[imp_name_orig] = 'cenJsortIKL'
+ improper2ver_or[imsym][imp_name_orig] = version
+ improper2ref_or[imsym][imp_name_orig] = reference
+ improper2priority_or[imsym][imp_name_orig] = \
+ DetermineNumericPriority(section_is_auto,
+ tokens[2:6],
+ float(improper2ver_or[imp_name_orig]))
+ improper_is_secondary_or[imsym][imp_name_orig] = False
+ #improper2priority[imp_name_orig] = \
+ # (section_is_auto,
+ # improper_is_secondary_or[imp_name_orig],
+ # improper2priority_or[imp_name_orig])
+ K = tokens[6]
+ chi0 = tokens[7]
+
+ if Parity(permutation) != 0:
+ # Each time the order of a pair of atoms is swapped in
+ # the interaction, all 3 of the "X" (chi) angles change sign
+ # The formula for the ordinary term in the improper
+ # interaction is Ei = K*((Xijkl + Xkjli + Xljik)/3 - chi0)^2
+ # This formula is invariant if we change the sign of all
+ # Xijkl, Xkjli, Xljik, chi0
+ # Hence, we can account for a change in atom order by
+ # changing the sign of the "chi0" parameter.
+ # We calculate the "Parity" of the permutation (ie whether
+ # the permutation has an even or odd number of swaps)
+ # and multiply chi0 by -1 for each swap.
+ # It's not clear if this is necessary since in practice
+ # the "chi0" parameter is usually zero.
+
+ chi0 = str(-1.0*float(chi0)) # same as ('-' + chi0)
+
+ improper2style_or[imsym][imp_name_orig] = 'class2'
+ improper2params_or[imsym][imp_name_orig] = [K, chi0]
+ #improper2params[imp_name_orig] = K + ' ' + chi0
+ # default values for cross terms:
+ if not imp_name_orig in improper2class2_aa_or:
+ improper2class2_aa_or[imsym][imp_name_orig] = '0.0' #(default)
+ improper2ver_aa_or[imsym][imp_name_orig] = version
+ improper2ref_aa_or[imsym][imp_name_orig] = reference
+ # Initially, set all of the angle-angle cross terms to zero
+ # Start with the first cross term between aorig[0],aorig[1],aorig[2] & aorig[2],aorig[1],aorig[3]
+ improper2cross[imp_name_orig][ImCrossTermID([aorig[0],aorig[1],aorig[2],aorig[3]])] = '0.0'
+ # ...then cyclically permute the 3 "leaf" atoms (aorig[0], aorig[2], aorig[3]) around the "hub" atom (aorig[1])
+ improper2cross[imp_name_orig][ImCrossTermID([aorig[2],aorig[1],aorig[3],aorig[0]])] = '0.0'
+ improper2cross[imp_name_orig][ImCrossTermID([aorig[3],aorig[1],aorig[0],aorig[2]])] = '0.0'
+
+ elif ((len(tokens) > 6) and (section_name == '#angle-angle')
+ and (improper_styles_selected and set(['class2','wilson_out_of_plane']))):
+ if line.lstrip().find('!') == 0:
+ continue
+ improper_styles.add('class2')
+ version = tokens[0]
+ reference = tokens[1]
+ aorig = [a for a in map(EncodeAName, tokens[2:6])]
+ atom_names, permutation = Class2ImproperNameSort(tokens[2:6])
+ imp_name_orig = EncodeInteractionName(atom_names, section_is_auto)
+ imsym = improper_symmetry_subgraph_or[imp_name_orig] = 'cenJsortIKL'
+ improper2ver_aa_or[imsym][imp_name_orig] = version
+ improper2ref_aa_or[imsym][imp_name_orig] = reference
+ K = tokens[6]
+ improper2style_or[imsym][imp_name_orig] = 'class2'
+ if not imp_name_orig in improper2params_or:
+ improper_is_secondary_or[imsym][imp_name_orig] = True #only cross terms have been defined so far
+ improper2params_or[imsym][imp_name_orig] = ['0.0', '0.0']
+ improper2ver_or[imsym][imp_name_orig] = version
+ improper2ref_or[imsym][imp_name_orig] = reference
+ improper2priority_or[imsym][imp_name_orig] = 0.0
+ if not imp_name_orig in improper2cross:
+ # then initialize all of the cross terms to zero
+ improper2cross[imp_name_orig][ImCrossTermID([aorig[0],aorig[1],aorig[2],aorig[3]])] = '0.0'
+ # ...then cyclically permute the 3 "leaf" atoms (aorig[0], aorig[2], aorig[3]) around the "hub" atom (aorig[1])
+ improper2cross[imp_name_orig][ImCrossTermID([aorig[2],aorig[1],aorig[3],aorig[0]])] = '0.0'
+ improper2cross[imp_name_orig][ImCrossTermID([aorig[3],aorig[1],aorig[0],aorig[2]])] = '0.0'
+ #improper2class2_aa_or[imp_name_orig] = K (not needed)
+ improper2cross[imp_name_orig][ImCrossTermID(aorig)] = K
+
+ elif (len(tokens) > 0) and (section_name == '#out_of_plane-out_of_plane'):
+ if line.lstrip().find('!') == 0:
+ continue
+ display_OOP_OOP_warning = True
+
+ elif (len(tokens) > 0) and (section_name == '#torsion-torsion_1'):
+ if line.lstrip().find('!') == 0:
+ continue
+ display_torsion_torsion_1_warning = True
+
+ elif section_name == '#templates':
+ #if line.lstrip().find('!') == 0:
+ # continue
+ lines_templates.append(line)
+
+ elif section_name == '#reference':
+ if line.lstrip().find('!') == 0:
+ continue
+ if len(tokens_after_section_name) > 0:
+ ref_number = int(tokens_after_section_name[0])
+ if len(line.strip()) > 0:
+ lines_references[ref_number].append(line)
+
+
+
+ """
+ --- these next few lines of code appear to be unnecessary.
+ --- I'll probably delete this code in a later version
+ elif (len(tokens) > 3) and (section_name == '#hbond_definition'):
+ hbondID = tokens[1]
+ if tokens[2] == 'distance':
+ hbond2distance[hbondID] = tokens[3]
+ if tokens[2] == 'angle':
+ hbond2angle[hbondID] = tokens[3]
+ if tokens[2] == 'donors':
+ hbond2donors[hbondID] = map(EncodeAName, tokens[2:])
+ if tokens[2] == 'acceptors':
+ hbond2acceptors[hbondID] = map(EncodeAname(),tokens[2:])
+ """
+
+
+ if display_OOP_OOP_warning:
+ lines_warnings.append('###########################################################\n'
+ '# WARNING\n'
+ '# ALL \"out-of-plane_out-of_plane\" INTERACTIONS ARE IGNORED.\n'
+ '# CHECK THAT THESE TERMS ARE NEGLEGIBLY SMALL.\n'
+ '# \"out-of-plane_out-of_plane\" interactions are not yet supported in LAMMPS\n'
+ '# (...as of 2017-10-13) There is no way that moltemplate can produce\n'
+ '# LAMMPS compatible parameter files for these interactions.\n'
+ '###########################################################\n')
+
+ if display_torsion_torsion_1_warning:
+ lines_warnings.append('###########################################################\n'
+ '# WARNING\n'
+ '# ALL \"torsion_torsion_1\" INTERACTIONS ARE IGNORED.\n'
+ '# CHECK THAT THESE TERMS ARE NEGLEGIBLY SMALL.\n'
+ '# \"torsion_torsion_1\" interactions are not yet supported in LAMMPS\n'
+ '# (...as of 2017-10-13) There is no way that moltemplate can produce\n'
+ '# LAMMPS compatible parameter files for these interactions.\n'
+ '###########################################################\n')
+
+
+ sys.stderr.write(' done.\n'
+ 'building lookup tables...')
+
+
+
+
+
+
+
+ """
+ --- these next few lines of code appear to be unnecessary.
+ --- I'll probably delete them eventually
+ if len(hbond2params) > 0:
+ sys.stdout.write('\n\n write_once("In Settings") {\n')
+ if hbond_style == 'hbond/dreiding/lj':
+ for hbondID, angle in hbond2angle:
+ hbond2params[hbondID] = hbond2distance[hbondID]+' '+hbond2angle[hbondID] ##<--this is not correct
+ for hbondID, params in hbond2params:
+ for donor in hbond2donors[hbondID]:
+ for acceptor in hbond2acceptors[hbondID]:
+ for hydrogen in hbond2hydrogens[hbondID]:
+ sys.stdout.write('pair_coeff @atom:'+donor+' @atom:'+acceptor+' '+hbond_style+' @atom:'+hydrogen+' i '+params+'\n')
+ sys.stdout.write(' } # (DREIDING style H-bond parameters)\n\n\n')
+ """
+
+
+
+
+
+
+ sys.stderr.write(" done.\n")
+ sys.stderr.write("Trying all combinations of atom types...")
+
+
+
+
+
+
+
+ ##################### POST-PROCESSING ########################
+
+
+
+
+
+ for ang_name_orig in angle2params_or:
+
+ is_auto = (ang_name_orig.find('auto_') == 0)
+
+ atom_names = ExtractANames(ang_name_orig)
+
+ num_angles = 0
+
+ atom_combos = [set([]), set([]), set([])]
+
+ # We must consider every possible combination of atom types
+ # which satisfy BOTH angle_equivalences and bond_equivalences.
+ # ...AND we must consider BOTH regular AND auto equivalences.
+ # For each combination generate a separate @angle interaction.
+ # (I fear this will make the resulting .LT file large.)
+
+ # Use different auto equivalence lookup tables for different
+ # atoms in the interaction. (ie the "center" and "end" atoms)
+ auto_angle2atom = [auto_angleend2atom,
+ auto_anglecenter2atom,
+ auto_angleend2atom]
+
+ for i in range(0, 3):
+ angle_atom_name = atom_names[i]
+ sys.stderr.write('DEBUG: angle_atom_name = '+angle_atom_name+'\n')
+ if not is_auto:
+ assert(angle_atom_name[-1] != '_')
+ # assume regular equivalences when looking up atom types
+ sys.stderr.write('DEBUG: equiv_angle2atom['+angle_atom_name+'] = '+
+ str(equiv_angle2atom[angle_atom_name])+'\n')
+ for a in equiv_angle2atom[angle_atom_name]:
+ atom_combos[i].add(a)
+ else:
+ #assert((angle_atom_name[-1] == '_') or (angle_atom_name[0] == '*')) (<--some exceptions. don't assert this)
+
+ # assume "auto" equivalences when looking up atom types
+ sys.stderr.write('DEBUG: auto_angle2atom['+str(i)+']['+angle_atom_name+'] = \n'
+ ' '+str(equiv_angle2atom[i][angle_atom_name])+'\n')
+ for a in auto_angle2atom[i][angle_atom_name]:
+ atom_combos[i].add(a)
+
+ found_at_least_one = False
+ #for a1 in atom_combos[0]:
+ for a1 in sorted(list(atom_combos[0])):
+ #for a2 in atom_combos[1]:
+ for a2 in sorted(list(atom_combos[1])):
+ #sys.stderr.write('atom2auto_bond = '+str(atom2auto_bond)+'\n')
+ bond_data1 = LookupBondLength(a1, a2,
+ atom2equiv_bond,
+ bond2r0,
+ atom2auto_bond,
+ bond2r0_auto)
+ if bond_data1 == None: # Save time by continuing only if a
+ continue # bond was defined between a1 and a2
+
+ #for a3 in atom_combos[2]:
+ for a3 in sorted(list(atom_combos[2])):
+ bond_data2 = LookupBondLength(a2, a3,
+ atom2equiv_bond,
+ bond2r0,
+ atom2auto_bond,
+ bond2r0_auto)
+ if bond_data2 == None:
+ continue
+
+ #bond lengths:
+ r0s = [0.0, 0.0]
+ #equivalent atom names used to lookup the bonds:
+ batoms = [['', ''], ['', '']]
+ #were "auto" equivalences needed to lookup the bond length?
+ b_is_auto = [False, False]
+ r0s[0], batoms[0], b_is_auto[0] = bond_data1
+ r0s[1], batoms[1], b_is_auto[1] = bond_data2
+ order_reversed = aorig[0] > aorig[-1]
+ if order_reversed:
+ batoms.reverse()
+ batoms[0].reverse()
+ batoms[1].reverse()
+ b_is_auto.reverse()
+ ang_name_full = (ang_name_orig + ',' +
+ EncodeInteractionName(batoms[0], b_is_auto[0]) + ',' +
+ EncodeInteractionName(batoms[1], b_is_auto[1]))
+
+
+ #sys.stderr.write('DEBUG: (a1,a2,a3) = '+str((a1,a2,a3))+', '
+ # ' (b11,b12,b21,b22) = '+str(batoms)+'\n')
+ angle2ref_or[ang_name_full] = reference
+ angle2style_or[ang_name_full] = 'class2'
+ theta0_K_params = angle2params_or[ang_name_orig]
+ angle2params[ang_name_full] = ' '.join(theta0_K_params)
+ if ang_name_orig in angle2class2_bb_or:
+ Kbb = angle2class2_bb_or[ang_name_orig]
+ assert(ang_name_orig in angle2ver_bb_or)
+ assert(ang_name_orig in angle2ref_bb_or)
+ else: #(use default values)
+ Kbb = '0.0'
+ angle2class2_bb_or[ang_name_orig] = Kbb
+ angle2ver_bb_or[ang_name_orig] = angle2ver_or[ang_name_orig]
+ angle2ref_bb_or[ang_name_orig] = angle2ref_or[ang_name_orig]
+ angle2class2_bb[ang_name_full] = (Kbb+' '+r0s[0]+' '+r0s[1])
+ angle2priority_bb = \
+ DetermineNumericPriority(is_auto,
+ batoms[0] + batoms[1],
+ float(angle2ver_bb_or[ang_name_orig]))
+ angle2ver_bb[ang_name_full] = angle2ver_bb_or[ang_name_orig]
+ angle2ref_bb[ang_name_full] = angle2ref_bb_or[ang_name_orig]
+
+ if ang_name_orig in angle2class2_ba_or:
+ Kba = angle2class2_ba_or[ang_name_orig]
+ assert(ang_name_orig in angle2ver_ba_or)
+ assert(ang_name_orig in angle2ref_ba_or)
+ else: #(use default values)
+ Kba = ['0.0', '0.0']
+ angle2class2_ba_or[ang_name_orig] = Kba
+ angle2ver_ba_or[ang_name_orig] = angle2ver_or[ang_name_orig]
+ angle2ref_ba_or[ang_name_orig] = angle2ref_or[ang_name_orig]
+ angle2class2_ba[ang_name_full] = (Kba[0]+' '+Kba[1]+' '+r0s[0]+' '+r0s[1])
+ angle2sym_ba = (Kba[0] == Kba[1])
+ angle2priority_ba = \
+ DetermineNumericPriority(is_auto,
+ batoms[0] + batoms[1],
+ angle2ver_ba_or[ang_name_orig])
+ angle2ver_ba[ang_name_full] = angle2ver_ba_or[ang_name_orig]
+ angle2ref_ba[ang_name_full] = angle2ref_ba_or[ang_name_orig]
+
+ version = max((angle2ver_or[ang_name_orig],
+ angle2ver_bb_or[ang_name_orig],
+ angle2ver_ba_or[ang_name_orig]))
+ angle2ver[ang_name_full] = version
+ angle2ref[ang_name_full] = angle2ref_or[ang_name_orig]
+ angle2style[ang_name_full] = 'class2'
+ angle2priority[ang_name_full] = \
+ (is_auto,
+ angle_is_secondary_or[ang_name_orig],
+ angle2priority_or[ang_name_orig],
+ angle2priority_bb,
+ angle2priority_ba)
+
+ if num_angles < len(angle2params):
+ sys.stderr.write('DEBUG: '+section_name[1:]+' r0 ('+ang_name_full+') = ('+r0s[0]+', '+r0s[1]+')\n')
+ sys.stderr.write('DEBUG: len(angle2class2_bb) = '+str(len(angle2class2_bb))+'\n')
+ sys.stderr.write('DEBUG: '+section_name[1:]+' r0 ('+ang_name_full+') = ('+r0s[0]+', '+r0s[1]+')\n')
+ #sys.stderr.write('DEBUG: len(angle2class2_ba) = '+str(len(angle2class2_ba))+'\n')
+ num_angles = len(angle2params)
+
+ if ((not angle2sym_ba)
+ and
+ (atom_names[0] == atom_names[2])):
+ raise InputError('Error: Unsupported angle interaction: \"@angle:'+str(ang_name_orig)+'\"\n'
+ ' This interaction has symmetric atom names:\n'
+ ', '.join(atom_names)+'\n'
+ ' and yet it lacks symmetry in the corresponding force field parameters.\n'
+ ' (If this is not a mistake in the .frc file, then explain\n'
+ ' why to andrew so he can fix this.)\n')
+
+
+ found_at_least_one = True
+
+
+ if not found_at_least_one:
+ lines_warnings.append('# WARNING: Undefined bond length (r0) in angle: ' +
+ ' '.join(atom_names)+'\n')
+ # Then we were unable to define cross terms for this interaction
+ # because at least one of the bond lengths could not be determined.
+ # This usually occurs because most of the .FRC files which are
+ # in circulation are incomplete. We have to handle this gracefully.
+ ang_name_full = (ang_name_orig + ',X,X,X,X,X,X')
+ version = angle2ver_or[ang_name_orig]
+ reference = angle2ref_or[ang_name_orig]
+ angle2ref[ang_name_full] = reference
+ angle2ver[ang_name_full] = version
+ angle2style[ang_name_full] = 'class2'
+ angle2params[ang_name_full] = ' '.join(angle2params_or[ang_name_orig])
+ # substitute zeros for all the cross term interactions
+ angle2priority[ang_name_full] = angle2priority_or[ang_name_orig]
+ angle2class2_bb[ang_name_full] = '0.0 1.0 1.0'
+ angle2ref_bb[ang_name_full] = reference
+ angle2ver_bb[ang_name_full] = version
+ angle2class2_ba[ang_name_full] = '0.0 0.0 1.0 1.0'
+ angle2ref_ba[ang_name_full] = reference
+ angle2ver_ba[ang_name_full] = version
+ #sys.stderr.write('bond_names = ' + str(bond_names) + '\n')
+
+
+
+
+
+ ############ POST-PROCESSING DIHEDRALS ###########
+
+
+
+ for dih_name_orig in dihedral2params_or:
+ #assert(dih_name_orig in dihedral2class2_mbt_or)
+ #assert(dih_name_orig in dihedral2class2_ebt_or)
+ #assert(dih_name_orig in dihedral2class2_bb13_or)
+ #assert(dih_name_orig in dihedral2class2_at_or)
+ #assert(dih_name_orig in dihedral2class2_aat_or)
+
+ is_auto = (dih_name_orig.find('auto_') == 0)
+
+ atom_names = ExtractANames(dih_name_orig)
+
+ num_dihedrals = 0
+
+ atom_combos = [set([]), set([]), set([]), set([])]
+
+ # We must consider every possible combination of atom types
+ # which satisfy all three:
+ # dihedral_equivalences
+ # bond_equivalences
+ # angle_equivalences
+ # ...AND we must consider BOTH regular AND auto equivalences.
+ # For each combination generate a separate @dihedral interaction.
+ # (I fear this will make the resulting .LT file large.)
+
+ # Use different auto equivalence lookup tables for different
+ # atoms in the interaction. (ie the "center" and "end" atoms)
+ auto_dihedral2atom = [auto_dihedralend2atom,
+ auto_dihedralcenter2atom,
+ auto_dihedralcenter2atom,
+ auto_dihedralend2atom]
+
+ for i in range(0, 4):
+ dihedral_atom_name = atom_names[i]
+ sys.stderr.write('DEBUG: dihedral_atom_name = '+dihedral_atom_name+'\n')
+ if not is_auto:
+ assert(dihedral_atom_name[-1] != '_')
+ # assume regular equivalences when looking up atom types
+ sys.stderr.write('DEBUG: equiv_dihedral2atom['+dihedral_atom_name+'] = '+
+ str(equiv_dihedral2atom[dihedral_atom_name])+'\n')
+ for a in equiv_dihedral2atom[dihedral_atom_name]:
+ atom_combos[i].add(a)
+ else:
+ assert((dihedral_atom_name[-1] == '_') or (ange_atom_name[0] == '*'))
+ # assume "auto" equivalences when looking up atom types
+ sys.stderr.write('DEBUG: auto_dihedral2atom['+str(i)+']['+dihedral_atom_name+'] = \n'
+ ' '+str(equiv_dihedral2atom[i][dihedral_atom_name])+'\n')
+ for a in auto_dihedral2atom[i][dihedral_atom_name]:
+ atom_combos[i].add(a)
+
+ found_at_least_one = False
+
+ #for a1 in atom_combos[0]:
+ for a1 in sorted(list(atom_combos[0])):
+
+ #for a2 in atom_combos[1]:
+ for a2 in sorted(list(atom_combos[1])):
+
+ #sys.stderr.write('atom2auto_bond = '+str(atom2auto_bond)+'\n')
+ bond_data12 = LookupBondLength(a1, a2,
+ atom2equiv_bond,
+ bond2r0,
+ atom2auto_bond,
+ bond2r0_auto)
+ if bond_data12 == None:
+ # Save time by only continuing if a bond was
+ # found between a1 and a2
+ continue
+ #for a3 in atom_combos[2]:
+ for a3 in sorted(list(atom_combos[2])):
+ bond_data23 = LookupBondLength(a2, a3,
+ atom2equiv_bond,
+ bond2r0,
+ atom2auto_bond,
+ bond2r0_auto)
+ if bond_data23 == None:
+ # Save time by only continuing if a bond was
+ # found between a2 and a3
+ continue
+
+ angle_data123 = LookupBondAngle(a1, a2, a3,
+ atom2equiv_angle,
+ angle2theta0_or,
+ [atom2auto_angleend,
+ atom2auto_anglecenter,
+ atom2auto_anglecenter],
+ angle2theta0_auto_or)
+ if angle_data123 == None:
+ # Save time by only continuing if an angle was
+ # found between a1, a2, a3
+ continue
+
+
+ #for a4 in atom_combos[3]:
+ for a4 in sorted(list(atom_combos[3])):
+ bond_data34 = LookupBondLength(a3, a4,
+ atom2equiv_bond,
+ bond2r0,
+ atom2auto_bond,
+ bond2r0_auto)
+ if bond_data34 == None:
+ # Save time by only continuing if a bond was
+ # found between a3 and a4
+ continue
+
+ #rest bond lengths:
+ r0s = [0.0, 0.0, 0,0]
+ #equivalent atom names used to lookup the bonds:
+ batoms = [['', ''], ['', ''], ['','']]
+ #are these bond interactions "auto" interactions?
+ #were "auto" equivalences needed to lookup the bond length?
+ b_is_auto = [False, False, False]
+ r0s[0], batoms[0], b_is_auto[0] = bond_data12
+ r0s[1], batoms[1], b_is_auto[1] = bond_data23
+ r0s[2], batoms[2], b_is_auto[2] = bond_data34
+
+ angle_data234 = LookupBondAngle(a2, a3, a4,
+ atom2equiv_angle,
+ angle2theta0_or,
+ [atom2auto_angleend,
+ atom2auto_anglecenter,
+ atom2auto_anglecenter],
+ angle2theta0_auto_or)
+ if angle_data234 == None:
+ # Save time by only continuing if an angle was
+ # found between a2, a3, a4
+ continue
+
+ #rest angles:
+ theta0s = [0.0, 0.0]
+ #equivalent atom names used to lookup angles:
+ aatoms = [['', '',''], ['', '','']]
+ #were "auto" equivalences needed to lookup the bond-angle?
+ a_is_auto = [False, False]
+ theta0s[0], aatoms[0], a_is_auto[0] = angle_data123
+ theta0s[1], aatoms[1], a_is_auto[1] = angle_data234
+ order_reversed = aorig[0] > aorig[-1]
+ if order_reversed:
+ batoms.reverse()
+ batoms[0].reverse()
+ batoms[1].reverse()
+ batoms[2].reverse()
+ b_is_auto.reverse()
+ theta0s.reverse()
+ aatoms.reverse()
+ aatoms[0].reverse()
+ aatoms[1].reverse()
+ a_is_auto.reverse()
+
+ #if is_auto:
+ dih_name_full = (dih_name_orig + ',' +
+ EncodeInteractionName(batoms[0], b_is_auto[0]) + ',' +
+ EncodeInteractionName(batoms[1], b_is_auto[1]) + ',' +
+ EncodeInteractionName(batoms[2], b_is_auto[2]) + ',' +
+ EncodeInteractionName(aatoms[0], a_is_auto[0]) + ',' +
+ EncodeInteractionName(aatoms[1], a_is_auto[1]))
+ #else:
+ # assert(batoms[0][1] == batoms[1][0])
+ # assert(batoms[1][1] == batoms[2][0])
+ # assert(aatoms[0][1] == aatoms[1][0])
+ # assert(aatoms[0][2] == aatoms[1][1])
+ # dih_name_full = dih_name_orig + ',' + \
+ # EncodeInteractionName([batoms[0][0], batoms[0][1]
+ # batoms[2][0], batoms[2][1],
+ # aatoms[0][0], aatoms[0][1],
+ # aatoms[0][2], aatoms[1][0]],
+ # False)
+
+ ########### Fourier terms ###########
+ #if dih_name_orig in dihedral2param_or:
+ V_phi0_params = dihedral2params_or[dih_name_orig]
+ dihedral2params[dih_name_full] = ' '.join(V_phi0_params)
+ #else:
+ # dihedral2params[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0'
+
+ ########### "mbt", "ebt", and "aat" terms ###########
+ # "mbt" terms:
+ if dih_name_orig in dihedral2class2_mbt_or:
+ Fmbt = dihedral2class2_mbt_or[dih_name_orig]
+ else:
+ Fmbt = ['0.0', '0.0', '0.0']
+ dihedral2class2_mbt_or[dih_name_orig] = Fmbt
+ dihedral2ver_mbt_or[dih_name_orig] = dihedral2ver_or[dih_name_orig]
+ dihedral2ref_mbt_or[dih_name_orig] = dihedral2ref_or[dih_name_orig]
+ dihedral2class2_mbt[dih_name_full] = \
+ (Fmbt[0]+' '+Fmbt[1]+' '+Fmbt[2]+' '+r0s[1])
+ dihedral2priority_mbt = \
+ DetermineNumericPriority(is_auto,
+ batoms[1],
+ float(dihedral2ver_mbt_or[dih_name_orig]))
+ dihedral2ver_mbt[dih_name_full] = dihedral2ver_mbt_or[dih_name_orig]
+ dihedral2ref_mbt[dih_name_full] = dihedral2ref_mbt_or[dih_name_orig]
+
+ # "ebt" terms:
+ if dih_name_orig in dihedral2class2_ebt_or:
+ Febt = dihedral2class2_ebt_or[dih_name_orig]
+ dihedral2sym_ebt = ((Febt[0][0] == Febt[1][0]) and
+ (Febt[0][1] == Febt[1][1]) and
+ (Febt[0][2] == Febt[1][2]))
+ #and (r0s[0] == r0s[2]))
+ else:
+ Febt = [['0.0','0.0','0.0'], ['0.0','0.0','0.0']]
+ dihedral2class2_ebt_or[dih_name_orig] = Febt
+ dihedral2ver_ebt_or[dih_name_orig] = dihedral2ver_or[dih_name_orig]
+ dihedral2ref_ebt_or[dih_name_orig] = dihedral2ref_or[dih_name_orig]
+ dihedral2sym_ebt = True
+ dihedral2class2_ebt[dih_name_full]= (Febt[0][0] + ' ' +
+ Febt[0][1] + ' ' +
+ Febt[0][2] + ' ' +
+ Febt[1][0] + ' ' +
+ Febt[1][1] + ' ' +
+ Febt[1][2] + ' ' +
+ r0s[0]+' '+r0s[2])
+
+ dihedral2priority_ebt = \
+ DetermineNumericPriority(is_auto,
+ batoms[0] + batoms[2],
+ float(dihedral2ver_ebt_or[dih_name_orig]))
+ dihedral2ver_ebt[dih_name_full] = dihedral2ver_ebt_or[dih_name_orig]
+ dihedral2ref_ebt[dih_name_full] = dihedral2ref_ebt_or[dih_name_orig]
+
+ #(Note: large atom_priority number <==> low priority
+ # Only one of the atom priority numbers should be > 0)
+
+ # "bb13" terms:
+ if dih_name_orig in dihedral2class2_bb13_or:
+ Kbb13 = dihedral2class2_bb13_or[dih_name_orig]
+ #dihedral2sym_bb13 = (r0s[0] == r0s[2])
+ dihedral2sym_bb13 = True
+ else:
+ Kbb13 = '0.0'
+ dihedral2class2_bb13_or[dih_name_orig] = Kbb13
+ dihedral2ver_bb13_or[dih_name_orig] = dihedral2ver_or[dih_name_orig]
+ dihedral2ref_bb13_or[dih_name_orig] = dihedral2ref_or[dih_name_orig]
+ dihedral2sym_bb13 = True
+
+ dihedral2class2_bb13[dih_name_full] = (Kbb13+' '+r0s[0]+' '+r0s[2])
+ dihedral2priority_bb13 = \
+ DetermineNumericPriority(is_auto,
+ batoms[0] + batoms[2],
+ float(dihedral2ver_bb13_or[dih_name_orig]))
+ dihedral2ver_bb13[dih_name_full] = dihedral2ver_bb13_or[dih_name_orig]
+ dihedral2ref_bb13[dih_name_full] = dihedral2ref_bb13_or[dih_name_orig]
+
+
+ ########### "at" and "aat" terms ###########
+ # "at" terms:
+ if dih_name_orig in dihedral2class2_at_or:
+ Fat = dihedral2class2_at_or[dih_name_orig]
+ dihedral2sym_at = ((Fat[0][0] == Fat[1][0]) and
+ (Fat[0][1] == Fat[1][1]) and
+ (Fat[0][2] == Fat[1][2]))
+ #and (theta0[0] == theta0[1]))
+ else:
+ Fat = [['0.0','0.0','0.0'], ['0.0','0.0','0.0']]
+ dihedral2class2_at_or[dih_name_orig] = Fat
+ dihedral2ver_at_or[dih_name_orig] = dihedral2ver_or[dih_name_orig]
+ dihedral2ref_at_or[dih_name_orig] = dihedral2ref_or[dih_name_orig]
+ dihedral2sym_at = True
+ dihedral2class2_at[dih_name_full] = \
+ (Fat[0][0] + ' ' +
+ Fat[0][1] + ' ' +
+ Fat[0][2] + ' ' +
+ Fat[1][0] + ' ' +
+ Fat[1][1] + ' ' +
+ Fat[1][2] + ' ' +
+ theta0s[0] + ' ' +
+ theta0s[1])
+ dihedral2priority_at = \
+ DetermineNumericPriority(is_auto,
+ aatoms[0] + aatoms[1],
+ float(dihedral2ver_at_or[dih_name_orig]))
+ dihedral2ver_at[dih_name_full] = dihedral2ver_at_or[dih_name_orig]
+ dihedral2ref_at[dih_name_full] = dihedral2ref_at_or[dih_name_orig]
+
+
+ # "aat" terms:
+ if dih_name_orig in dihedral2class2_aat_or:
+ Kaat = dihedral2class2_aat_or[dih_name_orig]
+ #dihedral2sym_aat = (theta0[0] == theta0[1])
+ dihedral2sym_aat = True
+ else:
+ Kaat = '0.0'
+ dihedral2class2_aat_or[dih_name_orig] = Kaat
+ dihedral2ver_aat_or[dih_name_orig] = dihedral2ver_or[dih_name_orig]
+ dihedral2ref_aat_or[dih_name_orig] = dihedral2ref_or[dih_name_orig]
+ dihedral2sym_aat = True
+ dihedral2class2_aat[dih_name_full] = \
+ (Kaat+' '+theta0s[0]+' '+theta0s[1])
+ dihedral2priority_aat = \
+ DetermineNumericPriority(is_auto,
+ aatoms[0] + aatoms[1],
+ float(dihedral2ver_aat_or[dih_name_orig]))
+ dihedral2ver_aat[dih_name_full] = dihedral2ver_aat_or[dih_name_orig]
+ dihedral2ref_aat[dih_name_full] = dihedral2ref_aat_or[dih_name_orig]
+
+ if len(dihedral2params) > num_dihedrals:
+ sys.stderr.write('DEBUG: dihedral['+dih_name_full+']:\n'
+ '(r12,r23,r34) = ('
+ +r0s[0]+','+r0s[1]+','+r0s[2]+') \n'
+ '(theta123,theta234) = ('
+ +theta0s[0]+','+theta0s[1]+') \n')
+ sys.stderr.write('DEBUG: num_dihedrals = len(dihedral2params) = '
+ +str(len(dihedral2params))+'\n')
+ version = max((dihedral2ver_or[dih_name_orig],
+ dihedral2ver_mbt_or[dih_name_orig],
+ dihedral2ver_ebt_or[dih_name_orig],
+ dihedral2ver_bb13_or[dih_name_orig],
+ dihedral2ver_at_or[dih_name_orig],
+ dihedral2ver_aat_or[dih_name_orig]))
+
+ dihedral2style[dih_name_full] = 'class2'
+ dihedral2ver[dih_name_full] = version
+ dihedral2ref[dih_name_full] = dihedral2ref_or[dih_name_orig]
+ dihedral2priority[dih_name_full] = \
+ (is_auto,
+ dihedral_is_secondary_or[dih_name_orig],
+ dihedral2priority_or[dih_name_orig],
+ dihedral2priority_mbt,
+ dihedral2priority_ebt,
+ dihedral2priority_bb13,
+ dihedral2priority_at,
+ dihedral2priority_aat)
+
+ num_dihedrals = len(dihedral2params)
+
+ if ((not (dihedral2sym_ebt and
+ #dihedral2sym_mbt and
+ # (note: symmetry doesn't make sense for mbt)
+ dihedral2sym_at and
+ dihedral2sym_aat and
+ dihedral2sym_bb13))
+ and
+ ((atom_names[0] == atom_names[3]) and
+ (atom_names[1] == atom_names[2]))):
+ raise InputError('Error: Unsupported dihedral interaction: \"@dihedral:'+str(dih_name_orig)+'\"\n'
+ ' This interaction has symmetric atom names:\n'+
+ ', '.join(atom_names)+'\n'+
+ ' and yet it lacks symmetry in the corresponding force field parameters.\n'+
+ ' (If this is not a mistake in the .frc file, then explain\n'+
+ ' why to andrew so he can fix this.)\n')
+
+ found_at_least_one = True
+
+
+ #sys.stderr.write('DEBUG: number of interactions = '+str(len(dihedral2class2_bb))+'\n')
+ if not found_at_least_one:
+ lines_warnings.append('# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: ' +
+ #'# the dihedral interaction between: ' +
+ ' '.join(atom_names)+'\n')
+ # Then we were unable to define cross terms for this interaction because
+ # at least one of the bond lengths or bond angles could not be determined.
+ # This usually occurs because most of the .FRC files which are
+ # in circulation are incomplete. We have to handle this gracefully.
+ dih_name_full = (dih_name_orig + ',X,X,X,X,X,X,X,X,X,X,X,X')
+ reference = dihedral2ref_or[dih_name_orig]
+ version = dihedral2ver_or[dih_name_orig]
+ dihedral2ref[dih_name_full] = reference
+ dihedral2ver[dih_name_full] = version
+ dihedral2style[dih_name_full] = 'class2'
+ dihedral2priority[dih_name_full] = dihedral2priority_or[dih_name_orig]
+ dihedral2params[dih_name_full] = ' '.join(dihedral2params_or[dih_name_orig])
+ # substitute zeros for all the cross term interactions
+
+ dihedral2class2_mbt[dih_name_full] = '0.0 0.0 0.0 1.0'
+ dihedral2ref_mbt[dih_name_full] = reference
+ dihedral2ver_mbt[dih_name_full] = version
+
+ dihedral2class2_ebt[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0'
+ dihedral2ref_ebt[dih_name_full] = reference
+ dihedral2ver_ebt[dih_name_full] = version
+
+ dihedral2class2_bb13[dih_name_full] = '0.0 1.0 1.0'
+ dihedral2ref_bb13[dih_name_full] = reference
+ dihedral2ver_bb13[dih_name_full] = version
+
+ dihedral2class2_at[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0'
+ dihedral2ref_at[dih_name_full] = reference
+ dihedral2ver_at[dih_name_full] = version
+
+ dihedral2class2_aat[dih_name_full] = '0.0 120.0 120.0'
+ dihedral2ref_aat[dih_name_full] = reference
+ dihedral2ver_aat[dih_name_full] = version
+
+
+
+
+
+
+
+
+ ############ POST-PROCESSING IMPROPERS ###########
+
+
+
+
+ imsym = 'cenJsortIKL'
+ for imp_name_orig in improper2cross[imsym]:
+
+ if improper2style_or[imsym][imp_name_orig] != 'class2':
+ continue
+
+ assert(imp_name_orig in improper2params_or[imsym])
+ assert(imp_name_orig in improper2class2_aa_or[imsym])
+
+ is_auto = (imp_name_orig.find('auto') == 0)
+
+ atom_names = ExtractANames(imp_name_orig)
+
+ num_impropers = 0
+
+ atom_combos = [set([]), set([]), set([]), set([])]
+
+ # We must consider every possible combination of atom types
+ # which satisfy both:
+ # improper_equivalences
+ # angle_equivalences
+ # ...AND we must consider BOTH regular AND auto equivalences.
+ # For each combination generate a separate @improper interaction.
+ # (I fear this will make the resulting .LT file large.)
+
+ # Use different auto equivalence lookup tables for different
+ # atoms in the interaction. (ie the "center" and "end" atoms)
+
+ auto_improper2atom = [auto_improperend2atom,
+ auto_impropercenter2atom,
+ auto_improperend2atom,
+ auto_improperend2atom]
+
+ for i in range(0, 4):
+ improper_atom_name = atom_names[i]
+ sys.stderr.write('DEBUG: improper_atom_name = '+improper_atom_name+'\n')
+ if not is_auto:
+ assert(improper_atom_name[-1] != '_')
+ # assume regular equivalences when looking up atom types
+ sys.stderr.write('DEBUG: equiv_improper2atom['+improper_atom_name+'] = '+
+ str(equiv_improper2atom[improper_atom_name])+'\n')
+ for a in equiv_improper2atom[improper_atom_name]:
+ atom_combos[i].add(a)
+ else:
+ assert((improper_atom_name[-1] == '_') or (improper_atom_name[0] == 'X'))
+ # assume "auto" equivalences when looking up atom types
+ sys.stderr.write('DEBUG: auto_improper2atom['+str(i)+']['+improper_atom_name+'] = \n'
+ ' '+str(auto_improper2atom[i][improper_atom_name])+'\n')
+ for a in auto_improper2atom[i][improper_atom_name]:
+ atom_combos[i].add(a)
+
+ is_auto = IsAutoInteraction(imp_name_orig) # is this an "auto" interaction?
+
+ atom_names = ExtractANames(imp_name_orig) # names of all 4 atoms
+ lnames = [atom_names[0], atom_names[2], atom_names[3]] # names of "leaf" atoms
+
+ #M1 = improper2cross[imp_name_orig][ 2 ]
+ #M2 = improper2cross[imp_name_orig][ 0 ]
+ #M3 = improper2cross[imp_name_orig][ 3 ]
+
+ #try:
+ M1 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[0],
+ atom_names[1],
+ atom_names[2],
+ atom_names[3]])]
+ #except KeyError:
+ # M1 = '0.0'
+
+ #try:
+ M2 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[2],
+ atom_names[1],
+ atom_names[0],
+ atom_names[3]])]
+ #except KeyError:
+ # M2 = '0.0'
+
+ #try:
+ M3 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[0],
+ atom_names[1],
+ atom_names[3],
+ atom_names[2]])]
+ #except KeyError:
+ # M3 = '0.0'
+
+
+
+
+
+
+ # ###### Symmetry: ######
+ # Unfortunately, it's time to wade into the messy issue of symmetry.
+ # We desire a way to detect whether an improper interaction
+ # between 4 atoms is invariant with respect to atom reordering
+ # of the 3 peripheral "leaf" atoms which surround the central atom.
+ # In principle, any rearrangement of atoms would require a separate
+ # class2 improper interaction. However, in some cases, when the
+ # parameters for these rearrangements are symmetric, we can detect
+ # that and warn moltemplate that it is not necessary to generate new
+ # improper interactions for every conceivable permutation of these
+ # atoms. Figuring out when it is safe to do that is a headache.
+ # (...but it's necessary. Otherwise each junction in the molecule
+ # will generate 3*2*1=6 improper interactions which are usually
+ # redundant. This will slow down the simulation significantly
+ # and may make it difficult to compare the resulting LAMMPS
+ # input files with those generated by other tools like msi2lmp.)
+ #
+ # To make this easier, I store the parameters in arrays which
+ # are arranged in a more symmetric way
+ M = [0.0, 0.0, 0.0]
+ theta0 = [0.0, 0.0, 0.0]
+ # noti3[i] = the sorted tuple of integers from the
+ # set {0,1,2} which remain after deleting i
+ noti3 = ((1,2), (0,2), (0,1))
+ i_neigh = [ ([0,2,3][ noti3[i][0] ], # neighbor leaves of ith leaf
+ [0,2,3][ noti3[i][1] ]) for i in range(0,3)]
+ for i in range(0, 3):
+ # You will notice the pattern "[0,2,3][i]" appears often in the
+ # code below because for class 2 force-fields, the second atom
+ # (with index 1) is the central atom ("hub" atom), and the three
+ # that surround it ("leaf" atoms) have indices 0,2,3. I want
+ # to skip over the central atoms and loop over the leaf atoms
+ imTermID = ImCrossTermID([atom_names[ i_neigh[i][0] ],
+ atom_names[ 1 ],
+ atom_names[ [0,2,3][i] ],
+ atom_names[ i_neigh[i][1] ]])
+ M[i] = float(improper2cross[imp_name_orig][imTermID])
+ ##i_leaf = [0,2,3][i]
+ ##M[i] = float(improper2cross[imp_name_orig][ i_leaf ])
+ #angle_name_l = SortByEnds([atom_names[i_neigh[i][0]],
+ # atom_names[ 1 ],
+ # atom_names[i_neigh[i][1]]])
+ #angle_name = EncodeInteractionName(angle_name_l, is_auto)
+ #theta0[i] = float(angle2theta0_or[angle_name])
+
+ for i in range(0, 3):
+ if (M[ noti3[i][0] ] == M[ noti3[i][1] ]):
+ #and (theta0[ noti3[i][0] ] == theta0[ noti3[i][1] ])):
+ # Then it is safe to swap the order of these two atoms in
+ # the list of atoms when looking up force-field parameters
+ improper2sym[imp_name_orig].add(i_neigh[i][0])
+ improper2sym[imp_name_orig].add(i_neigh[i][1])
+ # Later, I can use these to decide whether or not I need to
+ # change the default script with symmetry rules. (I'm hoping
+ # that "cenJsortIKL.py" should work in most cases.)
+ # CONTINUEHERE: FIGURE OUT WHETHER TO WORRY ABOUT improper2sym
+ else:
+ if atom_names[i_neigh[i][0]] == atom_names[i_neigh[i][1]]:
+ raise InputError('Error: Unsupported improper interaction: \"@improper:'+str(imp_name_orig)+'\"\n'
+ ' This interaction has matching atom aliases:\n'
+ ' (@atom:'+str(atom_names[i_neigh[i][0]])+
+ ', @atom:'+str(atom_names[i_neigh[i][1]])+')\n'
+ ' and yet it lacks symmetry in the corresponding force field parameters.\n'
+ ' (If this is not a mistake in the .frc file, then ask andrew to\n'
+ ' fix this limitation.)\n')
+
+
+ found_at_least_one = False
+ for a1 in sorted(list(atom_combos[0])):
+ for a2 in sorted(list(atom_combos[1])):
+ sys.stderr.write('DEBUG: improper '+imp_name_orig+' substitutions: '+a1+','+a2+',...\n')
+ for a3 in sorted(list(atom_combos[2])):
+ #(Note: sorting "atom_combos" makes it faster and easier
+ # to follow the loop's progress. This nested loop can be very slow.)
+ theta0s = ['0.0', '0.0', '0.0']
+ aatoms = [['', '',''], ['', '',''], ['', '', '']]
+ #were "auto" equivalences needed to lookup the bond-angle?
+ a_is_auto = [False, False, False]
+ # Collect information from the different terms in a class2 improper:
+ # http://lammps.sandia.gov/doc/improper_class2.html
+
+ # Loop over the neighbors of the central atom in each improper
+ # interaction and collect all the Mi and Ti parameters. Collect
+ # them in the order they appear in the formula for the Eaa
+ # term as it appears in the documentation for improper_style class2:
+ #
+ # http://lammps.sandia.gov/doc/improper_class2.html
+ #
+ # Eaa = M1 (Tijk - T0)(Tkjl - T2) + #common leaf node: k (index 2)
+ # M2 (Tijk - T0)(Tijl - T1) + #common leaf node: i (index 0)
+ # M3 (Tijl - T1)(Tkjl - T2) #common leaf node: l (index 3)
+ # (I'm trying to match the variable names used in this web page
+ # I wish the author had chosen the M1,M2,M3, T1,T2,T3 order in more
+ # symmetric way, or at least in a way that makes more sense to me.)
+
+ #angle_name_l = SortByEnds([atom_names[0], atom_names[1], atom_names[2]])
+ #angle_name = EncodeInteractionName(angle_name_l, is_auto)
+ #theta01 = angle2theta0_or[angle_name]
+ angle_data = LookupBondAngle(a1, a2, a3,
+ atom2equiv_angle,
+ angle2theta0_or,
+ [atom2auto_improperend,
+ atom2auto_impropercenter,
+ atom2auto_improperend],
+ angle2theta0_auto_or)
+ if angle_data == None:
+ # Save time by only continuing if an angle was
+ # found between a1, a2, a3
+ continue
+ theta0s[0], aatoms[0], a_is_auto[0] = angle_data
+
+
+ for a4 in sorted(list(atom_combos[3])):
+ theta0s[1] = theta0s[2] = '0.0'
+ aatoms[1] = aatoms[2] = ['', '','']
+
+ #angle_name_l = SortByEnds(aatoms[0])
+ #angle_name = EncodeInteractionName(angle_name_l[0], is_auto)
+
+ #theta02 = angle2theta0_or[angle_name]
+ angle_data = LookupBondAngle(a1, a2, a4,
+ atom2equiv_angle,
+ angle2theta0_or,
+ [atom2auto_improperend,
+ atom2auto_impropercenter,
+ atom2auto_improperend],
+ angle2theta0_auto_or)
+ if angle_data == None:
+ # Save time by only continuing if an angle was
+ # found between a1, a2, a4
+ continue
+ theta0s[1], aatoms[1], a_is_auto[1] = angle_data
+
+ #angle_name_l = SortByEnds(aatoms[1])
+ #angle_name = EncodeInteractionName(angle_name_l, is_auto)
+
+
+ #theta03 = angle2theta0_or[angle_name]
+ angle_data = LookupBondAngle(a3, a2, a4,
+ atom2equiv_angle,
+ angle2theta0_or,
+ [atom2auto_improperend,
+ atom2auto_impropercenter,
+ atom2auto_improperend],
+ angle2theta0_auto_or)
+ if angle_data == None:
+ # Save time by only continuing if an angle was
+ # found between a3, a2, a4
+ continue
+ theta0s[2], aatoms[2], a_is_auto[2] = angle_data
+
+
+ # The following asserts checks that the two theta0s
+ # are defined whenever the corresponding M is defined.
+ # (Note: The order is LAMMPS-implementation specific.
+ # See http://lammps.sandia.gov/doc/improper_class2.html)
+ assert((float(theta0s[0]) != 0) or (float(M1) == 0))
+ assert((float(theta0s[2]) != 0) or (float(M1) == 0))
+ assert((float(theta0s[0]) != 0) or (float(M2) == 0))
+ assert((float(theta0s[1]) != 0) or (float(M2) == 0))
+ assert((float(theta0s[1]) != 0) or (float(M3) == 0))
+ assert((float(theta0s[2]) != 0) or (float(M3) == 0))
+
+ #angle_name_l = SortByEnds(aatoms[2])
+ #angle_name = EncodeInteractionName(angle_name_l, is_auto)
+
+
+ imp_name_full = (imp_name_orig + ',' +
+ EncodeInteractionName(aatoms[0], a_is_auto[0]) + ',' +
+ EncodeInteractionName(aatoms[1], a_is_auto[1]) + ',' +
+ EncodeInteractionName(aatoms[2], a_is_auto[2]))
+
+ #if imp_name_orig in improper2params_or[imsym][imp_name_orig]:
+ improper2params[imsym][imp_name_full] = ' '.join(improper2params_or[imsym][imp_name_orig])
+ #else:
+ # improper2params[imsym][imp_name_full] = '0.0 0.0'
+
+ #if imp_name_orig in improper2cross:
+ improper2class2_aa[imsym][imp_name_full] = \
+ (str(M1)+' '+str(M2)+' '+str(M3)+' '+
+ str(theta0s[0])+' '+str(theta0s[1])+' '+str(theta0s[2]))
+ #else:
+ # improper2class2_aa[imsym][imp_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0'
+ # improper2ver_aa_or[imsym][imp_name_orig] = improper2ver_or[imsym][imp_name_orig]
+ # improper2ref_aa_or[imsym][imp_name_orig] = improper2ref_or[imsym][imp_name_orig]
+
+ improper2priority_aa = \
+ DetermineNumericPriority(is_auto,
+ aatoms[0] + aatoms[1] + aatoms[2],
+ float(improper2ver_aa_or[imsym][imp_name_orig]))
+ improper2ver_aa[imsym][imp_name_full] = improper2ver_aa_or[imsym][imp_name_orig]
+ improper2ref_aa[imsym][imp_name_full] = improper2ref_aa_or[imsym][imp_name_orig]
+
+
+ version = max((improper2ver_or[imsym][imp_name_orig],
+ improper2ver_aa_or[imsym][imp_name_orig]))
+ improper2style[imsym][imp_name_full] = 'class2'
+ improper2ref[imsym][imp_name_full] = improper2ref_or[imsym][imp_name_orig]
+ improper2ver[imsym][imp_name_full] = version
+ improper2priority[imsym][imp_name_full] = \
+ (is_auto,
+ improper_is_secondary_or[imsym][imp_name_orig],
+ improper2priority_or[imsym][imp_name_orig],
+ improper2priority_aa)
+
+ if len(improper2params) > num_impropers:
+ sys.stderr.write('DEBUG: improper['+imp_name_full+']:\n'
+ 'theta0 = ('
+ +theta0s[0]+','+theta0s[1]+','+theta0s[2]+')\n')
+ sys.stderr.write('DEBUG: num_impropers = len(improper2params) = '
+ +str(len(improper2params))+'\n')
+ num_impropers = len(improper2params)
+
+
+ found_at_least_one = True
+
+
+ if not found_at_least_one:
+ lines_warnings.append('# WARNING: Undefined rest angle (theta0) in improper: ' +
+ #'# the improper interaction between: ' +
+ ' '.join(atom_names)+'\n')
+ # Then we were unable to define cross terms for this interaction because
+ # at least one of the equilibrium rest angles could not be determined.
+ # This usually occurs because most of the .FRC files which are
+ # in circulation are incomplete. We have to handle this gracefully.
+ imp_name_full = (imp_name_orig + ',X,X,X,X,X,X,X,X,X')
+ reference = improper2ref_or[imsym][imp_name_orig]
+ version = improper2ver_or[imsym][imp_name_orig]
+ improper2ref[imsym][imp_name_full] = reference
+ improper2ver[imsym][imp_name_full] = version
+ improper2params[imsym][imp_name_full] = ' '.join(improper2params_or[imp_name_orig])
+ CONTINUEHERE
+ improper2style[imp_name_full] = 'class2'
+ improper2priority[imp_name_full] = improper2priority_or[imp_name_orig]
+ # substitute zeros for the cross term interactions
+ improper2class2_aa[imp_name_full] = '0.0 0.0 0.0 120.0 120.0 120.0'
+ improper2ref_aa[imp_name_full] = reference
+ improper2ver_aa[imp_name_full] = version
+
+
+
+
+
+ sys.stderr.write("done\n")
+ sys.stderr.write("Converting to moltemplate format...\n")
+
+
+
+
+
+ ##################### BEGIN WRITING FILE #####################
+
+
+
+
+
+ sys.stdout.write("# This file was generated automatically using:\n")
+ sys.stdout.write("# " + g_program_name + " " + " ".join(sys.argv[1:]) + "\n")
+ sys.stdout.write("\n\n")
+ sys.stdout.write(ffname + " {\n\n")
+
+ sys.stdout.write("\n"
+ " # AtomType Mass # \"Description\" (version, reference)\n\n")
+ sys.stdout.write(" write_once(\"Data Masses\") {\n")
+ for atype in atom2mass:
+ sys.stdout.write(" @atom:" + atype + " " + str(atom2mass[atype]))
+ sys.stdout.write(" # ")
+ if atype in atom2element:
+ sys.stdout.write(atom2element[atype] + ", ")
+ #sys.stdout.write(atom2descr[atype])
+ sys.stdout.write("\"" + atom2descr[atype] + "\"")
+ sys.stdout.write(" (")
+ if atype in atom2numbonds:
+ sys.stdout.write("nbonds="+str(atom2numbonds[atype])+", ")
+ sys.stdout.write("ver=" + atom2ver[atype] +
+ ", ref=" + atom2ref[atype])
+ sys.stdout.write(")\n")
+ sys.stdout.write(" } #(end of atom masses)\n\n\n")
+
+
+
+
+
+
+
+
+
+
+
+
+ sys.stdout.write(" # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------\n"
+ " # Each type of atom has a separate ID used for looking up bond parameters\n"
+ " # and a separate ID for looking up 3-body angle interaction parameters\n"
+ " # and a separate ID for looking up 4-body dihedral interaction parameters\n"
+ " # and a separate ID for looking up 4-body improper interaction parameters\n"
+ #" # (This is because there are several different types of sp3 carbon atoms\n"
+ #" # which have the same torsional properties when within an alkane molecule,\n"
+ #" # for example. If they share the same dihedral-ID, then this frees us\n"
+ #" # from being forced define separate dihedral interaction parameters\n"
+ #" # for all of them.)\n"
+ " # The complete @atom type name includes ALL of these ID numbers. There's\n"
+ " # no need to force the end-user to type the complete name of each atom.\n"
+ " # The \"replace\" command used below informs moltemplate that the short\n"
+ " # @atom names we have been using abovee are equivalent to the complete\n"
+ " # @atom names used below:\n\n")
+
+ for atype in atom2ffid:
+ #ffid = atype + "_ffid" + atom2ffid[atype]
+ sys.stdout.write(" replace{ @atom:" + atype +
+ " @atom:" + atom2ffid[atype] + " }\n")
+
+ sys.stdout.write("\n\n\n\n")
+
+
+ sys.stdout.write(" # --------------- Non-Bonded Interactions: ---------------------\n"
+ " # Syntax:\n"
+ " # pair_coeff AtomType1 AtomType2 pair_style_name parameters...\n\n")
+
+ sys.stdout.write(" write_once(\"In Settings\") {\n")
+
+ for atype in pair2params:
+ assert(atype in pair2style)
+ if IsAutoInteraction(bond_name):
+ assert(atype in atom2auto_pair)
+ if include_auto_equivalences:
+ sys.stdout.write(' pair_coeff @atom:*,ap' + atom2auto_pair[atype] +
+ ',aq*,ab*,aae*,aac*,ade*,adc*,aie*,aic*' +
+ ' @atom:*,ap' + atom2auto_pair[atype] +
+ ',aq*,ab*,aae*,aac*,ade*,adc*,aie*,aic* ' +
+ pair2style[atype] + ' ' +
+ pair2params[atype] +
+ ' # (ver=' + pair2ver[atype] +
+ ', ref=' +pair2ref[atype] + ')\n')
+ else:
+ continue
+ else:
+ assert(atype in atom2equiv_pair)
+ sys.stdout.write(' pair_coeff ' +
+ '@atom:*,p' + atom2equiv_pair[atype] + ',b*,a*,d*,i* ' +
+ '@atom:*,p' + atom2equiv_pair[atype] + ',b*,a*,d*,i* ' +
+ pair2style[atype] + ' ' +
+ pair2params[atype] +
+ ' # (ver=' + pair2ver[atype] +
+ ', ref=' +pair2ref[atype] + ')\n')
+ sys.stdout.write(" } #(end of pair_coeffs)\n\n\n\n")
+
+
+
+
+
+
+
+ ################# Print Charge By Bond Interactions ##################
+ charge_pair_priority_high_to_low = [x[0] for x in
+ sorted([x for x in reversed(charge_pair_priority.items())],
+ key=itemgetter(1),
+ reverse=True)]
+
+ if len(charge_pair_priority) > 0:
+ sys.stdout.write(" # ---------- Charge By Bond (a.k.a. \"bond equivalences\") ----------\n")
+ # Print rules for generating (2-body) "bond" interactions:
+ sys.stdout.write('\n\n\n'
+ ' write_once("Data Charge By Bond") {\n')
+ for bond_name in charge_pair_priority_high_to_low:
+ anames = ['*' if x=='X' else x
+ for x in ExtractANames(bond_name)]
+ # Did the user ask us to include "auto" interactions?
+ if IsAutoInteraction(bond_name):
+ if include_auto_equivalences:
+ sys.stdout.write(' @atom:*,ap*,aq' + anames[0] +
+ ',ab*,aae*,aac*,ade*,adc*,aie*,aic*' +
+ ' @atom:*,ap*,aq' + anames[1] +
+ ',ab*,aae*,aac*,ade*,adc*,aie*,aic*' +
+ ' ' + bond2chargepair[bond_name] +
+ " # (ver=" + charge_pair_ver[bond_name] +
+ ", ref=" + charge_pair_ref[bond_name] + ")\n")
+ else:
+ continue
+ else:
+ sys.stdout.write(' @atom:*,p*,b' + anames[0] + ',a*,d*,i* ' +
+ ' @atom:*,p*,b' + anames[1] + ',a*,d*,i* ' +
+ ' ' + bond2chargepair[bond_name] +
+ " # (ver=" + charge_pair_ver[bond_name] +
+ ", ref=" + charge_pair_ref[bond_name] + ")\n")
+ sys.stdout.write(' } #(end of Charge by Bond (bond equivalences))\n\n'
+ '\n\n\n\n')
+
+
+
+
+
+
+
+ ################# Print 2-body Bond Interactions ##################
+
+ bond_names_priority_high_to_low = [x[0] for x in
+ sorted([x for x in reversed(bond2priority.items())],
+ key=itemgetter(1),
+ reverse=True)]
+
+ if len(bond2priority) > 0:
+ sys.stdout.write(" # --------------- Bond Interactions: ---------------------\n")
+ sys.stdout.write('\n'
+ '\n'
+ ' # -- Rules for generating (2-body) "bond" interactions: --\n'
+ ' # BondType AtomType1 AtomType2\n')
+ sys.stdout.write('\n'
+ ' write_once("Data Bonds By Type')
+ if bond_symmetry_subgraph != '':
+ sys.stdout.write(' ('+bond_symmetry_subgraph+')')
+ sys.stdout.write('") {\n')
+ for bond_name in bond_names_priority_high_to_low:
+ if not (bond2style[bond_name] in
+ bond_styles_selected):
+ continue
+ anames = ['*' if x=='X' else x
+ for x in ExtractANames(bond_name)]
+ # Did the user ask us to include "auto" interactions?
+ if IsAutoInteraction(bond_name):
+ if include_auto_equivalences:
+ sys.stdout.write(' @bond:' + bond_name + ' ' +
+ ' @atom:*,ap*,aq*,ab' + anames[0] +
+ ',aae*,aac*,ade*,adc*,aie*,aic*' +
+ ' @atom:*,ap*,aq*,ab' + anames[1] +
+ ',aae*,aac*,ade*,adc*,aie*,aic*' +
+ '\n')
+ else:
+ continue
+ else:
+ sys.stdout.write(' @bond:' + bond_name + ' ' +
+ ' @atom:*,b' + anames[0] + ',a*,d*,i* ' +
+ ' @atom:*,b' + anames[1] + ',a*,d*,i* ' +
+ '\n')
+
+ sys.stdout.write(' } # end of "Data Bonds By Type" section\n'
+ '\n')
+
+ # Print the force-field parameters for these bond interactions:
+ sys.stdout.write('\n\n'
+ ' # ------------ Bond Parameters: ----------\n')
+ sys.stdout.write(' # For an explanation of these parameters, visit:\n')
+ for bond_style in bond_styles:
+ if not (bond_style in bond_styles_selected):
+ continue
+ sys.stdout.write(' # '+bond_style2docs[bond_style]+'\n')
+ sys.stdout.write('\n'
+ ' # Syntax: \n'
+ ' # bond_coeff BondTypeName BondStyle parameters...\n\n')
+ sys.stdout.write('\n'
+ ' write_once("In Settings") {\n')
+ for bond_name in bond_names_priority_high_to_low:
+ if not (bond2style[bond_name] in
+ bond_styles_selected):
+ continue
+ # Did the user ask us to include "auto" interactions?
+ if (IsAutoInteraction(bond_name) and
+ (not include_auto_equivalences)):
+ continue
+ sys.stdout.write(' bond_coeff @bond:'+bond_name+' '+
+ bond2style[bond_name] + ' ' +
+ bond2params[bond_name] +
+ " # (ver=" + bond2ver[bond_name] +
+ ", ref=" +bond2ref[bond_name] + ")\n")
+
+ sys.stdout.write(' } # end of bond_coeff commands\n'
+ '\n\n')
+
+
+
+
+
+
+ ################# Print 3-body Angle Interactions ##################
+
+ ang_names_priority_high_to_low = [x[0] for x in
+ sorted([x for x in reversed(angle2priority.items())],
+ key=itemgetter(1),
+ reverse=True)]
+
+ ang_name_abbr = {} #optional abbreviated name for each interaction
+ ang_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names
+
+ if len(angle2priority) > 0:
+ sys.stdout.write(" # --------------- Angle Interactions: ---------------------\n")
+ sys.stdout.write('\n'
+ '\n'
+ ' # -- Rules for generating (3-body) "angle" interactions: --\n'
+ ' # AngleType AtomType1 AtomType2 AtomType3 [BondType1 BondType2]\n')
+ sys.stdout.write('\n'
+ ' write_once("Data Angles By Type')
+ if angle_symmetry_subgraph != '':
+ sys.stdout.write(' ('+angle_symmetry_subgraph+')')
+ sys.stdout.write('") {\n')
+ for angle_name in ang_names_priority_high_to_low:
+ if not (angle2style[angle_name] in
+ angle_styles_selected):
+ continue
+ anames = ['*' if x=='X' else x
+ for x in ExtractANames(angle_name)]
+
+ angle_is_auto = IsAutoInteraction(angle_name)
+ if angle2style[angle_name] == 'class2':
+ anm = [a for a in map(DecodeAName, anames)]
+ bnames = [[a for a in map(DecodeAName, anames[3:5])],
+ [a for a in map(DecodeAName, anames[5:7])]]
+ bond_is_auto1 = IsAutoInteraction(anames[3])
+ bond_is_auto2 = IsAutoInteraction(anames[5])
+
+ if ((angle_is_auto or bond_is_auto1 or bond_is_auto2) and
+ (not include_auto_equivalences)):
+ continue
+
+ # Can we ignore "auto" interactions?
+ # (If so, life is much easier)
+ if not (angle_is_auto or bond_is_auto1 or bond_is_auto2):
+ if angle2style[angle_name] == 'class2':
+ assert(bnames[0][1] == bnames[1][0])
+ # Optional: Shorten the angle name since some of the atom's bond names are redundant:
+ ang_name_abbr[angle_name] = EncodeInteractionName(map(EncodeAName,
+ anm[0:3] +
+ #[anm[3],anm[4],anm[6]],
+ [bnames[0][0],bnames[0][1],bnames[1][1]]),
+ angle_is_auto)
+ sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' +
+ ' @atom:*,p*,b'+bnames[0][0]+',a'+anames[0]+',d*,i* ' +
+ ' @atom:*,p*,b'+bnames[0][1]+',a'+anames[1]+',d*,i* ' +
+ ' @atom:*,p*,b'+bnames[1][1]+',a'+anames[2]+',d*,i*'
+ '\n')
+ else:
+ ang_name_abbr[angle_name] = angle_name
+ sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' +
+ ' @atom:*,p*,b*,a'+anames[0]+',d*,i* ' +
+ ' @atom:*,p*,b*,a'+anames[1]+',d*,i* ' +
+ ' @atom:*,p*,b*,a'+anames[2]+',d*,i*'
+ '\n')
+ else:
+ # Consider "auto" interactions and "auto" atom equivalences
+ ang_name_abbr[angle_name] = angle_name #(full name)
+ sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ')
+
+ if angle2style[angle_name] == 'class2':
+
+ bshared = 'b*' #(default. overidden below)
+ abshared = 'ab*' #(default. overidden below)
+
+ if angle_is_auto:
+ a1 = a2 = a3 = 'a*' #Then, dont use regular equivalences for these atoms.
+ aa1 = 'aae' + anames[0] + ',aac*' #Instead use the corresponding "auto" equivalence names
+ aa2 = 'aae*,aac*' + anames[1] #for these atoms. (There are different auto equivalence names depending
+ aa3 = 'aae' + anames[2] + ',aac*' #on if the atom appears in the center (c) or end(e) of the 3-body angle)
+ else:
+ a1 = 'a' + anames[0] #In this case, use use (regular) equivalence names
+ a2 = 'a' + anames[1] #for these atoms
+ a3 = 'a' + anames[2]
+ aa1 = aa2 = aa3 = 'aae*,aac*'
+
+ if not bond_is_auto1:
+ b11 = 'b' + bnames[0][0] #(bond atom equivalent name)
+ b12 = 'b' + bnames[0][1] #(bond atom equivalent name)
+ bshared = 'b' + bnames[0][1] #(bond atom equivalent name)
+ ab11 = ab12 = 'ab*'
+ else:
+ b11 = b12 = 'b*'
+ ab11 = 'ab' + bnames[0][0] #(auto bond atom name)
+ ab12 = 'ab' + bnames[0][1] #(auto bond atom name)
+ abshared = 'ab' + bnames[0][1] #(auto bond atom name)
+ # print atom 1 information:
+ sys.stdout.write(' @atom:*,p*,'+b11+','+a1+',d*,i*,' +
+ 'ap*,aq*,'+ab11+','+aa1+
+ ',ade*,adc*,aie*,aic*')
+ if not bond_is_auto2:
+ b21 = 'b' + bnames[1][0] #(bond atom equivalent name)
+ b22 = 'b' + bnames[1][1] #(bond atom equivalent name)
+ assert((bshared == 'b*') or (bshared == 'b' + bnames[1][0]))
+ bshared = 'b' + bnames[1][0]
+ ab21 = ab22 = 'ab*'
+ else:
+ b21 = b22 = 'b*'
+ ab21 = 'ab' + bnames[1][0] #(auto bond atom name)
+ ab22 = 'ab' + bnames[1][1] #(auto bond atom name)
+ assert((abshared == 'ab*') or (abshared == 'ab' + bnames[1][0]))
+ abshared = 'ab' + bnames[1][0]
+ # print atom 2 information:
+ sys.stdout.write(' @atom:*,p*,'+bshared+','+a2+',d*,i*,' +
+ 'ap*,aq*,'+abshared+','+aa2+
+ ',ade*,adc*,aie*,aic*')
+ # print atom 3 information:
+ sys.stdout.write(' @atom:*,p*,'+b22+','+a3+',d*,i*,' +
+ 'ap*,aq*,'+ab22+','+aa3+
+ ',ade*,adc*,aie*,aic*')
+ sys.stdout.write('\n')
+ else:
+ sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' +
+ ' @atom:*,p*,b*,d*,i*,' +
+ 'ap*,aq*,ab*,aae'+anames[0]+'aac*,ade*,adc*,aie*,aic* '
+ ' @atom:*,p*,b*,d*,i*,' +
+ 'ap*,aq*,ab*,aae*,aac'+anames[1]+',ade*,adc*,aie*,aic* '
+ ' @atom:*,p*,b*,d*,i*,' +
+ 'ap*,aq*,ab*,aae'+anames[2]+'aac*,ade*,adc*,aie*,aic* '
+ '\n')
+
+ assert(ang_name_abbr[angle_name] not in ang_name_abbr_used)
+ ang_name_abbr_used.add(ang_name_abbr[angle_name])
+
+ sys.stdout.write(' } # end of "Data Angles By Type" section\n'
+ '\n')
+
+ # Print the force-field parameters for these angle interactions:
+ sys.stdout.write('\n\n'
+ ' # ------- Angle Force Field Parameters: -------')
+ sys.stdout.write(' # For an explanation of these parameters, visit:\n')
+ for angle_style in angle_styles:
+ if not (angle_style in angle_styles_selected):
+ continue
+ sys.stdout.write(' # '+angle_style2docs[angle_style]+'\n')
+ sys.stdout.write('\n'
+ ' # Syntax: \n'
+ ' # angle_coeff AngleTypeName AngleStyle parameters...\n\n')
+ sys.stdout.write('\n'
+ ' write_once("In Settings") {\n')
+ for angle_name in ang_names_priority_high_to_low:
+ anames = ['*' if x=='X' else x
+ for x in ExtractANames(angle_name)]
+ if not (angle2style[angle_name] in
+ angle_styles_selected):
+ continue
+
+
+ # Did the user ask us to include "auto" interactions?
+ #if (IsAutoInteraction(angle_name) and
+ # (not include_auto_equivalences)):
+ # continue
+ # the if statement above is covered by the following:
+ if angle_name not in ang_name_abbr:
+ continue
+
+ sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+
+ angle2style[angle_name] + ' ' +
+ angle2params[angle_name] +
+ " # (ver=" + angle2ver[angle_name] +
+ ", ref=" + angle2ref[angle_name] + ")\n")
+ if angle_name in angle2class2_bb:
+ sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+
+ angle2style[angle_name] + ' bb ' +
+ angle2class2_bb[angle_name] +
+ " # (ver=" + angle2ver_bb[angle_name] +
+ ", ref=" + angle2ref_bb[angle_name] + ")\n")
+
+ assert(angle_name in angle2class2_ba)
+ sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+
+ angle2style[angle_name] + ' ba ' +
+ angle2class2_ba[angle_name] +
+ " # (ver=" + angle2ver_ba[angle_name] +
+ ", ref=" + angle2ref_ba[angle_name] + ")\n")
+ sys.stdout.write(' } # end of angle_coeff commands\n'
+ '\n\n')
+
+
+
+
+
+
+
+ ################# Print 4-body Dihedral Interactions ##################
+
+ dih_names_priority_high_to_low = [x[0] for x in
+ sorted([x for x in reversed(dihedral2priority.items())],
+ key=itemgetter(1),
+ reverse=True)]
+
+ dih_name_abbr = {} #optional abbreviated name for each interaction
+ dih_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names
+
+ if len(dih_names_priority_high_to_low) > 0:
+ sys.stdout.write(' # --------------- Dihedral Interactions: ---------------------\n')
+ sys.stdout.write('\n'
+ '\n'
+ ' # -- Rules for generating (4-body) "dihedral" interactions: --\n'
+ ' # DihedralType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]\n')
+ sys.stdout.write('\n\n'
+ ' write_once("Data Dihedrals By Type')
+ if dihedral_symmetry_subgraph != '':
+ sys.stdout.write(' ('+dihedral_symmetry_subgraph+')')
+ sys.stdout.write('") {\n')
+
+
+
+ for dihedral_name in dih_names_priority_high_to_low:
+ if not (dihedral2style[dihedral_name] in
+ dihedral_styles_selected):
+ continue
+ anames = ['*' if x=='X' else x
+ for x in ExtractANames(dihedral_name)]
+
+ dihedral_is_auto = IsAutoInteraction(dihedral_name)
+ if dihedral2style[dihedral_name] == 'class2':
+ anm = [a for a in map(DecodeAName, anames)]
+ bnames = [[a for a in map(DecodeAName, anames[4:6])],
+ [a for a in map(DecodeAName, anames[6:8])],
+ [a for a in map(DecodeAName, anames[8:10])]]
+ bond_is_auto1 = IsAutoInteraction(anames[4])
+ bond_is_auto2 = IsAutoInteraction(anames[6])
+ bond_is_auto3 = IsAutoInteraction(anames[8])
+ ang_names = [[a for a in map(DecodeAName, anames[10:13])],
+ [a for a in map(DecodeAName, anames[13:16])]]
+ angle_is_auto1 = IsAutoInteraction(anames[10])
+ angle_is_auto2 = IsAutoInteraction(anames[13])
+
+ if ((dihedral_is_auto or
+ angle_is_auto1 or angle_is_auto2 or
+ bond_is_auto1 or bond_is_auto2 or bond_is_auto3) and
+ (not include_auto_equivalences)):
+ continue
+
+ # Can we ignore "auto" interactions?
+ # (If so, life is much easier)
+ if not (dihedral_is_auto or
+ angle_is_auto1 or angle_is_auto2 or
+ bond_is_auto1 or bond_is_auto2 or bond_is_auto3):
+
+ if dihedral2style[dihedral_name] == 'class2':
+ assert(bnames[0][1] == bnames[1][0])
+ assert(bnames[1][1] == bnames[2][0])
+ assert(ang_names[0][1] == ang_names[1][0])
+ assert(ang_names[0][2] == ang_names[1][1])
+
+ # Optional: Shorten the dihedral name since some of the atom's bond names are redundant:
+ dih_name_abbr[dihedral_name] = EncodeInteractionName(map(EncodeAName,
+ anm[0:4] +
+ #[bnames[0][0], bnames[0][1],
+ # bnames[1][1], bnames[2][1]]
+ [anm[4],anm[5],anm[7],anm[9]]+
+ #[ang_names[0][0],
+ # ang_names[0][1],
+ # ang_names[0][2],
+ # ang_names[1][2]]
+ [anm[10],anm[11],anm[12],anm[15]]),
+ is_auto)
+
+ sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' +
+ ' @atom:*,p*,b'+bnames[0][0]+',a'+ang_names[0][0]+',d'+anames[0]+',i* ' +
+ ' @atom:*,p*,b'+bnames[0][1]+',a'+ang_names[0][1]+',d'+anames[1]+',i* ' +
+ ' @atom:*,p*,b'+bnames[1][1]+',a'+ang_names[0][2]+',d'+anames[2]+',i* '
+ ' @atom:*,p*,b'+bnames[2][1]+',a'+ang_names[1][2]+',d'+anames[3]+',i*'
+ '\n')
+ else:
+ dih_name_abbr[dihedral_name] = dihedral_name
+ sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' +
+ ' @atom:*,p*,b*,a*,d'+anames[0]+',i* ' +
+ ' @atom:*,p*,b*,a*,d'+anames[1]+',i* ' +
+ ' @atom:*,p*,b*,a*,d'+anames[2]+',i* '
+ ' @atom:*,p*,b*,a*,d'+anames[3]+',i*' +
+ '\n')
+ else:
+ # Consider "auto" interactions and "auto" atom equivalences
+ dih_name_abbr[dihedral_name] = dihedral_name #(full name)
+ sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ')
+
+ if dihedral2style[dihedral_name] == 'class2':
+
+ # equivalent names of atoms shared by more than one bond:
+ # (names ending in * mean they were unspecified for this
+ # dihedral interaction. By default, this is the case.)
+ bshared1 = 'b*' #(default. overidden below)
+ bshared2 = 'b*' #(default. overidden below)
+ abshared1 = 'ab*' #(default. overidden below)
+ abshared2 = 'ab*' #(default. overidden below)
+
+ # equivalent names of atoms shared by more than one angle interaction:
+ # (names ending in * mean they were unspecified for this
+ # dihedral interaction. By default, this is the case.)
+ ashared1 = 'a*' #(default. overidden below)
+ ashared2 = 'a*' #(default. overidden below)
+ aac_shared1 = 'aac*' #(default. overidden below)
+ aae_shared1 = 'aae*' #(default. overidden below)
+ aac_shared2 = 'aac*' #(default. overidden below)
+ aae_shared2 = 'aae*' #(default. overidden below)
+
+ if dihedral_is_auto:
+ d1 = d2 = d3 = d4 = 'd*' #Then, dont use regular equivalences for these atoms.
+ ad1 = 'ade' + anames[0] + ',adc*' #Instead use the corresponding "auto"
+ ad2 = 'ade*,adc*' + anames[1] #equivalence names for these atoms.
+ ad3 = 'ade*,adc*' + anames[1] #(There are different auto equivalence names depending upon
+ ad4 = 'ade' + anames[2] + ',adc*' # if the atom appears in the center (c) or end(e) of the dihedral)
+ else:
+ d1 = 'd' + anames[0] # In this case, use use (regular) equivalence names
+ d2 = 'd' + anames[1] # for these atoms
+ d3 = 'd' + anames[2]
+ d4 = 'd' + anames[3]
+ ad1 = ad2 = ad3 = ad4 = 'ade*,adc*'
+
+ if not bond_is_auto1:
+ b11 = 'b' + bnames[0][0] #(bond atom equivalent name)
+ b12 = 'b' + bnames[0][1] #(bond atom equivalent name)
+ bshared1 = 'b' + bnames[0][1] #(bond atom equivalent name)
+ ab11 = ab12 = 'ab*'
+ else:
+ b11 = b12 = 'b*'
+ ab11 = 'ab' + bnames[0][0] #(auto bond atom name)
+ ab12 = 'ab' + bnames[0][1] #(auto bond atom name)
+ abshared1 = 'ab' + bnames[0][1] #(auto bond atom name)
+
+ if not bond_is_auto2:
+ b21 = 'b' + bnames[1][0] #(bond atom equivalent name)
+ b22 = 'b' + bnames[1][1] #(bond atom equivalent name)
+ assert((bshared1 == 'b*') or (bshared1 == 'b' + bnames[1][0]))
+ bshared1 = 'b' + bnames[1][0] #(bond atom equivalent name)
+ assert((bshared2 == 'b*') or (bshared2 == 'b' + bnames[1][1]))
+ bshared2 = 'b' + bnames[1][1] #(bond atom equivalent name)
+ ab21 = ab22 = 'ab*'
+ else:
+ b21 = b22 = 'b*'
+ ab21 = 'ab' + bnames[1][0] #(auto bond atom name)
+ ab22 = 'ab' + bnames[1][1] #(auto bond atom name)
+ assert((abshared1 == 'ab*') or (abshared1 == 'ab' + bnames[1][0]))
+ abshared1 = 'ab' + bnames[1][0] #(auto bond atom name)
+ assert((abshared2 == 'ab*') or (abshared2 == 'ab' + bnames[1][1]))
+ abshared2 = 'ab' + bnames[1][1] #(auto bond atom name)
+
+ if not bond_is_auto3:
+ b31 = 'b' + bnames[2][0] #(bond atom equivalent name)
+ b32 = 'b' + bnames[2][1] #(bond atom equivalent name)
+ assert((bshared2 == 'b*') or (bshared2 == 'b' + bnames[2][0]))
+ bshared2 = 'b' + bnames[2][0] #(bond atom equivalent name)
+ ab31 = ab32 = 'ab*'
+ else:
+ b31 = b32 = 'b*'
+ ab31 = 'ab' + bnames[2][0] #(auto bond atom name)
+ ab32 = 'ab' + bnames[2][1] #(auto bond atom name)
+ assert((abshared2 == 'ab*') or (abshared2 == 'ab' + bnames[2][0]))
+ abshared2 = 'ab' + bnames[2][0] #(auto bond atom name)
+
+ if not angle_is_auto1:
+ a11 = 'a' + ang_names[0][0] #(angle atom equivalent name)
+ a12 = 'a' + ang_names[0][1] #(angle atom equivalent name)
+ a13 = 'a' + ang_names[0][2] #(angle atom equivalent name)
+ ashared1 = 'a' + ang_names[0][1] #(angle atom equivalent name)
+ ashared2 = 'a' + ang_names[0][2] #(angle atom equivalent name)
+ aa11 = 'aae*,aac*'
+ aa12 = 'aae*,aac*'
+ aa13 = 'aae*,aac*'
+ else:
+ a11 = a12 = a13 = 'a*'
+ aa11 = 'aae'+ang_names[0][0]+'aac*' #(auto angle atom name)
+ aa12 = 'aae*,aac'+ang_names[0][1] #(auto angle atom name)
+ aa13 = 'aae'+ang_names[0][2]+'aac*' #(auto angle atom name)
+ aac_shared1 = 'aac'+ang_names[0][1] #(auto angle atom name)
+ aae_shared2 = 'aae'+ang_names[0][2] #(auto angle atom name)
+
+ if not angle_is_auto2:
+ a21 = 'a' + ang_names[1][0] #(angle atom equivalent name)
+ a22 = 'a' + ang_names[1][1] #(angle atom equivalent name)
+ a23 = 'a' + ang_names[1][2] #(angle atom equivalent name)
+ assert((ashared1 == 'a*') or (ashared1 == 'a' + ang_names[1][0]))
+ ashared1 = 'a' + ang_names[1][0] #(angle atom equivalent name)
+ assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[1][1]))
+ ashared2 = 'a' + ang_names[1][1] #(angle atom equivalent name)
+ aa21 = 'aae*,aac*'
+ aa22 = 'aae*,aac*'
+ aa23 = 'aae*,aac*'
+ else:
+ a21 = a22 = a23 = 'a*'
+ aa21 = 'aae'+ang_names[1][0]+',aac*' #(auto angle atom name)
+ aa22 = 'aae*,aac'+ang_names[1][1] #(auto angle atom name)
+ aa23 = 'aae'+ang_names[1][2]+',aac*' #(auto angle atom name)
+ aae_shared1 = 'aae'+ang_names[1][0] #(auto angle atom name)
+ aac_shared2 = 'aac'+ang_names[1][1] #(auto angle atom name)
+
+
+ # print atom 1 information:
+ sys.stdout.write(' @atom:*,p*,'+b11+','+a11+','+d1+',i*,' +
+ 'ap*,aq*,'+ab11+','+aa11+',' +
+ ad1+',aie*,aic*')
+ # print atom 2 information:
+ sys.stdout.write(' @atom:*,p*,'+bshared1+','+ashared1+','+d2+',i*,' +
+ 'ap*,aq*,'+abshared1+','+aae_shared1+','+aac_shared1+',' +
+ ad2+',aie*,aic*')
+ # print atom 3 information:
+ sys.stdout.write(' @atom:*,p*,'+bshared2+','+ashared2+','+d3+',i*,' +
+ 'ap*,aq*,'+abshared2+','+aae_shared2+','+aac_shared2+',' +
+ ad3+',aie*,aic*')
+ # print atom 4 information:
+ sys.stdout.write(' @atom:*,p*,'+b32+','+a23+','+d4+',i*,' +
+ 'ap*,aq*,'+ab32+','+aa23+',' +
+ ad4+',aie*,aic*')
+ sys.stdout.write('\n')
+ else:
+ assert(dihedral_is_auto) #(so we should use "auto" equivalence names for these atoms)
+ sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' +
+ ' @atom:*,p*,b*,d*,i*,' +
+ 'ap*,aq*,ab*,aae*,aac*,ade'+anames[0]+',adc*,aie*,aic* '
+ ' @atom:*,p*,b*,d*,i*,' +
+ 'ap*,aq*,ab*,aae*,aac*,ade*,adc'+anames[1]+',aie*,aic* '
+ ' @atom:*,p*,b*,d*,i*,' +
+ 'ap*,aq*,ab*,aae*,aac*,ade*,adc'+anames[2]+',aie*,aic* '
+ ' @atom:*,p*,b*,d*,i*,' +
+ 'ap*,aq*,ab*,aae*,aac*,ade'+anames[3]+',adc*,aie*,aic* '
+ '\n')
+
+
+
+
+ assert(dih_name_abbr[dihedral_name] not in dih_name_abbr_used)
+ dih_name_abbr_used.add(dih_name_abbr[dihedral_name])
+
+ sys.stdout.write(' } # end of "Data Dihedrals By Type" section\n'
+ '\n')
+
+ # Print the force-field parameters for these dihedral interactions:
+ sys.stdout.write('\n\n'
+ ' # ------- Dihedral Force Field Parameters: -------\n')
+ sys.stdout.write(' # For an explanation of these parameters, visit:\n')
+ for dihedral_style in dihedral_styles:
+ if not (dihedral_style in dihedral_styles_selected):
+ continue
+ sys.stdout.write(' # '+dihedral_style2docs[dihedral_style]+'\n')
+ sys.stdout.write('\n'
+ ' # Syntax: \n'
+ ' # dihedral_coeff DihedralTypeName DihedralStyle parameters...\n\n')
+ sys.stdout.write('\n'
+ ' write_once("In Settings") {\n')
+ for dihedral_name in dih_names_priority_high_to_low:
+ anames = ['*' if x=='X' else x
+ for x in ExtractANames(dihedral_name)]
+ #if (len(anames) == 4) and dihedral2style[dihedral_name] == 'class2':
+ # continue
+ if not (dihedral2style[dihedral_name] in
+ dihedral_styles_selected):
+ continue
+
+ # Did the user ask us to include "auto" interactions?
+ #if (IsAutoInteraction(dihedral_name) and
+ # (not include_auto_equivalences)):
+ # continue
+ # the if statement above is covered by the following:
+ if dihedral_name not in dih_name_abbr:
+ continue
+
+ sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+
+ dihedral2style[dihedral_name] + ' ' +
+ dihedral2params[dihedral_name] +
+ " # (ver=" + dihedral2ver[dihedral_name] +
+ ", ref=" + dihedral2ref[dihedral_name] + ")\n")
+ if dihedral_name in dihedral2class2_mbt:
+ sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+
+ dihedral2style[dihedral_name] + ' mbt ' +
+ dihedral2class2_mbt[dihedral_name] +
+ " # (ver=" + dihedral2ver_mbt[dihedral_name] +
+ ", ref=" + dihedral2ref_mbt[dihedral_name] + ")\n")
+
+ assert(dihedral_name in dihedral2class2_ebt)
+ sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+
+ dihedral2style[dihedral_name] + ' ebt ' +
+ dihedral2class2_ebt[dihedral_name] +
+ " # (ver=" + dihedral2ver_ebt[dihedral_name] +
+ ", ref=" + dihedral2ref_ebt[dihedral_name] + ")\n")
+
+ assert(dihedral_name in dihedral2class2_at)
+ sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+
+ dihedral2style[dihedral_name] + ' at ' +
+ dihedral2class2_at[dihedral_name] +
+ " # (ver=" + dihedral2ver_at[dihedral_name] +
+ ", ref=" + dihedral2ref_at[dihedral_name] + ")\n")
+
+ assert(dihedral_name in dihedral2class2_aat)
+ sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+
+ dihedral2style[dihedral_name] + ' aat ' +
+ dihedral2class2_aat[dihedral_name] +
+ " # (ver=" + dihedral2ver_aat[dihedral_name] +
+ ", ref=" + dihedral2ref_aat[dihedral_name] + ")\n")
+ assert(dihedral_name in dihedral2class2_bb13)
+ sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+
+ dihedral2style[dihedral_name] + ' bb13 ' +
+ dihedral2class2_bb13[dihedral_name] +
+ " # (ver=" + dihedral2ver_bb13[dihedral_name] +
+ ", ref=" + dihedral2ref_bb13[dihedral_name] + ")\n")
+ sys.stdout.write(' } # end of dihedral_coeff commands\n'
+ '\n\n')
+
+
+
+
+
+ ################# Print 4-body Improper Interactions ##################
+
+ imp_names_priority_high_to_low = [x[0] for x in
+ sorted([x for x in reversed(improper2priority.items())],
+ key=itemgetter(1),
+ reverse=True)]
+
+ imp_name_abbr = {} #optional abbreviated name for each interaction
+ imp_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names
+
+ if len(imp_names_priority_high_to_low) > 0:
+ sys.stdout.write(" # --------------- Improper Interactions: ---------------------\n")
+ sys.stdout.write('\n'
+ '\n'
+ ' # -- Rules for generating (4-body) "improper" interactions: --\n'
+ ' # ImproperType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]\n')
+ sys.stdout.write('\n'
+ ' write_once("Data Impropers By Type')
+ if improper_symmetry_subgraph != '':
+ sys.stdout.write(' ('+improper_symmetry_subgraph+')')
+ sys.stdout.write('") {\n')
+ for improper_name in imp_names_priority_high_to_low:
+ if not (improper2style[improper_name] in
+ improper_styles_selected):
+ continue
+ anames = ['*' if x=='X' else x
+ for x in ExtractANames(improper_name)]
+ #if (len(anames) == 4) and improper2style[improper_name] == 'class2':
+ # continue
+ ang_names = [[a for a in map(DecodeAName, anames[4:7])],
+ [a for a in map(DecodeAName, anames[7:10])],
+ [a for a in map(DecodeAName, anames[10:13])]]
+ anm = [a for a in map(DecodeAName, anames)]
+
+ improper_is_auto = IsAutoInteraction(improper_name)
+ if improper2style[improper_name] == 'class2':
+ angle_is_auto1 = IsAutoInteraction(anames[4])
+ angle_is_auto2 = IsAutoInteraction(anames[7])
+ angle_is_auto3 = IsAutoInteraction(anames[10])
+
+ if ((improper_is_auto or
+ angle_is_auto1 or
+ angle_is_auto2 or
+ angle_is_auto3) and
+ (not include_auto_equivalences)):
+ continue
+
+ # Can we ignore "auto" interactions?
+ # (If so, life is much easier)
+ if not (improper_is_auto or
+ angle_is_auto1 or
+ angle_is_auto2 or
+ angle_is_auto3):
+ if improper2style[improper_name] == 'class2':
+ # NOTE: atom orderings here are LAMMPS implementation specific.
+ # http://lammps.sandia.gov/doc/improper_class2.html
+ #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k)
+ #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l)
+ #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l)
+ assert(ang_names[0][1] == ang_names[1][1] == ang_names[2][1])
+ assert(ang_names[0][0] == ang_names[1][0])
+ assert(ang_names[1][2] == ang_names[2][2])
+ assert(ang_names[2][0] == ang_names[0][2])
+
+ # Optional: Shorten the improper name since some of the atom's bond names are redundant:
+ imp_name_abbr[improper_name] = EncodeInteractionName(map(EncodeAName, anm[0:4] +
+ [ang_names[0][0],
+ ang_names[0][1],
+ ang_names[0][2],
+ ang_names[1][2]]),
+ #[anm[4],anm[5],anm[6],
+ #anm[9]],
+ improper_is_auto)
+ sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' +
+ ' @atom:*,p*,b*,a'+ang_names[0][0]+',d*,i' + anames[0] +
+ ' @atom:*,p*,b*,a'+ang_names[0][1]+',d*,i' + anames[1] +
+ ' @atom:*,p*,b*,a'+ang_names[0][2]+',d*,i' + anames[2] +
+ ' @atom:*,p*,b*,a'+ang_names[1][2]+',d*,i' + anames[3] +
+ '\n')
+ else:
+ imp_name_abbr[improper_name] = improper_name
+ sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' +
+ ' @atom:*,p*,b*,a*,d*,i' + anames[0] +
+ ' @atom:*,p*,b*,a*,d*,i' + anames[1] +
+ ' @atom:*,p*,b*,a*,d*,i' + anames[2] +
+ ' @atom:*,p*,b*,a*,d*,i' + anames[3] +
+ '\n')
+ else:
+ # Consider "auto" interactions and "auto" atom equivalences
+ imp_name_abbr[improper_name] = improper_name #(full name)
+ sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ')
+
+ if improper2style[improper_name] == 'class2':
+
+ #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k)
+ #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l)
+ #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l)
+
+ # default angle atom equivalence names:
+ ashared1 = 'a*' #(default for a1 <-> ang_names[0][0], ang_names[1][0])
+ ashared2 = 'a*' #(default for a2 <-> ang_names[0][1], ang_names[1][1], ang_names[2][1])
+ ashared3 = 'a*' #(default for a3 <-> ang_names[2][0], ang_names[0][2])
+ ashared4 = 'a*' #(default for a4 <-> ang_names[1][2], ang_names[2][2])
+
+ # default auto angle atom equivalence names:
+ aashared1 = 'aae*,aac*' #(default for a1 <-> ang_names[0][0], ang_names[1][0])
+ aashared2 = 'aae*,aac*' #(default for a2 <-> ang_names[0][1], ang_names[1][1], ang_names[2][1])
+ aashared3 = 'aae*,aac*' #(default for a3 <-> ang_names[2][0], ang_names[0][2])
+ aashared4 = 'aae*,aac*' #(default for a4 <-> ang_names[1][2], ang_names[2][2])
+
+ if improper_is_auto:
+ i1 = i2 = i3 = i4 = 'i*' #Then, dont use regular equivalences for these atoms.
+ ai1 = 'aie' + anames[0] + ',aic*' #Instead use the corresponding "auto" equivalence names
+ ai2 = 'aie*,aic*' + anames[1] #for these atoms. (There are different auto equivalence names depending
+ ai3 = 'aie' + anames[2] + ',aic*' #on if the atom appears in the center (c) or end(e)
+ ai4 = 'aie' + anames[3] + ',aic*'
+ else:
+ i1 = 'i' + anames[0] #In this case, use use (regular) equivalence names
+ i2 = 'i' + anames[1] #for these atoms
+ i3 = 'i' + anames[2]
+ i4 = 'i' + anames[3]
+ ai1 = ai2 = ai3 = 'aie*,aic*'
+
+ #For reference, LAMMPS-specific atom ordering:
+ #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k)
+ #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l)
+ #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l)
+ if not angle_is_auto1:
+ ashared1 = 'a' + ang_names[0][0]
+ ashared2 = 'a' + ang_names[0][1]
+ ashared3 = 'a' + ang_names[0][2]
+ else:
+ aashared1 = 'aae' + ang_names[0][0] + ',aac*'
+ aashared2 = 'aae*,aac' + ang_names[0][1]
+ aashared3 = 'aae' + ang_names[0][2] + ',aac*'
+
+ #For reference, LAMMPS-specific atom ordering:
+ #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k)
+ #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l)
+ #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l)
+ if not angle_is_auto2:
+ assert((ashared1 == 'a*') or (ashared1 == 'a' + ang_names[1][0]))
+ ashared1 = 'a' + ang_names[1][0]
+ assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[1][1]))
+ ashared2 = 'a' + ang_names[1][1]
+ ashared4 = 'a' + ang_names[1][2]
+ else:
+ assert((aashared1 == 'aae*,aac*') or (aashared1 == 'aae' + ang_names[1][0] + ',aac*'))
+ aashared1 = 'aae' + ang_names[1][0] + ',aac*'
+ assert((aashared2 == 'aae*,aac*') or (aashared2 == 'aae*,aac' + ang_names[1][1]))
+ aashared2 = 'aae*,aac' + ang_names[1][1]
+ aashared4 = 'aae' + ang_names[1][2] + ',aac*'
+
+ #For reference, LAMMPS-specific atom ordering:
+ #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k)
+ #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l)
+ #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l)
+ if not angle_is_auto3:
+ assert((ashared3 == 'a*') or (ashared3 == 'a' + ang_names[2][0]))
+ ashared3 = 'a' + ang_names[2][0]
+ assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[2][1]))
+ ashared2 = 'a' + ang_names[2][1]
+ assert((ashared4 == 'a*') or (ashared4 == 'a' + ang_names[2][2]))
+ ashared4 = 'a' + ang_names[2][2]
+ else:
+ assert((aashared3 == 'aae*,aac*') or (aashared3 == 'aae' + ang_names[2][0] + ',aac*'))
+ aashared3 = 'aae' + ang_names[2][0] + ',aac*'
+ assert((aashared2 == 'aae*,aac*') or (aashared2 == 'aae*,aac' + ang_names[2][1]))
+ aashared2 = 'aae*,aac' + ang_names[2][1]
+ assert((aashared4 == 'aae*,aac*') or (aashared4 == 'aae' + ang_names[2][2] + ',aac*'))
+ aashared4 = 'aae' + ang_names[2][2] + ',aac*'
+
+ # print atom 1 information:
+ sys.stdout.write(' @atom:*,p*,b*,'+ashared1+',d*,'+i1+','+
+ 'ap*,aq*,ab*,'+aashared1+',ad*,'+ai1)
+ # print atom 2 information:
+ sys.stdout.write(' @atom:*,p*,b*,'+ashared2+',d*,'+i2+','+
+ 'ap*,aq*,ab*,'+aashared2+',ad*,'+ai2)
+ # print atom 3 information:
+ sys.stdout.write(' @atom:*,p*,b*,'+ashared3+',d*,'+i3+','+
+ 'ap*,aq*,ab*,'+aashared3+',ad*,'+ai3)
+ # print atom 4 information:
+ sys.stdout.write(' @atom:*,p*,b*,'+ashared4+',d*,'+i4+','+
+ 'ap*,aq*,ab*,'+aashared4+',ad*,'+ai4)
+ sys.stdout.write('\n')
+ else:
+ sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' +
+ ' @atom:*,p*,b*,d*,i*,' +
+ 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[0]+',aic*'
+ ' @atom:*,p*,b*,d*,i*,' +
+ 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie*,aic'+anames[1]+
+ ' @atom:*,p*,b*,d*,i*,' +
+ 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[2]+',aic*'
+ ' @atom:*,p*,b*,d*,i*,' +
+ 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[3]+',aic*'
+ '\n')
+
+ assert(imp_name_abbr[improper_name] not in imp_name_abbr_used)
+ imp_name_abbr_used.add(imp_name_abbr[improper_name])
+
+
+
+
+ sys.stdout.write(' } # end of "Data Impropers By Type" section\n'
+ '\n')
+
+ # Print the force-field parameters for these improper interactions:
+ sys.stdout.write('\n\n'
+ ' # ------- Improper Force Field Parameters: -------\n')
+ sys.stdout.write(' # For an explanation of these parameters, visit:\n')
+ for improper_style in improper_styles:
+ if not (improper_style in improper_styles_selected):
+ continue
+ sys.stdout.write(' # '+improper_style2docs[improper_style]+'\n')
+ sys.stdout.write('\n'
+ '# Syntax: \n'
+ ' # improper_coeff ImproperTypeName ImproperStyle parameters...\n\n')
+ sys.stdout.write('\n'
+ ' write_once("In Settings") {\n')
+ for improper_name in imp_names_priority_high_to_low:
+ anames = ['*' if x=='X' else x
+ for x in ExtractANames(improper_name)]
+ #if (len(anames) == 4) and improper2style[improper_name] == 'class2':
+ # continue
+ # Optional: Shorten the angle name since some of the bnames are redundant:
+
+ is_auto = IsAutoInteraction(improper_name)
+
+ if not (improper2style[improper_name] in
+ improper_styles_selected):
+ continue
+
+ # Did the user ask us to include "auto" interactions?
+ #if (IsAutoInteraction(improper_name) and
+ # (not include_auto_equivalences)):
+ # continue
+ # the if statement above is covered by the following:
+ if improper_name not in imp_name_abbr:
+ continue
+
+ sys.stdout.write(' improper_coeff @improper:'+imp_name_abbr[improper_name]+' '+
+ improper2style[improper_name] + ' ' +
+ improper2params[improper_name] +
+ " # (ver=" + improper2ver[improper_name] +
+ ", ref=" + improper2ref[improper_name] + ")\n")
+ if improper_name in improper2class2_aa:
+ sys.stdout.write(' improper_coeff @improper:'+imp_name_abbr[improper_name]+' '+
+ improper2style[improper_name] + ' aa ' +
+ improper2class2_aa[improper_name] +
+ " # (ver=" + improper2ver_aa[improper_name] +
+ ", ref=" + improper2ref[improper_name] + ")\n")
+ sys.stdout.write(' } # end of improper_coeff commands\n'
+ '\n\n')
+
+
+
+ sys.stdout.write('\n\n\n\n'
+ ' # -------------------- Select LAMMPS style(s) ------------------\n'
+ '\n')
+
+
+ sys.stdout.write('\n'
+ ' # LAMMPS supports many different kinds of bonded and non-bonded\n'
+ ' # interactions which can be selected at run time. Eventually\n'
+ ' # we must inform LAMMPS which of them we will need. We specify\n'
+ ' # this in the "In Init" section: \n\n')
+
+ sys.stdout.write(' write_once("In Init") {\n')
+ sys.stdout.write(' units real\n')
+ sys.stdout.write(' atom_style full\n')
+
+ if len(bond_styles) > 0:
+ sys.stdout.write(' bond_style hybrid')
+ for bond_style in bond_styles:
+ if not (bond_style in bond_styles_selected):
+ continue
+ sys.stdout.write(' ' + bond_style)
+ sys.stdout.write('\n')
+ for bond_style in bond_styles:
+ if not (bond_style in bond_styles_selected):
+ continue
+ sys.stdout.write(' # '+bond_style2docs[bond_style]+'\n')
+ sys.stdout.write('\n')
+
+ if len(angle_styles) > 0:
+ sys.stdout.write(' angle_style hybrid')
+ for angle_style in angle_styles:
+ if not (angle_style in angle_styles_selected):
+ continue
+ sys.stdout.write(' ' + angle_style)
+ sys.stdout.write('\n')
+ for angle_style in angle_styles:
+ if not (angle_style in angle_styles_selected):
+ continue
+ sys.stdout.write(' # '+angle_style2docs[angle_style]+'\n')
+ sys.stdout.write('\n')
+
+ if len(dihedral_styles) > 0:
+ sys.stdout.write(' dihedral_style hybrid')
+ for dihedral_style in dihedral_styles:
+ if not (dihedral_style in dihedral_styles_selected):
+ continue
+ sys.stdout.write(' ' + dihedral_style)
+ sys.stdout.write('\n')
+ for dihedral_style in dihedral_styles:
+ if not (dihedral_style in dihedral_styles_selected):
+ continue
+ sys.stdout.write(' # '+dihedral_style2docs[dihedral_style]+'\n')
+ sys.stdout.write('\n')
+
+ if len(improper_styles) > 0:
+ sys.stdout.write(' improper_style hybrid')
+ for improper_style in improper_styles:
+ if not (improper_style in improper_styles_selected):
+ continue
+ sys.stdout.write(' ' + improper_style)
+ sys.stdout.write('\n')
+ for improper_style in improper_styles:
+ if not (improper_style in improper_styles_selected):
+ continue
+ sys.stdout.write(' # '+improper_style2docs[improper_style]+'\n')
+ sys.stdout.write('\n')
+
+ if len(pair_styles) > 0:
+ sys.stdout.write(' pair_style hybrid')
+ for pair_style in pair_styles:
+ if not (pair_style in pair_styles_selected):
+ continue
+ sys.stdout.write(' ' + pair_style +
+ ' ' + pair_style_args[pair_style])
+ sys.stdout.write('\n')
+ for pair_style in pair_styles:
+ sys.stdout.write(' # '+pair_style2docs[pair_style]+'\n')
+ sys.stdout.write('\n')
+
+ sys.stdout.write(' pair_modify mix ' + pair_mixing_style + '\n')
+ sys.stdout.write(' ' + special_bonds_command + '\n')
+ sys.stdout.write(' ' + kspace_style + '\n')
+ sys.stdout.write(' } #end of init parameters\n\n')
+ sys.stdout.write('} # ' + ffname + '\n\n')
+
+
+ sys.stdout.write("#\n"
+ "# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:\n")
+ sys.stdout.write("# " + special_bonds_command + "\n")
+ sys.stdout.write("# (See http://lammps.sandia.gov/doc/special_bonds.html for details)\n")
+
+ #sys.stderr.write(' done.\n')
+
+
+ if len(lines_templates) > 0:
+ sys.stdout.write('\n\n\n\n'
+ '# ---- templates from the original .frc file used for atom type selection: ---\n')
+ for line in lines_templates:
+ sys.stdout.write('# '+line)
+
+ if len(lines_references) > 0:
+ sys.stdout.write('\n\n\n\n'
+ '# ---- references from the original .frc file: ----\n\n')
+ for ref_number,lines in sorted(lines_references.items()):
+ sys.stdout.write('# reference '+str(ref_number)+'\n')
+ for line in lines:
+ sys.stdout.write('# '+line)
+ sys.stdout.write('\n')
+
+
+ if len(lines_warnings) > 0:
+ sys.stdout.write('\n\n\n\n'
+ '# ---- additional warnings: ----\n')
+ for line in lines_warnings:
+ sys.stdout.write(line)
+
+
+ if filename_in != '':
+ file_in.close()
+
+
+
+
+ except InputError as err:
+ sys.stderr.write('\n\n' + str(err) + '\n')
+ sys.exit(1)
+
+
+
+if __name__ == '__main__':
+ main()
diff --git a/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/__init__.py b/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/tools/moltemplate/moltemplate/force_fields/tinker/tinkerparm2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py
similarity index 76%
rename from tools/moltemplate/moltemplate/force_fields/tinker/tinkerparm2lt.py
rename to tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py
index acb3db5e5c92fe7ed9004dcfda9f0168def1e15d..c5bf317e52b242e61e243a17009219a10c882ef1 100755
--- a/tools/moltemplate/moltemplate/force_fields/tinker/tinkerparm2lt.py
+++ b/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py
@@ -17,8 +17,8 @@ to my knowledge, have not yet been implemented in LAMMPS as of 2017-2-01.)
__author__ = 'Jason Lambert and Andrew Jewett'
# (some additional corrections by Miguel Gonzalez, Yue Chun Chiu and others)
-__version__ = '0.2.1'
-__date__ = '2017-17-18'
+__version__ = '0.3.2'
+__date__ = '2018-6-15'
import sys
@@ -38,10 +38,12 @@ doc_msg = \
" and \"OPLS\" is the name that future moltemplate users will use to refer to\n" + \
" this force-field (optional).\n" + \
"Optional Arguments\n" + \
- " -name FORCEFIELDNAME # Give the force-field a name\n" + \
+ " -name FORCEFIELDNAME # Give the force-field a name (recommended)\n" + \
" -file FILE_NAME # Read force field parameters from a file\n" + \
- " -url URL # Read force field parameters from a file on the web\n" + \
- " -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n"
+ " -url URL # Read force field parameters from a file online\n" + \
+ " -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + \
+ " -hybrid # Optional LAMMPS \"hybrid\" style compatibility\n" + \
+ " -zeropad N # Optional zero-padding for bonded interactions\n"
def SplitQuotedString(string,
@@ -142,9 +144,13 @@ def main():
dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_fourier.html"
improper_style_name = "harmonic"
improper_style_link = "http://lammps.sandia.gov/doc/improper_harmonic.html"
+ #improper_style_name = "cvff"
+ #improper_style_link = "http://lammps.sandia.gov/doc/improper_cvff.html"
special_bonds_command = "special_bonds lj/coul 0.0 0.0 0.5"
mixing_style = "geometric"
+ use_hybrid = False
contains_united_atoms = False
+ zeropad_ffid = 1
argv = [arg for arg in sys.argv]
@@ -183,7 +189,7 @@ def main():
' for reading.\n')
sys.exit(1)
del argv[i:i + 2]
-
+
elif argv[i] == '-dihedral-style':
if i + 1 >= len(argv):
raise Exception(
@@ -201,8 +207,9 @@ def main():
elif argv[i] in ('-url', '-in-url'):
import urllib2
if i + 1 >= len(argv):
- raise Exception(
- 'Error: ' + argv[i] + ' flag should be followed by the name of a force-field file.\n')
+ raise InputError('Error: ' + argv[i] + ' flag should be followed by a URL pointing to\n'
+
+ ' a TINKER file containing force-field information.\n')
url = argv[i + 1]
try:
request = urllib2.Request(url)
@@ -211,6 +218,17 @@ def main():
sys.stdout.write("Error: Unable to open link:\n" + url + "\n")
sys.exit(1)
del argv[i:i + 2]
+
+ elif argv[i] == '-hybrid':
+ use_hybrid = True
+ del argv[i:i + 1]
+
+ elif (argv[i] == '-zeropad' or argv[i] == '-zero-pad'):
+ if (i + 1 >= len(argv)) or (argv[i+1][1:] == '-'):
+ raise Exception(
+ 'Error: ' + argv[i] + ' flag should be followed by a positive integer\n')
+ zeropad_ffid = int(argv[i+1])
+ del argv[i:i + 2]
elif argv[i] in ('-help', '--help', '-?', '--?'):
sys.stderr.write(doc_msg)
@@ -276,11 +294,14 @@ def main():
elif (len(tokens) > 4) and (tokens[0] == 'bond'):
k = float(tokens[3])
r0 = float(tokens[4])
- bonds_by_type[tokens[1], tokens[2]] = (k, r0)
+ bonds_by_type[tokens[1].rjust(zeropad_ffid,'0'),
+ tokens[2].rjust(zeropad_ffid,'0')] = (k, r0)
elif (len(tokens) > 5) and (tokens[0] == 'angle'):
k = float(tokens[4])
angle0 = float(tokens[5])
- angles_by_type[tokens[1], tokens[2], tokens[3]] = (k, angle0)
+ angles_by_type[tokens[1].rjust(zeropad_ffid,'0'),
+ tokens[2].rjust(zeropad_ffid,'0'),
+ tokens[3].rjust(zeropad_ffid,'0')] = (k, angle0)
elif (len(tokens) > 11) and (tokens[0] == 'torsion'):
if dihedral_style_name == 'fourier':
# http://lammps.sandia.gov/doc/dihedral_fourier.html
@@ -292,8 +313,10 @@ def main():
K[i] = float(tokens[5 + 3 * i])
d[i] = float(tokens[5 + 3 * i + 1])
n[i] = float(tokens[5 + 3 * i + 2])
- dihedrals_by_type[tokens[1], tokens[2],
- tokens[3], tokens[4]] = (K, n, d)
+ dihedrals_by_type[tokens[1].rjust(zeropad_ffid,'0'),
+ tokens[2].rjust(zeropad_ffid,'0'),
+ tokens[3].rjust(zeropad_ffid,'0'),
+ tokens[4].rjust(zeropad_ffid,'0')] = (K, n, d)
elif dihedral_style_name == 'opls':
# http://lammps.sandia.gov/doc/dihedral_opls.html
K1 = float(tokens[5])
@@ -311,8 +334,10 @@ def main():
(float(tokens[16]) != 4.0)))):
raise Exception("Error: This parameter file is incompatible with -dihedral-style \"" + dihedral_style_name + "\"\n" +
" (See line number " + str(iline + 1) + " of parameter file.)\n")
- dihedrals_by_type[tokens[1], tokens[2],
- tokens[3], tokens[4]] = (K1, K2, K3, K4)
+ dihedrals_by_type[tokens[1].rjust(zeropad_ffid,'0'),
+ tokens[2].rjust(zeropad_ffid,'0'),
+ tokens[3].rjust(zeropad_ffid,'0'),
+ tokens[4].rjust(zeropad_ffid,'0')] = (K1, K2, K3, K4)
else:
assert(False)
@@ -320,8 +345,10 @@ def main():
k = float(tokens[5])
angle0 = float(tokens[6])
multiplicity = float(tokens[7])
- impropers_by_type[tokens[1], tokens[2], tokens[
- 3], tokens[4]] = (k / multiplicity, angle0)
+ impropers_by_type[tokens[1].rjust(zeropad_ffid,'0'),
+ tokens[2].rjust(zeropad_ffid,'0'),
+ tokens[3].rjust(zeropad_ffid,'0'),
+ tokens[4].rjust(zeropad_ffid,'0')] = (k / multiplicity, angle0)
elif ((len(tokens) > 0) and (tokens[0] == 'biotype')):
# I'm not sure what to do with these, so I'll store them for now and
# append them as comments to the .lt file generated by the program.
@@ -351,13 +378,28 @@ def main():
" to consider alternate mixing rules.\n\n" +
"The offending line from the file is line number " + str(iline) + ":\n" +
line + "\n")
-
-
-
+
+ # Zero-pad the atom2ffid values so that they have the same number
+ # of digits. This is usually not necessary, but it can be helpful
+ # to remove uncertainty about the meaning of '4*' which could
+ # pattern match with '4', '4L', '47', '47L'... If you replace '4'
+ # with '04', '04*' becomes distinguishable from '47*'.
+ # This can be useful if you want to augment the force field later,
+ # (for example, adding additional atoms to the LOPLSAA variant of OPLSAA)
+
+ for k in atom2ffid.keys():
+ atom2ffid[k] = atom2ffid[k].rjust(zeropad_ffid, '0')
+
+ # Horrible hack: for LOPLSAA, uncomment the next 3 lines:
+ #ki = atom2ffid[k].find('L')
+ #if ki!=-1:
+ # atom2ffid[k] = atom2ffid[k].rjust(zeropad_ffid + len(atom2ffid[k]) - ki, '0')
+
+
#sys.stderr.write(" done.\n")
#sys.stderr.write("Converting to moltemplate format...\n")
-
-
+
+
system_is_charged = False
for atom_type in atom2charge:
if atom2charge[atom_type] != 0.0:
@@ -373,10 +415,9 @@ def main():
pair_style_params = "10.0"
kspace_style = ""
pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html"
-
- pair_style_command = " pair_style hybrid " + \
- pair_style_name + " " + pair_style_params + "\n"
-
+
+ pair_style_command = " pair_style " + ("hybrid " if use_hybrid else "") + \
+ pair_style_name + " " + pair_style_params + "\n"
sys.stdout.write("# This file was generated automatically using:\n")
sys.stdout.write("# " + g_program_name + " " + " ".join(sys.argv[1:]) + "\n")
@@ -442,8 +483,10 @@ def main():
sys.stdout.write(" # --------------- Non-Bonded interactions: ---------------------\n"
" # " + pair_style_link + "\n"
" # Syntax:\n"
- " # pair_coeff AtomType1 AtomType2 pair_style_name parameters...\n\n")
-
+ " # pair_coeff AtomType1 AtomType2 " +
+ ("PairStyleName " if use_hybrid else "") +
+ "parameters...\n\n")
+
sys.stdout.write(" write_once(\"In Settings\") {\n")
for atype in atom2vdw_e:
assert(atype in atom2vdw_s)
@@ -454,7 +497,7 @@ def main():
"@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[
atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " "
"@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " " +
- pair_style_name +
+ (pair_style_name if use_hybrid else "") +
" " + str(atom2vdw_e[atype]) +
" " + str(atom2vdw_s[atype]) + "\n")
sys.stdout.write(" } #(end of pair_coeffs)\n\n\n\n")
@@ -463,15 +506,18 @@ def main():
sys.stdout.write(" # ------- Bonded Interactions: -------\n"
" # " + bond_style_link + "\n"
" # Syntax: \n"
- " # bond_coeff BondTypeName BondStyle parameters...\n\n")
+ " # bond_coeff BondTypeName " +
+ ("BondStyleName " if use_hybrid else "") +
+ "parameters...\n\n")
sys.stdout.write(" write_once(\"In Settings\") {\n")
for btype in bonds_by_type:
- ffid1 = btype[0] if btype[0] != "0" else "X"
- ffid2 = btype[1] if btype[1] != "0" else "X"
+ ffid1 = btype[0] if btype[0] != ("0"*zeropad_ffid) else "X"
+ ffid2 = btype[1] if btype[1] != ("0"*zeropad_ffid) else "X"
(k, r0) = bonds_by_type[btype]
- sys.stdout.write(" bond_coeff @bond:" + ffid1 + "-" + ffid2 + " " +
- bond_style_name + " " + str(k) + " " + str(r0) + "\n")
+ sys.stdout.write(" bond_coeff @bond:" + ffid1 + "_" + ffid2 + " " +
+ (bond_style_name if use_hybrid else "") +
+ " " + str(k) + " " + str(r0) + "\n")
sys.stdout.write(" } #(end of bond_coeffs)\n\n")
sys.stdout.write(" # Rules for assigning bond types by atom type:\n"
@@ -480,13 +526,13 @@ def main():
sys.stdout.write(" write_once(\"Data Bonds By Type\") {\n")
for btype in bonds_by_type:
- ffid1 = btype[0] if btype[0] != "0" else "X"
- ffid2 = btype[1] if btype[1] != "0" else "X"
- sys.stdout.write(" @bond:" + ffid1 + "-" + ffid2)
+ ffid1 = btype[0] if btype[0] != ("0"*zeropad_ffid) else "X"
+ ffid2 = btype[1] if btype[1] != ("0"*zeropad_ffid) else "X"
+ sys.stdout.write(" @bond:" + ffid1 + "_" + ffid2)
ffid1 = "@atom:*_b" + btype[0] + \
- "_a*_d*_i*" if btype[0] != "0" else "@atom:*"
+ "*_a*_d*_i*" if btype[0] != ("0"*zeropad_ffid) else "@atom:*"
ffid2 = "@atom:*_b" + btype[1] + \
- "_a*_d*_i*" if btype[1] != "0" else "@atom:*"
+ "*_a*_d*_i*" if btype[1] != ("0"*zeropad_ffid) else "@atom:*"
sys.stdout.write(" " + ffid1 + " " + ffid2 + "\n")
sys.stdout.write(" } #(end of bonds by type)\n\n\n\n\n")
@@ -494,16 +540,19 @@ def main():
sys.stdout.write(" # ------- Angle Interactions: -------\n"
" # " + angle_style_link + "\n"
" # Syntax: \n"
- " # angle_coeff AngleTypeName AngleStyle parameters...\n\n")
+ " # angle_coeff AngleTypeName "+
+ ("AngleStyleName " if use_hybrid else "") +
+ "parameters...\n\n")
sys.stdout.write(" write_once(\"In Settings\") {\n")
for atype in angles_by_type:
- ffid1 = atype[0] if atype[0] != "0" else "X"
- ffid2 = atype[1] if atype[1] != "0" else "X"
- ffid3 = atype[2] if atype[2] != "0" else "X"
+ ffid1 = atype[0] if atype[0] != ("0"*zeropad_ffid) else "X"
+ ffid2 = atype[1] if atype[1] != ("0"*zeropad_ffid) else "X"
+ ffid3 = atype[2] if atype[2] != ("0"*zeropad_ffid) else "X"
(k, angle0) = angles_by_type[atype]
- sys.stdout.write(" angle_coeff @angle:" + ffid1 + "-" + ffid2 + "-" + ffid3 + " " +
- angle_style_name + " " + str(k) + " " + str(angle0) + "\n")
+ sys.stdout.write(" angle_coeff @angle:" + ffid1 + "_" + ffid2 + "_" + ffid3 + " " +
+ (angle_style_name if use_hybrid else "") +
+ " " + str(k) + " " + str(angle0) + "\n")
sys.stdout.write(" } #(end of angle_coeffs)\n\n")
@@ -513,16 +562,16 @@ def main():
sys.stdout.write(" write_once(\"Data Angles By Type\") {\n")
for atype in angles_by_type:
- ffid1 = atype[0] if atype[0] != "0" else "X"
- ffid2 = atype[1] if atype[1] != "0" else "X"
- ffid3 = atype[2] if atype[2] != "0" else "X"
- sys.stdout.write(" @angle:" + ffid1 + "-" + ffid2 + "-" + ffid3)
+ ffid1 = atype[0] if atype[0] != ("0"*zeropad_ffid) else "X"
+ ffid2 = atype[1] if atype[1] != ("0"*zeropad_ffid) else "X"
+ ffid3 = atype[2] if atype[2] != ("0"*zeropad_ffid) else "X"
+ sys.stdout.write(" @angle:" + ffid1 + "_" + ffid2 + "_" + ffid3)
ffid1 = "@atom:*_b*_a" + atype[0] + \
- "_d*_i*" if atype[0] != "0" else "@atom:*"
+ "*_d*_i*" if atype[0] != ("0"*zeropad_ffid) else "@atom:*"
ffid2 = "@atom:*_b*_a" + atype[1] + \
- "_d*_i*" if atype[1] != "0" else "@atom:*"
+ "*_d*_i*" if atype[1] != ("0"*zeropad_ffid) else "@atom:*"
ffid3 = "@atom:*_b*_a" + atype[2] + \
- "_d*_i*" if atype[2] != "0" else "@atom:*"
+ "*_d*_i*" if atype[2] != ("0"*zeropad_ffid) else "@atom:*"
sys.stdout.write(" " + ffid1 + " " + ffid2 + " " + ffid3 + "\n")
sys.stdout.write(" } #(end of angles by type)\n\n\n\n\n")
@@ -530,17 +579,20 @@ def main():
sys.stdout.write(" # ----------- Dihedral Interactions: ------------\n"
" # " + dihedral_style_link + "\n"
" # Syntax:\n"
- " # dihedral_coeff DihedralTypeName DihedralStyle parameters...\n\n")
+ " # dihedral_coeff DihedralTypeName " +
+ ("DihedralStyleName " if use_hybrid else "") +
+ "parameters...\n\n")
sys.stdout.write(" write_once(\"In Settings\") {\n")
for dtype in dihedrals_by_type:
- ffid1 = dtype[0] if dtype[0] != "0" else "X"
- ffid2 = dtype[1] if dtype[1] != "0" else "X"
- ffid3 = dtype[2] if dtype[2] != "0" else "X"
- ffid4 = dtype[3] if dtype[3] != "0" else "X"
+ ffid1 = dtype[0] if dtype[0] != ("0"*zeropad_ffid) else "X"
+ ffid2 = dtype[1] if dtype[1] != ("0"*zeropad_ffid) else "X"
+ ffid3 = dtype[2] if dtype[2] != ("0"*zeropad_ffid) else "X"
+ ffid4 = dtype[3] if dtype[3] != ("0"*zeropad_ffid) else "X"
sys.stdout.write(" dihedral_coeff @dihedral:" +
- ffid1 + "-" + ffid2 + "-" + ffid3 + "-" + ffid4 + " " +
- dihedral_style_name + " ")
+ ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4 + " " +
+ (dihedral_style_name if use_hybrid else "") +
+ " ")
if dihedral_style_name == 'fourier':
# http://lammps.sandia.gov/doc/dihedral_fourier.html
(K, n, d) = dihedrals_by_type[dtype]
@@ -567,20 +619,22 @@ def main():
sys.stdout.write(" write_once(\"Data Dihedrals By Type\") {\n")
for dtype in dihedrals_by_type:
- ffid1 = dtype[0] if dtype[0] != "0" else "X"
- ffid2 = dtype[1] if dtype[1] != "0" else "X"
- ffid3 = dtype[2] if dtype[2] != "0" else "X"
- ffid4 = dtype[3] if dtype[3] != "0" else "X"
- sys.stdout.write(" @dihedral:" + ffid1 + "-" +
- ffid2 + "-" + ffid3 + "-" + ffid4)
+ ffid1 = dtype[0] if dtype[0] != ("0"*zeropad_ffid) else "X"
+ ffid2 = dtype[1] if dtype[1] != ("0"*zeropad_ffid) else "X"
+ ffid3 = dtype[2] if dtype[2] != ("0"*zeropad_ffid) else "X"
+ ffid4 = dtype[3] if dtype[3] != ("0"*zeropad_ffid) else "X"
+ sys.stdout.write(" @dihedral:" +
+ ffid1 + "_" + ffid2 + "_" +
+ ffid3 + "_" + ffid4)
ffid1 = "@atom:*_b*_a*_d" + dtype[0] + \
- "_i*" if dtype[0] != "0" else "@atom:*"
+ "*_i*" if dtype[0] != ("0"*zeropad_ffid) else "@atom:*"
ffid2 = "@atom:*_b*_a*_d" + dtype[1] + \
- "_i*" if dtype[1] != "0" else "@atom:*"
+ "*_i*" if dtype[1] != ("0"*zeropad_ffid) else "@atom:*"
ffid3 = "@atom:*_b*_a*_d" + dtype[2] + \
- "_i*" if dtype[2] != "0" else "@atom:*"
+ "*_i*" if dtype[2] != ("0"*zeropad_ffid) else "@atom:*"
ffid4 = "@atom:*_b*_a*_d" + dtype[3] + \
- "_i*" if dtype[3] != "0" else "@atom:*"
+ "*_i*" if dtype[3] != ("0"*zeropad_ffid) else "@atom:*"
+
sys.stdout.write(" " + ffid1 + " " + ffid2 +
" " + ffid3 + " " + ffid4 + "\n")
sys.stdout.write(" } #(end of dihedrals by type)\n\n\n\n\n")
@@ -589,37 +643,41 @@ def main():
sys.stdout.write(" # ---------- Improper Interactions: ----------\n"
" # " + improper_style_link + "\n"
" # Syntax:\n"
- " # improper_coeff ImproperTypeName ImproperStyle parameters\n\n")
+ " # improper_coeff ImproperTypeName " +
+ ("ImproperStyleName " if use_hybrid else "") +
+ "parameters\n\n")
sys.stdout.write(" write_once(\"In Settings\") {\n")
for itype in impropers_by_type:
- ffid1 = itype[0] if itype[0] != "0" else "X"
- ffid2 = itype[1] if itype[1] != "0" else "X"
- ffid3 = itype[2] if itype[2] != "0" else "X"
- ffid4 = itype[3] if itype[3] != "0" else "X"
+ ffid1 = itype[0] if itype[0] != ("0"*zeropad_ffid) else "X"
+ ffid2 = itype[1] if itype[1] != ("0"*zeropad_ffid) else "X"
+ ffid3 = itype[2] if itype[2] != ("0"*zeropad_ffid) else "X"
+ ffid4 = itype[3] if itype[3] != ("0"*zeropad_ffid) else "X"
(k, angle0) = impropers_by_type[itype]
sys.stdout.write(" improper_coeff @improper:" +
- ffid1 + "-" + ffid2 + "-" + ffid3 + "-" + ffid4 + " " +
- improper_style_name + " " + str(k) + " " + str(angle0) + "\n")
+ ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4 + " " +
+ (improper_style_name if use_hybrid else "") +
+ " " + str(k) + " " + str(angle0) + "\n")
sys.stdout.write(" } #(end of improper_coeffs)\n\n")
- sys.stdout.write(" # Rules for creating dihedral interactions according to atom type:\n"
+ sys.stdout.write(" # Rules for creating improper interactions according to atom type:\n"
" # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4\n"
" # (* = wildcard)\n")
sys.stdout.write(" write_once(\"Data Impropers By Type (opls_imp.py)\") {\n")
for itype in impropers_by_type:
- ffid1 = itype[0] if itype[0] != "0" else "X"
- ffid2 = itype[1] if itype[1] != "0" else "X"
- ffid3 = itype[2] if itype[2] != "0" else "X"
- ffid4 = itype[3] if itype[3] != "0" else "X"
- sys.stdout.write(" @improper:" + ffid1 + "-" +
- ffid2 + "-" + ffid3 + "-" + ffid4)
- ffid1 = "@atom:*_b*_a*_d*_i" + itype[0] if itype[0] != "0" else "@atom:*"
- ffid2 = "@atom:*_b*_a*_d*_i" + itype[1] if itype[1] != "0" else "@atom:*"
- ffid3 = "@atom:*_b*_a*_d*_i" + itype[2] if itype[2] != "0" else "@atom:*"
- ffid4 = "@atom:*_b*_a*_d*_i" + itype[3] if itype[3] != "0" else "@atom:*"
+ ffid1 = itype[0] if itype[0] != ("0"*zeropad_ffid) else "X"
+ ffid2 = itype[1] if itype[1] != ("0"*zeropad_ffid) else "X"
+ ffid3 = itype[2] if itype[2] != ("0"*zeropad_ffid) else "X"
+ ffid4 = itype[3] if itype[3] != ("0"*zeropad_ffid) else "X"
+ sys.stdout.write(" @improper:" +
+ ffid1 + "_" + ffid2 + "_" +
+ ffid3 + "_" + ffid4)
+ ffid1 = "@atom:*_b*_a*_d*_i" + itype[0]+"*" if itype[0] != ("0"*zeropad_ffid) else "@atom:*"
+ ffid2 = "@atom:*_b*_a*_d*_i" + itype[1]+"*" if itype[1] != ("0"*zeropad_ffid) else "@atom:*"
+ ffid3 = "@atom:*_b*_a*_d*_i" + itype[2]+"*" if itype[2] != ("0"*zeropad_ffid) else "@atom:*"
+ ffid4 = "@atom:*_b*_a*_d*_i" + itype[3]+"*" if itype[3] != ("0"*zeropad_ffid) else "@atom:*"
sys.stdout.write(" " + ffid1 + " " + ffid2 +
" " + ffid3 + " " + ffid4 + "\n")
sys.stdout.write(" } #(end of impropers by type)\n\n\n\n\n")
@@ -639,10 +697,18 @@ def main():
sys.stdout.write(" write_once(\"In Init\") {\n")
sys.stdout.write(" units real\n")
sys.stdout.write(" atom_style full\n")
- sys.stdout.write(" bond_style hybrid " + bond_style_name + "\n")
- sys.stdout.write(" angle_style hybrid " + angle_style_name + "\n")
- sys.stdout.write(" dihedral_style hybrid " + dihedral_style_name + "\n")
- sys.stdout.write(" improper_style hybrid " + improper_style_name + "\n")
+ sys.stdout.write(" bond_style " +
+ ("hybrid " if use_hybrid else "") +
+ bond_style_name + "\n")
+ sys.stdout.write(" angle_style " +
+ ("hybrid " if use_hybrid else "") +
+ angle_style_name + "\n")
+ sys.stdout.write(" dihedral_style " +
+ ("hybrid " if use_hybrid else "") +
+ dihedral_style_name + "\n")
+ sys.stdout.write(" improper_style " +
+ ("hybrid " if use_hybrid else "") +
+ improper_style_name + "\n")
sys.stdout.write(pair_style_command)
sys.stdout.write(" pair_modify mix " + mixing_style + "\n")
sys.stdout.write(" " + special_bonds_command + "\n")
diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno/README b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/README
similarity index 100%
rename from tools/moltemplate/moltemplate/force_fields/cooke_deserno/README
rename to tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/README
diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno/gen_potential-cooke.py b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py
similarity index 100%
rename from tools/moltemplate/moltemplate/force_fields/cooke_deserno/gen_potential-cooke.py
rename to tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py
diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno/tabulated_potential.dat b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat
similarity index 100%
rename from tools/moltemplate/moltemplate/force_fields/cooke_deserno/tabulated_potential.dat
rename to tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat
diff --git a/tools/moltemplate/moltemplate/force_fields/gaff.lt b/tools/moltemplate/moltemplate/force_fields/gaff.lt
index 683dbf4ee42e01d7556487963fa1a659809b2b53..d9e367e8cee126dbc3e379f4236d900f342163ce 100644
--- a/tools/moltemplate/moltemplate/force_fields/gaff.lt
+++ b/tools/moltemplate/moltemplate/force_fields/gaff.lt
@@ -30,15 +30,14 @@
#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.)
####################################################################
# Moltemplate can not assign atom charge. You must assign atomic
-# charges yourself. (Moltemplate is only a simple text manipulation tool.)
+# charges yourself. (Moltemplate is only a simple text manipulation tool.
+# You can do this afterwards using commands like "set atom 70 charge -0.212"
+# For details, see http://lammps.sandia.gov/doc/set.html)
####################################################################
-
-
-
GAFF {
# ----------------------------------------------------------------------
diff --git a/tools/moltemplate/moltemplate/force_fields/gaff2.lt b/tools/moltemplate/moltemplate/force_fields/gaff2.lt
new file mode 100644
index 0000000000000000000000000000000000000000..9063b28cb9133c18f98b6b4e928b2bb34d78d05a
--- /dev/null
+++ b/tools/moltemplate/moltemplate/force_fields/gaff2.lt
@@ -0,0 +1,13357 @@
+# This is the 2.1 version of GAFF (April 2016)
+####################################################################
+# This moltemplate (LT) file was generated automatically using
+# amberparm2lt.sh gaff2.dat GAFF2 > gaff2.lt
+####################################################################
+# WARNING: As of 2017-10-03 this file has not yet been tested with
+# moltemplate. Please report issues to jewett.aij -at- gmail.com
+####################################################################
+# Background information and usage explanation:
+# This file contanis a list of atom types and rules for generating bonded
+# interactions between these atoms (hopefully) according to AMBER conventions.
+# By using the atom types shown below in your own molecules, bonds and angular
+# interactions will be automatically generated.
+# AMBER (GAFF) force-field parameters will also be assigned to each angle
+# interaction (according to these atom types).
+# One way to apply the GAFF force field to a particular type of molecule, is
+# to use the "inherits" keyword when you define that molecule. For example:
+# import("gaff.lt")
+# MoleculeType inherits GAFF {
+# write_once("Data Atoms") {
+# $atom:C1 $mol:... @atom:cx 0.0 4.183 3.194 13.285
+# $atom:C2 $mol:... @atom:cx 0.0 4.291 4.618 13.382
+# : : :
+# }
+# }
+#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.)
+####################################################################
+# Moltemplate can not assign atom charge. You must assign atomic
+# charges yourself. (Moltemplate is only a simple text manipulation tool.
+# You can do this afterwards using commands like "set atom 70 charge -0.212"
+# For details, see http://lammps.sandia.gov/doc/set.html)
+####################################################################
+
+
+GAFF2 {
+
+ # ----------------------------------------------------------------------
+ # The basic atom nomenclature and conventions are explained here:
+ # http://ambermd.org/antechamber/gaff.pdf
+ # For reference, the original gaff.dat file and format documentation are here:
+ # http://ambermd.org/AmberTools-get.html
+ # http://ambermd.org/formats.html#parm.dat
+ # ----------------------------------------------------------------------
+
+ write_once("Data Masses") {
+ @atom:c 12.01 # Sp2 C carbonyl group
+ @atom:cs 12.01 # Sp2 C in c=S
+ @atom:c1 12.01 # Sp C
+ @atom:c2 12.01 # Sp2 C
+ @atom:c3 12.01 # Sp3 C
+ @atom:ca 12.01 # Sp2 C in pure aromatic systems
+ @atom:cp 12.01 # Head Sp2 C that connect two rings in biphenyl sys.
+ @atom:cq 12.01 # Head Sp2 C that connect two rings in biphenyl sys. identical to cp
+ @atom:cc 12.01 # Sp2 carbons in non-pure aromatic systems
+ @atom:cd 12.01 # Sp2 carbons in non-pure aromatic systems, identical to cc
+ @atom:ce 12.01 # Inner Sp2 carbons in conjugated systems
+ @atom:cf 12.01 # Inner Sp2 carbons in conjugated systems, identical to ce
+ @atom:cg 12.01 # Inner Sp carbons in conjugated systems
+ @atom:ch 12.01 # Inner Sp carbons in conjugated systems, identical to cg
+ @atom:cx 12.01 # Sp3 carbons in triangle systems
+ @atom:cy 12.01 # Sp3 carbons in square systems
+ @atom:cu 12.01 # Sp2 carbons in triangle systems
+ @atom:cv 12.01 # Sp2 carbons in square systems
+ @atom:cz 12.01 # Sp2 carbon in guanidine group
+ @atom:h1 1.008 # H bonded to aliphatic carbon with 1 electrwd. group
+ @atom:h2 1.008 # H bonded to aliphatic carbon with 2 electrwd. group
+ @atom:h3 1.008 # H bonded to aliphatic carbon with 3 electrwd. group
+ @atom:h4 1.008 # H bonded to non-sp3 carbon with 1 electrwd. group
+ @atom:h5 1.008 # H bonded to non-sp3 carbon with 2 electrwd. group
+ @atom:ha 1.008 # H bonded to aromatic carbon
+ @atom:hc 1.008 # H bonded to aliphatic carbon without electrwd. group
+ @atom:hn 1.008 # H bonded to nitrogen atoms
+ @atom:ho 1.008 # Hydroxyl group
+ @atom:hp 1.008 # H bonded to phosphate
+ @atom:hs 1.008 # Hydrogen bonded to sulphur
+ @atom:hw 1.008 # Hydrogen in water
+ @atom:hx 1.008 # H bonded to C next to positively charged group
+ @atom:f 19.00 # Fluorine
+ @atom:cl 35.45 # Chlorine
+ @atom:br 79.90 # Bromine
+ @atom:i 126.9 # Iodine
+ @atom:n 14.01 # Sp2 nitrogen in amide groups
+ @atom:n1 14.01 # Sp N
+ @atom:n2 14.01 # aliphatic Sp2 N with two connected atoms
+ @atom:n3 14.01 # Sp3 N with three connected atoms
+ @atom:n4 14.01 # Sp3 N with four connected atoms
+ @atom:na 14.01 # Sp2 N with three connected atoms
+ @atom:nb 14.01 # Sp2 N in pure aromatic systems
+ @atom:nc 14.01 # Sp2 N in non-pure aromatic systems
+ @atom:nd 14.01 # Sp2 N in non-pure aromatic systems, identical to nc
+ @atom:ne 14.01 # Inner Sp2 N in conjugated systems
+ @atom:nf 14.01 # Inner Sp2 N in conjugated systems, identical to ne
+ @atom:nh 14.01 # Amine N connected one or more aromatic rings
+ @atom:no 14.01 # Nitro N
+ @atom:ns 14.01 # amind N, with 1 attached hydrogen atom
+ @atom:nt 14.01 # amide N, with 2 attached hydrogen atoms
+ @atom:nx 14.01 # like n4, but only has one hydrogen atom
+ @atom:ny 14.01 # like n4, but only has two hydrogen atoms
+ @atom:nz 14.01 # like n4, but only has three three hydrogen atoms
+ @atom:n+ 14.01 # NH4+
+ @atom:nu 14.01 # like nh, but only has one attached hydrogen atom
+ @atom:nv 14.01 # like nh, but only has two attached hydrogen atoms
+ @atom:n7 14.01 # like n3, but only has one attached hydrogen atom
+ @atom:n8 14.01 # like n3, but only has two attached hydrogen atoms
+ @atom:n9 14.01 # NH3
+ @atom:o 16.00 # Oxygen with one connected atom
+ @atom:oh 16.00 # Oxygen in hydroxyl group
+ @atom:os 16.00 # Ether and ester oxygen
+ @atom:ow 16.00 # Oxygen in water
+ @atom:p2 30.97 # Phosphate with two connected atoms
+ @atom:p3 30.97 # Phosphate with three connected atoms, such as PH3
+ @atom:p4 30.97 # Phosphate with three connected atoms, such as O=P(CH3)2
+ @atom:p5 30.97 # Phosphate with four connected atoms, such as O=P(OH)3
+ @atom:pb 30.97 # Sp2 P in pure aromatic systems
+ @atom:pc 30.97 # Sp2 P in non-pure aromatic systems
+ @atom:pd 30.97 # Sp2 P in non-pure aromatic systems, identical to pc
+ @atom:pe 30.97 # Inner Sp2 P in conjugated systems
+ @atom:pf 30.97 # Inner Sp2 P in conjugated systems, identical to pe
+ @atom:px 30.97 # Special p4 in conjugated systems
+ @atom:py 30.97 # Special p5 in conjugated systems
+ @atom:s 32.06 # S with one connected atom
+ @atom:s2 32.06 # S with two connected atom, involved at least one double bond
+ @atom:s4 32.06 # S with three connected atoms
+ @atom:s6 32.06 # S with four connected atoms
+ @atom:sh 32.06 # Sp3 S connected with hydrogen
+ @atom:ss 32.06 # Sp3 S in thio-ester and thio-ether
+ @atom:sx 32.06 # Special s4 in conjugated systems
+ @atom:sy 32.06 # Special s6 in conjugated systems
+ } # (end of masses)
+
+ write_once("In Settings") {
+ pair_coeff @atom:hc @atom:hc lj/charmm/coul/long 0.0208 2.60017699876
+ pair_coeff @atom:ha @atom:ha lj/charmm/coul/long 0.0161 2.62547852236
+ pair_coeff @atom:hn @atom:hn lj/charmm/coul/long 0.0100 1.10649620793
+ pair_coeff @atom:ho @atom:ho lj/charmm/coul/long 0.0047 0.537924646013
+ pair_coeff @atom:hs @atom:hs lj/charmm/coul/long 0.0124 1.08903459305
+ pair_coeff @atom:hp @atom:hp lj/charmm/coul/long 0.0144 1.07460203382
+ pair_coeff @atom:o @atom:o lj/charmm/coul/long 0.1463 3.04812087425
+ pair_coeff @atom:os @atom:os lj/charmm/coul/long 0.0726 3.15609779888
+ pair_coeff @atom:oh @atom:oh lj/charmm/coul/long 0.0930 3.24287133403
+ pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1078 3.39770953124
+ pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/long 0.0988 3.31521230994
+ pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/long 0.1596 3.47895949434
+ pair_coeff @atom:n @atom:n lj/charmm/coul/long 0.1636 3.18086478325
+ pair_coeff @atom:s @atom:s lj/charmm/coul/long 0.2824 3.53241341743
+ pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/long 0.2295 3.6940224449
+ pair_coeff @atom:f @atom:f lj/charmm/coul/long 0.0832 3.03422285424
+ pair_coeff @atom:cl @atom:cl lj/charmm/coul/long 0.2638 3.46595237305
+ pair_coeff @atom:br @atom:br lj/charmm/coul/long 0.3932 3.61259430206
+ pair_coeff @atom:i @atom:i lj/charmm/coul/long 0.4955 3.84119891313
+ pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/long 0.1098 3.27351824993
+ pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/long 0.0941 3.38416787073
+ pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/long 0.0858 3.36510263816
+ pair_coeff @atom:na @atom:na lj/charmm/coul/long 0.2042 3.20580994736
+ pair_coeff @atom:nh @atom:nh lj/charmm/coul/long 0.2150 3.18995195017
+ pair_coeff @atom:n+ @atom:n+ lj/charmm/coul/long 0.7828 2.85586493087
+ pair_coeff @atom:n9 @atom:n9 lj/charmm/coul/long 0.0095 4.04468018036
+ pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/long 0.0208 2.42199725514
+ pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/long 0.0208 2.24381751151
+ pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/long 0.0208 2.06563776788
+ pair_coeff @atom:hx @atom:hx lj/charmm/coul/long 0.0208 1.88745802425
+ pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/long 0.0161 2.53638865055
+ pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/long 0.0161 2.44729877873
+ pair_coeff @atom:cx @atom:cx lj/charmm/coul/long 0.1078 3.39770953124
+ pair_coeff @atom:cy @atom:cy lj/charmm/coul/long 0.1078 3.39770953124
+ pair_coeff @atom:c @atom:c lj/charmm/coul/long 0.0988 3.31521230994
+ pair_coeff @atom:cs @atom:cs lj/charmm/coul/long 0.0988 3.31521230994
+ pair_coeff @atom:ca @atom:ca lj/charmm/coul/long 0.0988 3.31521230994
+ pair_coeff @atom:cc @atom:cc lj/charmm/coul/long 0.0988 3.31521230994
+ pair_coeff @atom:cd @atom:cd lj/charmm/coul/long 0.0988 3.31521230994
+ pair_coeff @atom:ce @atom:ce lj/charmm/coul/long 0.0988 3.31521230994
+ pair_coeff @atom:cf @atom:cf lj/charmm/coul/long 0.0988 3.31521230994
+ pair_coeff @atom:cp @atom:cp lj/charmm/coul/long 0.0988 3.31521230994
+ pair_coeff @atom:cq @atom:cq lj/charmm/coul/long 0.0988 3.31521230994
+ pair_coeff @atom:cz @atom:cz lj/charmm/coul/long 0.0988 3.31521230994
+ pair_coeff @atom:cg @atom:cg lj/charmm/coul/long 0.1596 3.47895949434
+ pair_coeff @atom:ch @atom:ch lj/charmm/coul/long 0.1596 3.47895949434
+ pair_coeff @atom:cu @atom:cu lj/charmm/coul/long 0.0988 3.31521230994
+ pair_coeff @atom:cv @atom:cv lj/charmm/coul/long 0.0988 3.31521230994
+ pair_coeff @atom:nb @atom:nb lj/charmm/coul/long 0.0941 3.38416787073
+ pair_coeff @atom:nc @atom:nc lj/charmm/coul/long 0.0941 3.38416787073
+ pair_coeff @atom:nd @atom:nd lj/charmm/coul/long 0.0941 3.38416787073
+ pair_coeff @atom:ne @atom:ne lj/charmm/coul/long 0.0941 3.38416787073
+ pair_coeff @atom:nf @atom:nf lj/charmm/coul/long 0.0941 3.38416787073
+ pair_coeff @atom:no @atom:no lj/charmm/coul/long 0.0858 3.36510263816
+ pair_coeff @atom:n7 @atom:n7 lj/charmm/coul/long 0.0522 3.50764643306
+ pair_coeff @atom:n8 @atom:n8 lj/charmm/coul/long 0.0323 3.65019022796
+ pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/long 3.8748 2.49950544361
+ pair_coeff @atom:nx @atom:nx lj/charmm/coul/long 2.5453 2.58859531543
+ pair_coeff @atom:ny @atom:ny lj/charmm/coul/long 1.6959 2.67768518724
+ pair_coeff @atom:nz @atom:nz lj/charmm/coul/long 1.1450 2.76677505906
+ pair_coeff @atom:ns @atom:ns lj/charmm/coul/long 0.1174 3.26995465506
+ pair_coeff @atom:nt @atom:nt lj/charmm/coul/long 0.0851 3.35904452688
+ pair_coeff @atom:nu @atom:nu lj/charmm/coul/long 0.1545 3.27904182199
+ pair_coeff @atom:nv @atom:nv lj/charmm/coul/long 0.1120 3.3681316938
+ pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/long 0.2824 3.53241341743
+ pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/long 0.2824 3.53241341743
+ pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/long 0.2824 3.53241341743
+ pair_coeff @atom:sx @atom:sx lj/charmm/coul/long 0.2824 3.53241341743
+ pair_coeff @atom:sy @atom:sy lj/charmm/coul/long 0.2824 3.53241341743
+ pair_coeff @atom:sh @atom:sh lj/charmm/coul/long 0.2824 3.53241341743
+ pair_coeff @atom:ss @atom:ss lj/charmm/coul/long 0.2824 3.53241341743
+ pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/long 0.2295 3.6940224449
+ pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/long 0.2295 3.6940224449
+ pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/long 0.2295 3.6940224449
+ pair_coeff @atom:pb @atom:pb lj/charmm/coul/long 0.2295 3.6940224449
+ pair_coeff @atom:px @atom:px lj/charmm/coul/long 0.2295 3.6940224449
+ pair_coeff @atom:py @atom:py lj/charmm/coul/long 0.2295 3.6940224449
+ pair_coeff @atom:pc @atom:pc lj/charmm/coul/long 0.2295 3.6940224449
+ pair_coeff @atom:pd @atom:pd lj/charmm/coul/long 0.2295 3.6940224449
+ pair_coeff @atom:pe @atom:pe lj/charmm/coul/long 0.2295 3.6940224449
+ pair_coeff @atom:pf @atom:pf lj/charmm/coul/long 0.2295 3.6940224449
+ } # (end of pair_coeffs)
+
+ write_once("In Settings") {
+ bond_coeff @bond:ow-hw harmonic 612.98 0.957 # TIP3P_Water 1
+ bond_coeff @bond:hw-hw harmonic 15.17 1.514 # TIP3P_Water 1
+ bond_coeff @bond:br-br harmonic 81.01 2.542 # SOURCE1 4
+ bond_coeff @bond:br-c1 harmonic 227.01 1.787 # SOURCE2 4 0.0024
+ bond_coeff @bond:br-c2 harmonic 168.91 1.893 # SOURCE1_SOURCE5 25 0.0078
+ bond_coeff @bond:br-c harmonic 146.48 1.946 # SOURCE2 2 0.0285
+ bond_coeff @bond:br-c3 harmonic 134.73 1.978 # SOURCE1_SOURCE5 146 0.0118
+ bond_coeff @bond:br-ca harmonic 162.15 1.908 # SOURCE1_SOURCE5 462 0.0052
+ bond_coeff @bond:br-cc harmonic 172.53 1.885 # SOURCE4_SOURCE5 128 0.0078
+ bond_coeff @bond:br-cx harmonic 154.63 1.926 # SOURCE1_SOURCE5 11 0.0019
+ bond_coeff @bond:br-n1 harmonic 141.51 1.860 # SOUECE3 1
+ bond_coeff @bond:br-n2 harmonic 88.47 2.038 # SOURCE3 5 0.1082
+ bond_coeff @bond:br-n harmonic 136.53 1.873 # SOURCE3 4 0.0046
+ bond_coeff @bond:br-n3 harmonic 110.41 1.952 # SOURCE3 2
+ bond_coeff @bond:br-n4 harmonic 118.29 1.926 # SOURCE3 3 0.0013
+ bond_coeff @bond:br-na harmonic 96.95 2.002 # SOURCE3 7 0.2156
+ bond_coeff @bond:br-nh harmonic 112.77 1.944 # SOURCE3 1
+ bond_coeff @bond:br-no harmonic 75.65 2.101 # SOURCE3 1
+ bond_coeff @bond:br-o harmonic 193.58 1.800 # SOUECE3 1
+ bond_coeff @bond:br-oh harmonic 160.87 1.866 # SOURCE3 1
+ bond_coeff @bond:br-os harmonic 151.88 1.887 # SOURCE3 2
+ bond_coeff @bond:br-p2 harmonic 133.12 2.210 # SOURCE3 9 0.0510
+ bond_coeff @bond:br-p3 harmonic 126.80 2.231 # SOURCE3 3 0.0101
+ bond_coeff @bond:br-p4 harmonic 145.88 2.171 # SOUECE3 1
+ bond_coeff @bond:br-p5 harmonic 137.54 2.196 # SOURCE3 3 0.0099
+ bond_coeff @bond:br-s harmonic 169.20 2.220 # SOUECE3 1
+ bond_coeff @bond:br-s4 harmonic 128.80 2.341 # SOURCE3 1
+ bond_coeff @bond:br-s6 harmonic 171.57 2.214 # SOURCE3 3 0.0443
+ bond_coeff @bond:br-sh harmonic 173.58 2.209 # SOURCE3 1
+ bond_coeff @bond:br-ss harmonic 176.02 2.203 # SOURCE3 3 0.0035
+ bond_coeff @bond:c1-c1 harmonic 837.28 1.198 # SOURCE1_SOURCE5 659 0.0039
+ bond_coeff @bond:c1-c2 harmonic 535.85 1.307 # SOURCE1 18
+ bond_coeff @bond:c1-c3 harmonic 295.86 1.467 # SOURCE1_SOURCE5 795 0.0034
+ bond_coeff @bond:c1-ca harmonic 325.62 1.440 # SOUECE3 1
+ bond_coeff @bond:c1-ce harmonic 518.69 1.315 # SOURCE4 6 0.0086
+ bond_coeff @bond:c1-cg harmonic 776.82 1.216 # SOURCE3_SOURCE5 179 0.0036
+ bond_coeff @bond:c1-ch harmonic 765.43 1.219 # SOURCE3_SOURCE5 13 0.0016
+ bond_coeff @bond:c1-cl harmonic 261.49 1.631 # SOURCE2 6 0.0050
+ bond_coeff @bond:c1-cx harmonic 320.55 1.444 # SOURCE1_SOURCE5 24 0.0043
+ bond_coeff @bond:c1-f harmonic 482.19 1.270 # SOURCE2 2 0.0085
+ bond_coeff @bond:c1-ha harmonic 433.72 1.067 # SOURCE3_SOURCE5 343 0.0013
+ bond_coeff @bond:c1-hc harmonic 448.21 1.060 # SOUECE3 1
+ bond_coeff @bond:c1-i harmonic 153.51 1.989 # SOURCE2 4 0.0032
+ bond_coeff @bond:c1-n1 harmonic 891.54 1.153 # SOURCE1_SOURCE5 481 0.0035
+ bond_coeff @bond:c1-n2 harmonic 736.75 1.197 # SOURCE3_SOURCE5 36 0.0076
+ bond_coeff @bond:c1-n3 harmonic 400.99 1.347 # SOURCE2_SOURCE5 10 0.0093
+ bond_coeff @bond:c1-n4 harmonic 309.65 1.417 # SOURCE3 3 0.0032
+ bond_coeff @bond:c1-n harmonic 428.86 1.330 # SOUECE3 1
+ bond_coeff @bond:c1-na harmonic 379.52 1.362 # SOURCE3 8 0.0034
+ bond_coeff @bond:c1-ne harmonic 720.51 1.202 # SOURCE4_SOURCE5 31 0.0124
+ bond_coeff @bond:c1-nf harmonic 720.51 1.202 # SOURCE4_SOURCE5 21 0.0141
+ bond_coeff @bond:c1-nh harmonic 409.04 1.342 # SOURCE4_SOURCE5 33 0.0061
+ bond_coeff @bond:c1-no harmonic 323.48 1.405 # SOURCE3 3 0.0005
+ bond_coeff @bond:c1-o harmonic 794.98 1.172 # SOURCE2_SOURCE5 31 0.0068
+ bond_coeff @bond:c1-oh harmonic 422.21 1.326 # SOURCE3 1
+ bond_coeff @bond:c1-os harmonic 435.38 1.318 # SOURCE3_SOURCE5 8 0.0079
+ bond_coeff @bond:c1-p2 harmonic 215.98 1.770 # SOUECE3 1
+ bond_coeff @bond:c1-p3 harmonic 203.86 1.790 # SOUECE3 1
+ bond_coeff @bond:c1-p4 harmonic 203.86 1.790 # SOUECE3 1
+ bond_coeff @bond:c1-p5 harmonic 226.96 1.753 # SOURCE3 2
+ bond_coeff @bond:c1-s2 harmonic 380.51 1.595 # SOURCE3 1
+ bond_coeff @bond:c1-s harmonic 370.61 1.603 # SOURCE1_SOURCE5 37 0.0043
+ bond_coeff @bond:c1-s4 harmonic 239.03 1.746 # SOURCE3 2
+ bond_coeff @bond:c1-s6 harmonic 256.65 1.722 # SOURCE3 2
+ bond_coeff @bond:c1-sh harmonic 291.39 1.680 # SOUECE3 1
+ bond_coeff @bond:c1-ss harmonic 282.80 1.690 # SOURCE1_SOURCE5 49 0.0113
+ bond_coeff @bond:c2-c2 harmonic 481.83 1.334 # SOURCE1_SOURCE5 3727 0.0053
+ bond_coeff @bond:c2-c3 harmonic 255.56 1.510 # SOURCE1_SOURCE5 10204 0.0042
+ bond_coeff @bond:c2-ca harmonic 398.37 1.385 # SOUECE3_SOURCE5 9 0.0149
+ bond_coeff @bond:c2-cc harmonic 437.98 1.359 # SOURCE1_SOURCE5 882 0.0181
+ bond_coeff @bond:c2-cd harmonic 437.98 1.359 # SOURCE1_SOURCE5 882 0.0181
+ bond_coeff @bond:c2-ce harmonic 460.51 1.346 # SOURCE3_SOURCE5 3239 0.0058
+ bond_coeff @bond:c2-cf harmonic 460.51 1.346 # SOURCE3_SOURCE5 3177 0.0057
+ bond_coeff @bond:c2-cl harmonic 192.70 1.731 # SOURCE1_SOURCE5 290 0.0098
+ bond_coeff @bond:c2-cu harmonic 500.05 1.325 # SOURCE2_SOURCE5 11 0.0010
+ bond_coeff @bond:c2-cx harmonic 278.37 1.485 # SOURCE4_SOURCE5 102 0.0061
+ bond_coeff @bond:c2-cy harmonic 255.91 1.509 # SOURCE4_SOURCE5 30 0.0063
+ bond_coeff @bond:c2-f harmonic 368.08 1.339 # SOURCE1_SOURCE5 35 0.0085
+ bond_coeff @bond:c2-h4 harmonic 394.23 1.087 # SOURCE3_SOURCE5 517 0.0028
+ bond_coeff @bond:c2-h5 harmonic 386.13 1.091 # SOURCE4_SOURCE5 116 0.0021
+ bond_coeff @bond:c2-ha harmonic 392.18 1.088 # SOURCE3_SOURCE5 5991 0.0019
+ bond_coeff @bond:c2-hc harmonic 393.86 1.087 # SOURCE3 789 0.0046
+ bond_coeff @bond:c2-hx harmonic 401.39 1.083 # SOURCE3 3 0.0008
+ bond_coeff @bond:c2-i harmonic 98.09 2.170 # SOURCE3_SOURCE5 7 0.0194
+ bond_coeff @bond:c2-n1 harmonic 470.94 1.306 # SOURCE3 4 0.0161
+ bond_coeff @bond:c2-n2 harmonic 518.67 1.282 # SOURCE1_SOURCE5 1004 0.0051
+ bond_coeff @bond:c2-n3 harmonic 412.66 1.340 # SOUECE3 1
+ bond_coeff @bond:c2-n harmonic 330.19 1.399 # SOURCE3_SOURCE5 174 0.0100
+ bond_coeff @bond:c2-n4 harmonic 221.45 1.512 # SOURCE3_SOURCE5 21 0.0133
+ bond_coeff @bond:c2-na harmonic 327.66 1.401 # SOURCE3_SOURCE5 65 0.0179
+ bond_coeff @bond:c2-nc harmonic 458.17 1.313 # SOURCE1 99 0.0095
+ bond_coeff @bond:c2-nd harmonic 458.17 1.313 # SOURCE1 99
+ bond_coeff @bond:c2-ne harmonic 498.75 1.292 # SOURCE3_SOURCE5 310 0.0099
+ bond_coeff @bond:c2-nf harmonic 498.75 1.292 # SOURCE3_SOURCE5 273 0.0098
+ bond_coeff @bond:c2-nh harmonic 345.39 1.387 # SOURCE3_SOURCE5 1559 0.0120
+ bond_coeff @bond:c2-no harmonic 276.95 1.448 # SOURCE4_SOURCE5 27 0.0139
+ bond_coeff @bond:c2-o harmonic 635.23 1.225 # SOURCE4_SOURCE5 35 0.0033
+ bond_coeff @bond:c2-oh harmonic 402.33 1.339 # SOURCE1_SOURCE5 85 0.0126
+ bond_coeff @bond:c2-os harmonic 371.26 1.360 # SOURCE1_SOURCE5 548 0.0107
+ bond_coeff @bond:c2-p2 harmonic 292.48 1.669 # SOURCE3_SOURCE5 87 0.0126
+ bond_coeff @bond:c2-p3 harmonic 179.93 1.834 # SOURCE3 5 0.0042
+ bond_coeff @bond:c2-p4 harmonic 186.11 1.822 # SOUECE3 1
+ bond_coeff @bond:c2-p5 harmonic 166.18 1.863 # SOURCE4_SOURCE5 15 0.0083
+ bond_coeff @bond:c2-pe harmonic 275.11 1.689 # SOURCE3_SOURCE5 60 0.0472
+ bond_coeff @bond:c2-pf harmonic 275.11 1.689 # SOURCE3_SOURCE5 8 0.0019
+ bond_coeff @bond:c2-s2 harmonic 362.64 1.610 # SOURCE2 1
+ bond_coeff @bond:c2-s harmonic 247.65 1.734 # SOURCE3 4 0.0034
+ bond_coeff @bond:c2-s4 harmonic 229.42 1.760 # SOUECE3 1
+ bond_coeff @bond:c2-s6 harmonic 229.42 1.760 # SOUECE3 1
+ bond_coeff @bond:c2-sh harmonic 215.23 1.782 # SOURCE4_SOURCE5 13 0.0077
+ bond_coeff @bond:c2-ss harmonic 246.19 1.736 # SOURCE1 209 0.0155
+ bond_coeff @bond:c3-c3 harmonic 232.52 1.538 # SOURCE1_SOURCE5 88072 0.0058
+ bond_coeff @bond:c3-ca harmonic 250.32 1.516 # SOURCE1_SOURCE5 10699 0.0054
+ bond_coeff @bond:c3-cc harmonic 262.64 1.502 # SOURCE3_SOURCE5 3926 0.0049
+ bond_coeff @bond:c3-cd harmonic 262.64 1.502 # SOURCE3_SOURCE5 3926 0.0049
+ bond_coeff @bond:c3-ce harmonic 250.06 1.516 # SOURCE3_SOURCE5 1210 0.0060
+ bond_coeff @bond:c3-cf harmonic 250.23 1.516 # SOURCE3_SOURCE5 345 0.0071
+ bond_coeff @bond:c3-cl harmonic 155.52 1.804 # SOURCE1_SOURCE5 1173 0.0119
+ bond_coeff @bond:c3-cu harmonic 284.82 1.478 # SOURCE1 7
+ bond_coeff @bond:c3-cv harmonic 274.17 1.489 # SOURCE1 11
+ bond_coeff @bond:c3-cx harmonic 247.95 1.518 # SOURCE1_SOURCE5 1561 0.0054
+ bond_coeff @bond:c3-cy harmonic 236.93 1.532 # SOURCE1_SOURCE5 522 0.0055
+ bond_coeff @bond:c3-f harmonic 352.65 1.350 # SOURCE1_SOURCE5 2188 0.0139
+ bond_coeff @bond:c3-h1 harmonic 375.92 1.097 # SOURCE3_SOURCE5 112144 0.0055
+ bond_coeff @bond:c3-h2 harmonic 377.33 1.096 # SOURCE3_SOURCE5 2681 0.0032
+ bond_coeff @bond:c3-h3 harmonic 379.47 1.095 # SOURCE4_SOURCE5 64 0.0028
+ bond_coeff @bond:c3-hc harmonic 375.92 1.097 # SOURCE3_SOURCE5 133628 0.0015
+ bond_coeff @bond:c3-hx harmonic 386.49 1.091 # SOURCE3_SOURCE5 6495 0.0022
+ bond_coeff @bond:c3-i harmonic 88.97 2.212 # SOURCE1_SOURCE5 35 0.0128
+ bond_coeff @bond:c3-n1 harmonic 292.28 1.433 # SOURCE3_SOURCE5 7 0.0033
+ bond_coeff @bond:c3-n2 harmonic 259.91 1.466 # SOURCE1_SOURCE5 816 0.0087
+ bond_coeff @bond:c3-n harmonic 263.77 1.462 # SOURCE1_SOURCE5 4576 0.0061
+ bond_coeff @bond:c3-n3 harmonic 261.19 1.465 # SOURCE1_SOURCE5 15206 0.0039
+ bond_coeff @bond:c3-n4 harmonic 222.58 1.511 # SOURCE1_SOURCE5 2375 0.0125
+ bond_coeff @bond:c3-na harmonic 262.85 1.463 # SOURCE3_SOURCE5 1732 0.0077
+ bond_coeff @bond:c3-nc harmonic 269.31 1.456 # SOURCE3 9 0.0109
+ bond_coeff @bond:c3-nd harmonic 269.31 1.456 # SOURCE3 9
+ bond_coeff @bond:c3-nh harmonic 261.84 1.464 # SOURCE3_SOURCE5 3492 0.0064
+ bond_coeff @bond:c3-no harmonic 206.37 1.533 # SOURCE1_SOURCE5 150 0.0187
+ bond_coeff @bond:c3-o harmonic 438.11 1.317 # SOURCE4 8 0.0193
+ bond_coeff @bond:c3-oh harmonic 293.40 1.423 # SOURCE1_SOURCE5 8884 0.0067
+ bond_coeff @bond:c3-os harmonic 284.76 1.432 # SOURCE1_SOURCE5 17971 0.0103
+ bond_coeff @bond:c3-p2 harmonic 169.71 1.855 # SOURCE3 9 0.0125
+ bond_coeff @bond:c3-p3 harmonic 168.21 1.858 # SOURCE3_SOURCE5 221 0.0094
+ bond_coeff @bond:c3-p4 harmonic 177.58 1.839 # SOURCE3_SOURCE5 45 0.0106
+ bond_coeff @bond:c3-p5 harmonic 177.19 1.839 # SOURCE1_SOURCE5 408 0.0183
+ bond_coeff @bond:c3-px harmonic 182.68 1.829 # SOURCE3_SOURCE5 35 0.0083
+ bond_coeff @bond:c3-py harmonic 177.09 1.840 # SOURCE3_SOURCE5 39 0.0126
+ bond_coeff @bond:c3-s harmonic 180.03 1.845 # SOURCE3 4 0.0185
+ bond_coeff @bond:c3-s4 harmonic 187.48 1.831 # SOURCE1_SOURCE5 326 0.0096
+ bond_coeff @bond:c3-s6 harmonic 200.07 1.808 # SOURCE1_SOURCE5 644 0.0143
+ bond_coeff @bond:c3-sh harmonic 180.78 1.843 # SOURCE3_SOURCE5 189 0.0058
+ bond_coeff @bond:c3-ss harmonic 182.96 1.839 # SOURCE1_SOURCE5 2732 0.0105
+ bond_coeff @bond:c3-sx harmonic 181.64 1.842 # SOURCE3_SOURCE5 99 0.0121
+ bond_coeff @bond:c3-sy harmonic 199.39 1.809 # SOURCE3_SOURCE5 162 0.0094
+ bond_coeff @bond:ca-ca harmonic 378.57 1.398 # SOURCE1_SOURCE5 121206 0.0061
+ bond_coeff @bond:ca-cc harmonic 308.19 1.456 # SOURCE1_SOURCE5 2424 0.0121
+ bond_coeff @bond:ca-cd harmonic 308.19 1.456 # SOURCE1_SOURCE5 2424 0.0121
+ bond_coeff @bond:ca-ce harmonic 286.51 1.476 # SOURCE1_SOURCE5 1750 0.0089
+ bond_coeff @bond:ca-cf harmonic 286.51 1.476 # SOURCE1_SOURCE5 1750 0.0089
+ bond_coeff @bond:ca-cg harmonic 334.12 1.433 # SOURCE1_SOURCE5 318 0.0029
+ bond_coeff @bond:ca-ch harmonic 334.12 1.433 # SOURCE1_SOURCE5 318 0.0029
+ bond_coeff @bond:ca-cl harmonic 181.97 1.750 # SOURCE1_SOURCE5 2919 0.0059
+ bond_coeff @bond:ca-cp harmonic 368.44 1.406 # CORR_SOURCE5 2042 0.0049
+ bond_coeff @bond:ca-cq harmonic 368.44 1.406 # CORR_SOURCE5 2042 0.0049
+ bond_coeff @bond:ca-cx harmonic 273.13 1.490 # SOURCE1_SOURCE5 165 0.0091
+ bond_coeff @bond:ca-cy harmonic 250.49 1.515 # SOURCE4_SOURCE5 35 0.0055
+ bond_coeff @bond:ca-f harmonic 353.59 1.349 # SOURCE1_SOURCE5 1239 0.0057
+ bond_coeff @bond:ca-h4 harmonic 390.15 1.089 # SOURCE3_SOURCE5 2643 0.0010
+ bond_coeff @bond:ca-h5 harmonic 392.37 1.088 # SOURCE3_SOURCE5 299 0.0007
+ bond_coeff @bond:ca-ha harmonic 395.72 1.086 # SOURCE3_SOURCE5 65456 0.0010
+ bond_coeff @bond:ca-i harmonic 108.27 2.129 # SOURCE1_SOURCE5 61 0.0076
+ bond_coeff @bond:ca-n1 harmonic 420.66 1.335 # SOURCE3_SOURCE5 6 0.0078
+ bond_coeff @bond:ca-n2 harmonic 476.53 1.303 # SOURCE4 7 0.0058
+ bond_coeff @bond:ca-n harmonic 315.21 1.412 # SOURCE3_SOURCE5 1254 0.0090
+ bond_coeff @bond:ca-n4 harmonic 244.03 1.484 # SOURCE1_SOURCE5 28 0.0065
+ bond_coeff @bond:ca-na harmonic 349.52 1.384 # SOURCE1_SOURCE5 2751 0.0095
+ bond_coeff @bond:ca-nb harmonic 414.24 1.339 # SOURCE3_SOURCE5 6806 0.0055
+ bond_coeff @bond:ca-nc harmonic 394.62 1.352 # SOURCE1_SOURCE5 2672 0.0030
+ bond_coeff @bond:ca-nd harmonic 394.62 1.352 # SOURCE1_SOURCE5 2672 0.0030
+ bond_coeff @bond:ca-ne harmonic 320.07 1.408 # SOURCE1_SOURCE5 276 0.0093
+ bond_coeff @bond:ca-nf harmonic 320.07 1.408 # SOURCE1_SOURCE5 276 0.0093
+ bond_coeff @bond:ca-nh harmonic 347.06 1.386 # SOURCE1_SOURCE5 2785 0.0134
+ bond_coeff @bond:ca-no harmonic 257.38 1.469 # SOURCE1_SOURCE5 454 0.0049
+ bond_coeff @bond:ca-o harmonic 606.45 1.236 # SOURCE4_SOURCE5 17 0.0088
+ bond_coeff @bond:ca-oh harmonic 365.55 1.364 # SOURCE1_SOURCE5 3637 0.0062
+ bond_coeff @bond:ca-os harmonic 357.53 1.370 # SOURCE1_SOURCE5 6900 0.0064
+ bond_coeff @bond:ca-p2 harmonic 176.94 1.840 # SOUECE3 1
+ bond_coeff @bond:ca-p3 harmonic 184.18 1.826 # SOURCE1_SOURCE5 156 0.0180
+ bond_coeff @bond:ca-p4 harmonic 194.74 1.806 # SOUECE3 1
+ bond_coeff @bond:ca-p5 harmonic 200.84 1.795 # SOURCE1_SOURCE5 577 0.0028
+ bond_coeff @bond:ca-pe harmonic 182.48 1.829 # SOURCE3 10 0.0042
+ bond_coeff @bond:ca-pf harmonic 182.48 1.829 # SOURCE3 10 0.0042
+ bond_coeff @bond:ca-px harmonic 184.54 1.825 # SOURCE3 5 0.0168
+ bond_coeff @bond:ca-py harmonic 189.18 1.816 # SOURCE4_SOURCE5 34 0.0098
+ bond_coeff @bond:ca-s harmonic 244.02 1.739 # SOURCE3 2
+ bond_coeff @bond:ca-s4 harmonic 211.54 1.788 # SOURCE1 51 0.0048
+ bond_coeff @bond:ca-s6 harmonic 224.85 1.767 # SOURCE1_SOURCE5 258 0.0041
+ bond_coeff @bond:ca-sh harmonic 215.91 1.781 # SOURCE4_SOURCE5 40 0.0053
+ bond_coeff @bond:ca-ss harmonic 216.10 1.781 # SOURCE1_SOURCE5 1016 0.0068
+ bond_coeff @bond:ca-sx harmonic 190.35 1.825 # SOURCE4_SOURCE5 90 0.0050
+ bond_coeff @bond:ca-sy harmonic 209.78 1.791 # SOURCE3_SOURCE5 703 0.0076
+ bond_coeff @bond:c-c1 harmonic 303.33 1.460 # SOUECE3 1
+ bond_coeff @bond:c-c2 harmonic 368.17 1.406 # SOURCE3 2 0.0370
+ bond_coeff @bond:c-c harmonic 224.38 1.548 # SOURCE1_SOURCE5 254 0.0090
+ bond_coeff @bond:c-c3 harmonic 243.22 1.524 # SOURCE1_SOURCE5 12697 0.0077
+ bond_coeff @bond:c-ca harmonic 272.66 1.491 # SOURCE1_SOURCE5 4357 0.0085
+ bond_coeff @bond:c-cc harmonic 295.35 1.468 # SOURCE3_SOURCE5 1864 0.0130
+ bond_coeff @bond:cc-cc harmonic 340.18 1.428 # SOURCE1_SOURCE5 4559 0.0096
+ bond_coeff @bond:cc-cd harmonic 416.13 1.373 # SOURCE3_SOURCE5 8451 0.0091
+ bond_coeff @bond:cc-ce harmonic 309.82 1.454 # CORR_SOURCE5 396 0.0089
+ bond_coeff @bond:cc-cf harmonic 427.69 1.366 # CORR_SOURCE5 156 0.0107
+ bond_coeff @bond:cc-cg harmonic 342.76 1.426 # SOURCE1_SOURCE5 109 0.0049
+ bond_coeff @bond:cc-ch harmonic 341.16 1.427 # SOURCE1 560
+ bond_coeff @bond:cc-cl harmonic 190.08 1.735 # CORR_SOURCE5 137 0.0076
+ bond_coeff @bond:cc-cx harmonic 290.53 1.472 # CORR_SOURCE5 37 0.0035
+ bond_coeff @bond:c-cd harmonic 295.35 1.468 # SOURCE3_SOURCE5 1864 0.0130
+ bond_coeff @bond:c-ce harmonic 280.40 1.482 # SOURCE1_SOURCE5 3022 0.0115
+ bond_coeff @bond:c-cf harmonic 280.40 1.482 # SOURCE1_SOURCE5 3022 0.0115
+ bond_coeff @bond:cc-f harmonic 364.99 1.341 # SOURCE4_SOURCE5 70 0.0039
+ bond_coeff @bond:c-cg harmonic 312.91 1.451 # SOURCE3_SOURCE5 11 0.0089
+ bond_coeff @bond:c-ch harmonic 312.91 1.451 # SOURCE3_SOURCE5 11 0.0089
+ bond_coeff @bond:cc-h4 harmonic 403.88 1.082 # SOURCE3_SOURCE5 4457 0.0016
+ bond_coeff @bond:cc-h5 harmonic 403.49 1.082 # SOURCE3_SOURCE5 879 0.0012
+ bond_coeff @bond:cc-ha harmonic 400.06 1.084 # SOURCE3_SOURCE5 4706 0.0018
+ bond_coeff @bond:c-cl harmonic 156.23 1.803 # SOURCE3_SOURCE5 16 0.0187
+ bond_coeff @bond:cc-n2 harmonic 500.74 1.290 # CORR_SOURCE5 156 0.0074
+ bond_coeff @bond:cc-n harmonic 353.83 1.381 # SOURCE3_SOURCE5 1142 0.0085
+ bond_coeff @bond:cc-n4 harmonic 236.72 1.493 # SOURCE4 7 0.0148
+ bond_coeff @bond:cc-na harmonic 354.49 1.380 # SOURCE3_SOURCE5 6739 0.0088
+ bond_coeff @bond:cc-nc harmonic 369.10 1.369 # SOURCE1_SOURCE5 2269 0.0086
+ bond_coeff @bond:cc-nd harmonic 450.71 1.317 # SOURCE3_SOURCE5 4612 0.0083
+ bond_coeff @bond:cc-ne harmonic 356.61 1.379 # SOURCE4_SOURCE5 82 0.0119
+ bond_coeff @bond:cc-nf harmonic 485.08 1.298 # CORR_SOURCE5 41 0.0113
+ bond_coeff @bond:cc-nh harmonic 363.47 1.373 # SOURCE3_SOURCE5 976 0.0106
+ bond_coeff @bond:cc-no harmonic 296.62 1.429 # SOURCE4_SOURCE5 386 0.0074
+ bond_coeff @bond:cc-oh harmonic 389.45 1.347 # CORR_SOURCE5 248 0.0073
+ bond_coeff @bond:cc-os harmonic 367.90 1.362 # SOURCE3_SOURCE5 1859 0.0083
+ bond_coeff @bond:cc-pd harmonic 240.75 1.733 # SOURCE3 84 0.0161
+ bond_coeff @bond:cc-sh harmonic 223.28 1.769 # SOURCE4_SOURCE5 22 0.0030
+ bond_coeff @bond:cc-ss harmonic 231.98 1.756 # SOURCE3_SOURCE5 2011 0.0134
+ bond_coeff @bond:cc-sx harmonic 198.26 1.811 # SOURCE4_SOURCE5 44 0.0033
+ bond_coeff @bond:cc-sy harmonic 214.05 1.784 # CORR_SOURCE5 73 0.0082
+ bond_coeff @bond:c-cu harmonic 360.20 1.412 # SOURCE2 1
+ bond_coeff @bond:c-cx harmonic 265.90 1.498 # SOURCE1_SOURCE5 246 0.0109
+ bond_coeff @bond:c-cy harmonic 222.38 1.551 # SOURCE1_SOURCE5 374 0.0059
+ bond_coeff @bond:cd-cd harmonic 340.18 1.428 # SOURCE1_SOURCE5 4559 0.0096
+ bond_coeff @bond:cd-ce harmonic 427.69 1.366 # CORR_SOURCE5 156 0.0107
+ bond_coeff @bond:cd-cf harmonic 309.82 1.454 # CORR_SOURCE5 396 0.0089
+ bond_coeff @bond:cd-cg harmonic 341.16 1.427 # SOURCE1 560
+ bond_coeff @bond:cd-ch harmonic 342.76 1.426 # SOURCE1_SOURCE5 109 0.0049
+ bond_coeff @bond:cd-cl harmonic 190.08 1.735 # CORR_SOURCE5 137 0.0076
+ bond_coeff @bond:cd-cx harmonic 290.53 1.472 # CORR_SOURCE5 37 0.0035
+ bond_coeff @bond:cd-cy harmonic 259.34 1.505 # SOURCE4_SOURCE5 21 0.0007
+ bond_coeff @bond:cd-h4 harmonic 403.88 1.082 # SOURCE3_SOURCE5 4457 0.0016
+ bond_coeff @bond:cd-h5 harmonic 403.68 1.082 # SOURCE3_SOURCE5 578 0.0013
+ bond_coeff @bond:cd-ha harmonic 400.06 1.084 # SOURCE3_SOURCE5 4706 0.0018
+ bond_coeff @bond:cd-n2 harmonic 500.74 1.290 # CORR_SOURCE5 156 0.0074
+ bond_coeff @bond:cd-n harmonic 353.83 1.381 # SOURCE3_SOURCE5 1142 0.0085
+ bond_coeff @bond:cd-na harmonic 354.49 1.380 # SOURCE3_SOURCE5 6739 0.0088
+ bond_coeff @bond:cd-nc harmonic 450.71 1.317 # SOURCE3_SOURCE5 4612 0.0083
+ bond_coeff @bond:cd-nd harmonic 369.10 1.369 # SOURCE1_SOURCE5 2269 0.0086
+ bond_coeff @bond:cd-ne harmonic 485.08 1.298 # CORR_SOURCE5 41 0.0113
+ bond_coeff @bond:cd-nh harmonic 363.47 1.373 # SOURCE3_SOURCE5 976 0.0106
+ bond_coeff @bond:cd-oh harmonic 389.45 1.347 # CORR_SOURCE5 248 0.0073
+ bond_coeff @bond:cd-os harmonic 367.90 1.362 # SOURCE3_SOURCE5 1859 0.0083
+ bond_coeff @bond:cd-pc harmonic 240.75 1.733 # SOURCE3 84
+ bond_coeff @bond:cd-ss harmonic 231.98 1.756 # SOURCE3_SOURCE5 2011 0.0134
+ bond_coeff @bond:cd-sy harmonic 214.05 1.784 # CORR_SOURCE5 73 0.0082
+ bond_coeff @bond:ce-ce harmonic 306.13 1.457 # SOURCE1_SOURCE5 1000 0.0092
+ bond_coeff @bond:ce-cf harmonic 452.16 1.351 # SOURCE1_SOURCE5 1908 0.0059
+ bond_coeff @bond:ce-cg harmonic 341.16 1.427 # SOURCE1_SOURCE5 238 0.0053
+ bond_coeff @bond:ce-ch harmonic 336.29 1.431 # SOURCE1 22
+ bond_coeff @bond:ce-cl harmonic 174.72 1.764 # SOURCE4_SOURCE5 90 0.0111
+ bond_coeff @bond:ce-cx harmonic 261.83 1.502 # SOURCE4_SOURCE5 31 0.0075
+ bond_coeff @bond:ce-cy harmonic 250.06 1.516 # SOURCE4_SOURCE5 53 0.0043
+ bond_coeff @bond:ce-h4 harmonic 385.40 1.092 # CORR_SOURCE5 315 0.0033
+ bond_coeff @bond:ce-ha harmonic 391.44 1.088 # SOURCE3_SOURCE5 2751 0.0014
+ bond_coeff @bond:ce-n1 harmonic 461.59 1.311 # CORR_SOURCE5 16 0.0049
+ bond_coeff @bond:ce-n2 harmonic 506.97 1.287 # SOURCE1_SOURCE5 896 0.0038
+ bond_coeff @bond:ce-n harmonic 301.69 1.424 # CORR_SOURCE5 209 0.0059
+ bond_coeff @bond:ce-na harmonic 305.30 1.421 # SOURCE4_SOURCE5 11 0.0050
+ bond_coeff @bond:ce-ne harmonic 336.57 1.394 # SOURCE3_SOURCE5 69 0.0151
+ bond_coeff @bond:ce-nf harmonic 489.14 1.296 # CORR_SOURCE5 101 0.0097
+ bond_coeff @bond:ce-nh harmonic 341.71 1.390 # CORR_SOURCE5 300 0.0133
+ bond_coeff @bond:ce-oh harmonic 384.73 1.350 # CORR_SOURCE5 58 0.0102
+ bond_coeff @bond:ce-os harmonic 355.66 1.371 # CORR_SOURCE5 96 0.0128
+ bond_coeff @bond:ce-p2 harmonic 190.37 1.814 # SOUECE3 1
+ bond_coeff @bond:ce-pe harmonic 188.22 1.818 # SOURCE3 8 0.0108
+ bond_coeff @bond:ce-px harmonic 186.64 1.821 # SOURCE3 6 0.0046
+ bond_coeff @bond:ce-py harmonic 194.96 1.806 # SOURCE3_SOURCE5 22 0.0142
+ bond_coeff @bond:ce-s harmonic 291.39 1.680 # SOUECE3 1
+ bond_coeff @bond:ce-ss harmonic 215.60 1.781 # SOURCE4_SOURCE5 56 0.0098
+ bond_coeff @bond:ce-sx harmonic 193.92 1.819 # SOURCE3_SOURCE5 30 0.0101
+ bond_coeff @bond:ce-sy harmonic 211.48 1.788 # SOURCE3_SOURCE5 41 0.0169
+ bond_coeff @bond:c-f harmonic 387.77 1.325 # SOURCE2 6 0.0147
+ bond_coeff @bond:cf-cf harmonic 306.13 1.457 # SOURCE1_SOURCE5 1000 0.0092
+ bond_coeff @bond:cf-cg harmonic 336.29 1.431 # SOURCE1 22
+ bond_coeff @bond:cf-ch harmonic 341.16 1.427 # SOURCE1_SOURCE5 238 0.0053
+ bond_coeff @bond:cf-h4 harmonic 385.40 1.092 # CORR_SOURCE5 315 0.0033
+ bond_coeff @bond:cf-ha harmonic 391.44 1.088 # SOURCE3_SOURCE5 2751 0.0014
+ bond_coeff @bond:cf-n1 harmonic 461.59 1.311 # CORR_SOURCE5 16 0.0049
+ bond_coeff @bond:cf-n2 harmonic 506.97 1.287 # SOURCE1_SOURCE5 896 0.0038
+ bond_coeff @bond:cf-n harmonic 301.69 1.424 # CORR_SOURCE5 209 0.0059
+ bond_coeff @bond:cf-ne harmonic 489.14 1.296 # CORR_SOURCE5 101 0.0097
+ bond_coeff @bond:cf-nf harmonic 336.57 1.394 # SOURCE3_SOURCE5 62 0.0156
+ bond_coeff @bond:cf-nh harmonic 341.71 1.390 # CORR_SOURCE5 300 0.0133
+ bond_coeff @bond:cf-oh harmonic 384.73 1.350 # CORR_SOURCE5 58 0.0102
+ bond_coeff @bond:cf-os harmonic 355.66 1.371 # CORR_SOURCE5 96 0.0128
+ bond_coeff @bond:cf-p2 harmonic 190.37 1.814 # SOUECE3 1
+ bond_coeff @bond:cf-pf harmonic 188.22 1.818 # SOURCE3 8
+ bond_coeff @bond:cf-px harmonic 186.64 1.821 # SOURCE3 6
+ bond_coeff @bond:cf-py harmonic 194.96 1.806 # SOURCE3_SOURCE5 17 0.0171
+ bond_coeff @bond:cf-s harmonic 291.39 1.680 # SOUECE3 1
+ bond_coeff @bond:cf-sx harmonic 193.92 1.819 # SOURCE3_SOURCE5 25 0.0105
+ bond_coeff @bond:cf-sy harmonic 211.48 1.788 # SOURCE3_SOURCE5 36 0.0177
+ bond_coeff @bond:cg-cg harmonic 421.79 1.369 # SOURCE1_SOURCE5 62 0.0025
+ bond_coeff @bond:cg-ch harmonic 811.54 1.206 # SOURCE1_SOURCE5 156 0.0023
+ bond_coeff @bond:cg-n1 harmonic 879.32 1.157 # SOURCE1_SOURCE5 879 0.0015
+ bond_coeff @bond:cg-ne harmonic 435.38 1.326 # SOURCE4_SOURCE5 68 0.0013
+ bond_coeff @bond:cg-pe harmonic 339.39 1.621 # SOURCE3 11 0.2008
+ bond_coeff @bond:c-h4 harmonic 350.25 1.112 # SOURCE4_SOURCE5 506 0.0025
+ bond_coeff @bond:c-h5 harmonic 361.80 1.105 # SOURCE4_SOURCE5 163 0.0038
+ bond_coeff @bond:c-ha harmonic 368.78 1.101 # SOURCE3 53 0.0102
+ bond_coeff @bond:ch-ch harmonic 421.79 1.369 # SOURCE1_SOURCE5 62 0.0025
+ bond_coeff @bond:ch-n1 harmonic 879.32 1.157 # SOURCE1_SOURCE5 879 0.0015
+ bond_coeff @bond:ch-nf harmonic 435.38 1.326 # SOURCE4_SOURCE5 51 0.0014
+ bond_coeff @bond:ch-pf harmonic 339.39 1.621 # SOURCE3 11
+ bond_coeff @bond:c-i harmonic 89.53 2.209 # SOURCE3 4 0.0365
+ bond_coeff @bond:cl-cl harmonic 79.29 2.267 # SOURCE1 2 0.0395
+ bond_coeff @bond:cl-cx harmonic 172.69 1.768 # SOURCE1_SOURCE5 42 0.0071
+ bond_coeff @bond:cl-cy harmonic 161.13 1.792 # SOURCE2_SOURCE5 28 0.0103
+ bond_coeff @bond:cl-n1 harmonic 217.59 1.630 # SOUECE3 1
+ bond_coeff @bond:cl-n2 harmonic 123.81 1.819 # SOURCE3 6 0.1020
+ bond_coeff @bond:cl-n3 harmonic 139.52 1.777 # SOURCE4_SOURCE5 16 0.0044
+ bond_coeff @bond:cl-n harmonic 167.01 1.716 # SOURCE4_SOURCE5 17 0.0049
+ bond_coeff @bond:cl-n4 harmonic 149.71 1.753 # SOURCE3 4 0.0098
+ bond_coeff @bond:cl-na harmonic 118.36 1.835 # SOURCE3 7 0.2083
+ bond_coeff @bond:cl-nh harmonic 145.39 1.763 # SOURCE3 1
+ bond_coeff @bond:cl-no harmonic 116.71 1.840 # SOURCE2 1
+ bond_coeff @bond:cl-o harmonic 331.00 1.483 # SOURCE3 4
+ bond_coeff @bond:cl-oh harmonic 169.11 1.690 # SOURCE2 1
+ bond_coeff @bond:cl-os harmonic 149.95 1.730 # SOURCE3 4
+ bond_coeff @bond:cl-p2 harmonic 143.51 2.070 # SOURCE3 6 0.0108
+ bond_coeff @bond:cl-p3 harmonic 167.79 2.008 # SOURCE1 111
+ bond_coeff @bond:cl-p4 harmonic 167.79 2.008 # SOURCE1 111
+ bond_coeff @bond:cl-p5 harmonic 167.79 2.008 # SOURCE1 111
+ bond_coeff @bond:cl-pb harmonic 172.59 1.997 # SOURCE1 46
+ bond_coeff @bond:cl-s harmonic 230.41 2.072 # SOURCE1 6
+ bond_coeff @bond:cl-s2 harmonic 185.62 2.161 # SOURCE2 1
+ bond_coeff @bond:cl-s4 harmonic 230.41 2.072 # SOURCE1 6
+ bond_coeff @bond:cl-s6 harmonic 230.41 2.072 # SOURCE1 6
+ bond_coeff @bond:cl-sh harmonic 230.41 2.072 # SOURCE1 6
+ bond_coeff @bond:cl-ss harmonic 230.41 2.072 # SOURCE1 6
+ bond_coeff @bond:cl-sx harmonic 230.41 2.072 # SOURCE1 6
+ bond_coeff @bond:cl-sy harmonic 230.41 2.072 # SOURCE1 6
+ bond_coeff @bond:c-n2 harmonic 306.30 1.420 # SOUECE3 1
+ bond_coeff @bond:c-n4 harmonic 197.87 1.546 # SOURCE3 4 0.0388
+ bond_coeff @bond:c-n harmonic 356.21 1.379 # SOURCE1_SOURCE5 9463 0.0137
+ bond_coeff @bond:c-nc harmonic 346.03 1.387 # CORR_SOURCE5 179 0.0121
+ bond_coeff @bond:c-nd harmonic 346.03 1.387 # CORR_SOURCE5 179 0.0121
+ bond_coeff @bond:c-ne harmonic 340.70 1.391 # CORR_SOURCE5 87 0.0140
+ bond_coeff @bond:c-nf harmonic 340.70 1.391 # CORR_SOURCE5 87 0.0140
+ bond_coeff @bond:c-no harmonic 201.86 1.540 # SOUECE3 1
+ bond_coeff @bond:c-o harmonic 652.57 1.218 # SOURCE1_SOURCE5 27083 0.0110
+ bond_coeff @bond:c-oh harmonic 383.13 1.351 # SOURCE1_SOURCE5 3610 0.0055
+ bond_coeff @bond:c-os harmonic 372.94 1.358 # SOURCE1_SOURCE5 5555 0.0163
+ bond_coeff @bond:c-p2 harmonic 150.04 1.900 # SOUECE3 1
+ bond_coeff @bond:c-p3 harmonic 157.13 1.883 # SOURCE3 6 0.0129
+ bond_coeff @bond:c-p4 harmonic 158.42 1.880 # SOUECE3 1
+ bond_coeff @bond:c-p5 harmonic 157.64 1.882 # SOURCE4_SOURCE5 25 0.0081
+ bond_coeff @bond:cp-cp harmonic 277.60 1.485 # SOURCE1_SOURCE5 728 0.0059
+ bond_coeff @bond:cp-cq harmonic 309.60 1.454 # SOURCE4_SOURCE5 34 0.0159
+ bond_coeff @bond:c-pe harmonic 145.65 1.911 # SOURCE3 3 0.0025
+ bond_coeff @bond:c-pf harmonic 145.65 1.911 # SOURCE3 3
+ bond_coeff @bond:cp-na harmonic 349.52 1.384 # SOURCE4 7 0.0181
+ bond_coeff @bond:cp-nb harmonic 414.72 1.339 # SOURCE4_SOURCE5 190 0.0068
+ bond_coeff @bond:c-px harmonic 148.42 1.904 # SOURCE3 1
+ bond_coeff @bond:c-py harmonic 164.17 1.867 # SOURCE3_SOURCE5 17 0.0103
+ bond_coeff @bond:cq-cq harmonic 277.60 1.485 # SOURCE1_SOURCE5 728 0.0059
+ bond_coeff @bond:c-s harmonic 298.35 1.672 # SOURCE1_SOURCE5 875 0.0114
+ bond_coeff @bond:c-s4 harmonic 167.99 1.870 # SOUECE3 1
+ bond_coeff @bond:c-s6 harmonic 167.99 1.870 # SOUECE3 1
+ bond_coeff @bond:c-sh harmonic 206.09 1.797 # SOURCE3_SOURCE5 39 0.0097
+ bond_coeff @bond:c-ss harmonic 204.39 1.800 # SOURCE1_SOURCE5 249 0.0157
+ bond_coeff @bond:c-sx harmonic 161.23 1.885 # SOURCE3 5 0.0088
+ bond_coeff @bond:c-sy harmonic 170.32 1.865 # SOURCE3 5 0.0085
+ bond_coeff @bond:cu-cu harmonic 564.10 1.294 # SOURCE1 10
+ bond_coeff @bond:cu-cx harmonic 277.70 1.485 # SOURCE1_SOURCE5 31 0.0066
+ bond_coeff @bond:cu-ha harmonic 405.22 1.081 # SOURCE2 3 0.0111
+ bond_coeff @bond:cv-cv harmonic 480.53 1.335 # SOURCE1 25
+ bond_coeff @bond:cv-cy harmonic 250.66 1.515 # SOURCE1_SOURCE5 19 0.0057
+ bond_coeff @bond:cv-ha harmonic 393.86 1.087 # SOURCE3 2
+ bond_coeff @bond:cx-cv harmonic 256.87 1.508 # SOURCE1 2536
+ bond_coeff @bond:cx-cx harmonic 260.31 1.504 # SOURCE1_SOURCE5 2781 0.0136
+ bond_coeff @bond:cx-cy harmonic 250.83 1.515 # SOURCE3 2
+ bond_coeff @bond:cx-f harmonic 339.01 1.360 # SOURCE2_SOURCE5 10 0.0045
+ bond_coeff @bond:cx-h1 harmonic 390.15 1.089 # SOURCE3_SOURCE5 1142 0.0013
+ bond_coeff @bond:cx-h2 harmonic 395.91 1.086 # SOURCE3_SOURCE5 5 0.0014
+ bond_coeff @bond:cx-hc harmonic 393.86 1.087 # SOURCE3_SOURCE5 1702 0.0009
+ bond_coeff @bond:cx-hx harmonic 397.60 1.085 # SOURCE4_SOURCE5 19 0.0002
+ bond_coeff @bond:cx-n2 harmonic 245.89 1.482 # SOURCE3 2
+ bond_coeff @bond:cx-n3 harmonic 256.30 1.470 # SOURCE1_SOURCE5 227 0.0050
+ bond_coeff @bond:cx-n harmonic 283.33 1.442 # SOURCE4_SOURCE5 39 0.0103
+ bond_coeff @bond:cx-na harmonic 264.52 1.461 # SOURCE4_SOURCE5 49 0.0026
+ bond_coeff @bond:cx-nh harmonic 270.65 1.455 # SOURCE4_SOURCE5 192 0.0076
+ bond_coeff @bond:cx-oh harmonic 369.30 1.361 # SOURCE3 3 0.0018
+ bond_coeff @bond:cx-os harmonic 279.50 1.437 # SOURCE3_SOURCE5 703 0.0071
+ bond_coeff @bond:cx-p3 harmonic 164.17 1.867 # SOURCE2 1
+ bond_coeff @bond:cx-s4 harmonic 192.02 1.822 # SOURCE2 1
+ bond_coeff @bond:cx-s6 harmonic 249.87 1.731 # SOURCE2 1
+ bond_coeff @bond:cx-ss harmonic 186.43 1.833 # SOURCE2_SOURCE5 5 0.0011
+ bond_coeff @bond:cy-cy harmonic 218.51 1.556 # SOURCE1_SOURCE5 1665 0.0053
+ bond_coeff @bond:cy-f harmonic 344.83 1.356 # SOURCE4_SOURCE5 36 0.0095
+ bond_coeff @bond:cy-h1 harmonic 379.11 1.095 # SOURCE3_SOURCE5 477 0.0019
+ bond_coeff @bond:cy-h2 harmonic 382.87 1.093 # SOURCE4_SOURCE5 210 0.0017
+ bond_coeff @bond:cy-hc harmonic 379.47 1.095 # SOURCE3_SOURCE5 840 0.0011
+ bond_coeff @bond:cy-n harmonic 256.66 1.470 # SOURCE4_SOURCE5 618 0.0101
+ bond_coeff @bond:cy-n3 harmonic 248.73 1.479 # SOURCE1_SOURCE5 67 0.0083
+ bond_coeff @bond:cy-oh harmonic 305.23 1.412 # SOURCE3_SOURCE5 13 0.0082
+ bond_coeff @bond:cy-os harmonic 277.32 1.439 # SOURCE4_SOURCE5 81 0.0141
+ bond_coeff @bond:cy-s6 harmonic 177.00 1.851 # SOURCE4_SOURCE5 39 0.0142
+ bond_coeff @bond:cy-ss harmonic 177.89 1.849 # SOURCE4_SOURCE5 201 0.0086
+ bond_coeff @bond:cz-nh harmonic 414.24 1.339 # SOURCE4_SOURCE5 85 0.0046
+ bond_coeff @bond:f-n1 harmonic 167.33 1.410 # SOUECE3 1
+ bond_coeff @bond:f-n2 harmonic 148.04 1.444 # SOURCE3 5 0.0377
+ bond_coeff @bond:f-n3 harmonic 169.79 1.406 # SOURCE1 9
+ bond_coeff @bond:f-n harmonic 175.49 1.397 # SOURCE3 3 0.0112
+ bond_coeff @bond:f-n4 harmonic 246.14 1.308 # SOURCE3 2
+ bond_coeff @bond:f-na harmonic 166.72 1.411 # SOURCE3 7 0.0611
+ bond_coeff @bond:f-nh harmonic 157.90 1.426 # SOURCE3 3 0.0085
+ bond_coeff @bond:f-no harmonic 136.49 1.467 # SOURCE2 1
+ bond_coeff @bond:f-o harmonic 198.07 1.330 # SOUECE3 1
+ bond_coeff @bond:f-oh harmonic 129.79 1.444 # SOURCE3 1
+ bond_coeff @bond:f-os harmonic 139.94 1.423 # SOURCE3 2
+ bond_coeff @bond:f-p2 harmonic 522.31 1.536 # SOURCE3 7 0.2054
+ bond_coeff @bond:f-p3 harmonic 454.68 1.578 # SOURCE2 8 0.0103
+ bond_coeff @bond:f-p4 harmonic 437.32 1.590 # SOUECE3 1
+ bond_coeff @bond:f-p5 harmonic 442.73 1.586 # SOURCE1_SOURCE5 18 0.0161
+ bond_coeff @bond:f-s2 harmonic 363.47 1.643 # SOURCE2 1
+ bond_coeff @bond:f-s harmonic 344.73 1.660 # SOUECE3 1
+ bond_coeff @bond:f-s4 harmonic 428.80 1.591 # SOURCE2 4 0.0065
+ bond_coeff @bond:f-s6 harmonic 400.85 1.612 # SOURCE2_SOURCE5 15 0.0133
+ bond_coeff @bond:f-sh harmonic 356.72 1.649 # SOURCE3 1
+ bond_coeff @bond:f-ss harmonic 373.87 1.634 # SOURCE3 3 0.0156
+ bond_coeff @bond:hn-n1 harmonic 605.55 0.986 # SOURCE2 1
+ bond_coeff @bond:hn-n2 harmonic 501.09 1.023 # SOURCE3_SOURCE5 732 0.0030
+ bond_coeff @bond:hn-n3 harmonic 511.28 1.019 # SOURCE3_SOURCE5 5944 0.0012
+ bond_coeff @bond:hn-n harmonic 527.31 1.013 # SOURCE3_SOURCE5 7593 0.0034
+ bond_coeff @bond:hn-n4 harmonic 482.87 1.030 # SOURCE3_SOURCE5 756 0.0122
+ bond_coeff @bond:hn-na harmonic 535.14 1.010 # SOURCE3_SOURCE5 1755 0.0019
+ bond_coeff @bond:hn-nh harmonic 529.46 1.012 # SOURCE3_SOURCE5 7230 0.0022
+ bond_coeff @bond:hn-no harmonic 501.09 1.023 # SOURCE3 1
+ bond_coeff @bond:ho-o harmonic 540.28 0.981 # SOURCE3 1
+ bond_coeff @bond:ho-oh harmonic 563.51 0.973 # SOURCE3_SOURCE5 21237 0.0034
+ bond_coeff @bond:hp-p2 harmonic 266.54 1.336 # SOURCE3 87 0.1706
+ bond_coeff @bond:hp-p3 harmonic 200.57 1.412 # SOURCE3_SOURCE5 123 0.0510
+ bond_coeff @bond:hp-p4 harmonic 253.60 1.349 # SOURCE3 17 0.1577
+ bond_coeff @bond:hp-p5 harmonic 196.39 1.418 # SOURCE3_SOURCE5 31 0.0077
+ bond_coeff @bond:hs-s harmonic 288.27 1.353 # SOURCE3 1
+ bond_coeff @bond:hs-s4 harmonic 265.33 1.375 # SOURCE3 5 0.0004
+ bond_coeff @bond:hs-s6 harmonic 281.78 1.359 # SOURCE3 5 0.0015
+ bond_coeff @bond:hs-sh harmonic 294.59 1.347 # SOURCE3_SOURCE5 477 0.0118
+ bond_coeff @bond:i-i harmonic 50.27 2.917 # SOURCE1 1
+ bond_coeff @bond:i-n1 harmonic 105.51 2.060 # SOUECE3 1
+ bond_coeff @bond:i-n2 harmonic 59.35 2.304 # SOURCE3 6 0.1186
+ bond_coeff @bond:i-n harmonic 96.05 2.098 # SOURCE3 5 0.0156
+ bond_coeff @bond:i-n3 harmonic 77.95 2.185 # SOURCE3 3 0.0437
+ bond_coeff @bond:i-n4 harmonic 83.69 2.155 # SOURCE3 3 0.0168
+ bond_coeff @bond:i-na harmonic 89.07 2.129 # SOURCE3 8 0.1276
+ bond_coeff @bond:i-nh harmonic 84.69 2.150 # SOURCE3 1
+ bond_coeff @bond:i-no harmonic 70.03 2.231 # SOURCE3 1
+ bond_coeff @bond:i-o harmonic 106.33 1.980 # SOUECE3 1
+ bond_coeff @bond:i-oh harmonic 78.38 2.101 # SOURCE3 2
+ bond_coeff @bond:i-os harmonic 73.23 2.129 # SOURCE3 3 0.0146
+ bond_coeff @bond:i-p2 harmonic 66.30 2.643 # SOURCE3 6 0.0297
+ bond_coeff @bond:i-p3 harmonic 77.18 2.566 # SOURCE3 3 0.0016
+ bond_coeff @bond:i-p4 harmonic 120.75 2.352 # SOURCE3 4 0.2600
+ bond_coeff @bond:i-p5 harmonic 72.70 2.596 # SOURCE3 3 0.0143
+ bond_coeff @bond:i-s harmonic 115.77 2.430 # SOUECE3 1
+ bond_coeff @bond:i-s4 harmonic 49.21 2.870 # SOUECE3 1
+ bond_coeff @bond:i-s6 harmonic 49.21 2.870 # SOURCE3 1
+ bond_coeff @bond:i-sh harmonic 88.56 2.560 # SOUECE3 1
+ bond_coeff @bond:i-ss harmonic 86.63 2.571 # SOURCE3 3 0.0065
+ bond_coeff @bond:n1-n1 harmonic 750.98 1.135 # SOURCE1_SOURCE5 78 0.0044
+ bond_coeff @bond:n1-n2 harmonic 494.86 1.230 # SOURCE1_SOURCE5 36 0.0029
+ bond_coeff @bond:n1-n3 harmonic 307.19 1.350 # SOUECE3 1
+ bond_coeff @bond:n1-n4 harmonic 295.75 1.360 # SOUECE3 1
+ bond_coeff @bond:n1-na harmonic 307.19 1.350 # SOUECE3 1
+ bond_coeff @bond:n1-nc harmonic 525.73 1.216 # SOURCE1 38
+ bond_coeff @bond:n1-nd harmonic 525.73 1.216 # SOURCE1 38
+ bond_coeff @bond:n1-ne harmonic 452.52 1.252 # SOURCE2 1
+ bond_coeff @bond:n1-nf harmonic 452.52 1.252 # SOURCE2 1
+ bond_coeff @bond:n1-nh harmonic 319.16 1.340 # SOUECE3 1
+ bond_coeff @bond:n1-no harmonic 254.81 1.400 # SOUECE3 1
+ bond_coeff @bond:n1-o harmonic 298.40 1.277 # SOURCE3 5 0.0438
+ bond_coeff @bond:n1-oh harmonic 272.24 1.300 # SOUECE3 1
+ bond_coeff @bond:n1-os harmonic 261.73 1.310 # SOUECE3 1
+ bond_coeff @bond:n1-p2 harmonic 268.95 1.678 # SOURCE3 2 0.0282
+ bond_coeff @bond:n1-p3 harmonic 284.28 1.660 # SOUECE3 1
+ bond_coeff @bond:n1-p4 harmonic 267.31 1.680 # SOURCE3 0
+ bond_coeff @bond:n1-p5 harmonic 377.36 1.571 # SOURCE1 132
+ bond_coeff @bond:n1-s2 harmonic 681.10 1.449 # SOURCE2 2 0.0010
+ bond_coeff @bond:n1-s harmonic 339.70 1.659 # SOURCE3 6 0.0789
+ bond_coeff @bond:n1-s4 harmonic 349.33 1.650 # SOUECE3 1
+ bond_coeff @bond:n1-s6 harmonic 766.72 1.416 # SOURCE2 2
+ bond_coeff @bond:n1-sh harmonic 396.29 1.610 # SOUECE3 1
+ bond_coeff @bond:n1-ss harmonic 396.29 1.610 # SOUECE3 1
+ bond_coeff @bond:n2-n2 harmonic 425.99 1.267 # SOURCE3_SOURCE5 40 0.0268
+ bond_coeff @bond:n2-n3 harmonic 332.97 1.329 # SOURCE2 1
+ bond_coeff @bond:n2-n4 harmonic 100.13 1.679 # SOURCE3 7 0.3138
+ bond_coeff @bond:n2-na harmonic 287.40 1.368 # SOURCE4_SOURCE5 49 0.0087
+ bond_coeff @bond:n2-nc harmonic 446.98 1.255 # SOURCE1 13
+ bond_coeff @bond:n2-nd harmonic 446.98 1.255 # SOURCE1 13
+ bond_coeff @bond:n2-ne harmonic 418.13 1.271 # SOURCE3_SOURCE5 57 0.0194
+ bond_coeff @bond:n2-nf harmonic 418.13 1.271 # SOURCE3_SOURCE5 27 0.0074
+ bond_coeff @bond:n2-nh harmonic 304.40 1.352 # SOURCE3_SOURCE5 210 0.0159
+ bond_coeff @bond:n2-no harmonic 224.76 1.435 # SOURCE3_SOURCE5 15 0.0628
+ bond_coeff @bond:n2-o harmonic 381.83 1.217 # SOURCE3_SOURCE5 112 0.0102
+ bond_coeff @bond:n2-oh harmonic 192.13 1.391 # SOURCE1_SOURCE5 149 0.0171
+ bond_coeff @bond:n2-os harmonic 184.98 1.401 # SOURCE3_SOURCE5 108 0.0101
+ bond_coeff @bond:n2-p2 harmonic 338.04 1.605 # SOURCE3 35 0.0737
+ bond_coeff @bond:n2-p3 harmonic 208.02 1.764 # SOURCE3 7 0.0374
+ bond_coeff @bond:n2-p4 harmonic 234.05 1.724 # SOUECE3 1
+ bond_coeff @bond:n2-p5 harmonic 344.61 1.599 # SOURCE1 7
+ bond_coeff @bond:n2-pe harmonic 418.07 1.540 # SOURCE3 20 0.1392
+ bond_coeff @bond:n2-pf harmonic 418.07 1.540 # SOURCE3 20
+ bond_coeff @bond:n2-s2 harmonic 491.26 1.544 # SOURCE2_SOURCE5 11 0.0086
+ bond_coeff @bond:n2-s4 harmonic 396.29 1.610 # SOUECE3 1
+ bond_coeff @bond:n2-s harmonic 496.36 1.541 # SOURCE1 37
+ bond_coeff @bond:n2-s6 harmonic 475.70 1.554 # SOURCE4_SOURCE5 16 0.0041
+ bond_coeff @bond:n2-sh harmonic 267.45 1.738 # SOURCE3 5 0.0511
+ bond_coeff @bond:n2-ss harmonic 342.87 1.656 # SOURCE1 36
+ bond_coeff @bond:n3-n3 harmonic 219.29 1.442 # SOURCE1_SOURCE5 48 0.0063
+ bond_coeff @bond:n3-n4 harmonic 228.50 1.430 # SOURCE1_SOURCE5 9 0.0040
+ bond_coeff @bond:n3-na harmonic 236.90 1.420 # SOURCE1 68
+ bond_coeff @bond:n3-nh harmonic 240.71 1.416 # SOURCE1_SOURCE5 66 0.0085
+ bond_coeff @bond:n3-no harmonic 256.88 1.398 # SOURCE3_SOURCE5 19 0.0132
+ bond_coeff @bond:n3-o harmonic 269.04 1.303 # SOURCE3 4 0.1217
+ bond_coeff @bond:n3-oh harmonic 176.15 1.415 # SOURCE1_SOURCE5 17 0.0055
+ bond_coeff @bond:n3-os harmonic 160.59 1.441 # SOURCE1_SOURCE5 84 0.0191
+ bond_coeff @bond:n3-p2 harmonic 275.64 1.670 # SOUECE3 1
+ bond_coeff @bond:n3-p3 harmonic 229.90 1.730 # SOURCE1 40
+ bond_coeff @bond:n3-p4 harmonic 253.83 1.697 # SOURCE1 88
+ bond_coeff @bond:n3-p5 harmonic 275.98 1.670 # SOURCE1_SOURCE5 680 0.0109
+ bond_coeff @bond:n3-py harmonic 256.22 1.694 # SOURCE4_SOURCE5 16 0.0080
+ bond_coeff @bond:n3-s harmonic 228.53 1.792 # SOURCE3 3 0.0178
+ bond_coeff @bond:n3-s4 harmonic 254.85 1.754 # SOURCE3_SOURCE5 15 0.0416
+ bond_coeff @bond:n3-s6 harmonic 326.04 1.672 # SOURCE1_SOURCE5 243 0.0144
+ bond_coeff @bond:n3-sh harmonic 266.66 1.739 # SOURCE3 3 0.0154
+ bond_coeff @bond:n3-ss harmonic 279.14 1.724 # SOURCE3_SOURCE5 25 0.0197
+ bond_coeff @bond:n3-sy harmonic 303.10 1.696 # SOURCE4_SOURCE5 511 0.0083
+ bond_coeff @bond:n4-n4 harmonic 188.86 1.484 # SOURCE3 4 0.0089
+ bond_coeff @bond:n4-na harmonic 224.44 1.435 # SOURCE3 9 0.0390
+ bond_coeff @bond:n4-nh harmonic 201.09 1.466 # SOURCE3 5 0.0108
+ bond_coeff @bond:n4-no harmonic 191.50 1.480 # SOUECE3 1
+ bond_coeff @bond:n4-o harmonic 215.08 1.361 # SOURCE3 3 0.0041
+ bond_coeff @bond:n4-oh harmonic 186.01 1.400 # SOURCE3 3 0.0115
+ bond_coeff @bond:n4-os harmonic 172.30 1.421 # SOURCE3 5 0.0249
+ bond_coeff @bond:n4-p2 harmonic 126.91 1.942 # SOURCE3 10 0.0643
+ bond_coeff @bond:n4-p3 harmonic 149.95 1.880 # SOURCE3 5 0.0146
+ bond_coeff @bond:n4-p4 harmonic 128.26 1.938 # SOURCE3 1
+ bond_coeff @bond:n4-p5 harmonic 172.23 1.830 # SOURCE3 5 0.0087
+ bond_coeff @bond:n4-py harmonic 141.24 1.902 # SOURCE3 4
+ bond_coeff @bond:n4-s harmonic 204.02 1.832 # SOURCE3 3 0.0004
+ bond_coeff @bond:n4-s4 harmonic 139.73 1.972 # SOURCE3 3 0.0198
+ bond_coeff @bond:n4-s6 harmonic 162.90 1.914 # SOURCE3 5 0.0432
+ bond_coeff @bond:n4-sh harmonic 216.47 1.811 # SOURCE3 3 0.0027
+ bond_coeff @bond:n4-ss harmonic 215.86 1.812 # SOURCE3 5 0.0064
+ bond_coeff @bond:na-na harmonic 253.88 1.401 # SOURCE1 40
+ bond_coeff @bond:na-nb harmonic 310.48 1.347 # SOURCE4_SOURCE5 26 0.0093
+ bond_coeff @bond:na-nc harmonic 300.49 1.356 # SOURCE3_SOURCE5 899 0.0083
+ bond_coeff @bond:na-nd harmonic 302.44 1.354 # SOURCE3_SOURCE5 362 0.0113
+ bond_coeff @bond:na-nh harmonic 254.81 1.400 # SOURCE1_SOURCE5 20 0.0066
+ bond_coeff @bond:na-no harmonic 224.76 1.435 # SOURCE3_SOURCE5 16 0.0192
+ bond_coeff @bond:na-o harmonic 347.95 1.239 # SOURCE1_SOURCE5 93 0.0208
+ bond_coeff @bond:na-oh harmonic 191.21 1.393 # SOURCE3_SOURCE5 18 0.0144
+ bond_coeff @bond:na-os harmonic 158.65 1.444 # SOURCE3 45 0.0423
+ bond_coeff @bond:na-p2 harmonic 217.35 1.749 # SOURCE3 11 0.0192
+ bond_coeff @bond:na-p3 harmonic 209.23 1.762 # SOURCE3 8 0.0113
+ bond_coeff @bond:na-p4 harmonic 386.12 1.564 # SOURCE3 5 0.2161
+ bond_coeff @bond:na-p5 harmonic 240.43 1.715 # SOURCE3 11 0.0238
+ bond_coeff @bond:na-pc harmonic 228.54 1.732 # SOURCE3 81 0.0207
+ bond_coeff @bond:na-pd harmonic 228.54 1.732 # SOURCE3 81
+ bond_coeff @bond:na-py harmonic 242.60 1.712 # SOURCE3 2
+ bond_coeff @bond:na-s harmonic 247.08 1.765 # SOURCE3 8 0.0095
+ bond_coeff @bond:na-s4 harmonic 227.88 1.793 # SOURCE3 10 0.0421
+ bond_coeff @bond:na-s6 harmonic 279.89 1.723 # SOURCE3_SOURCE5 15 0.0153
+ bond_coeff @bond:na-sh harmonic 281.31 1.721 # SOURCE3 9 0.0113
+ bond_coeff @bond:na-ss harmonic 271.85 1.732 # SOURCE3_SOURCE5 50 0.0325
+ bond_coeff @bond:na-sy harmonic 276.32 1.727 # SOURCE3 1
+ bond_coeff @bond:nb-nb harmonic 327.23 1.333 # SOURCE1_SOURCE5 98 0.0106
+ bond_coeff @bond:nb-pb harmonic 358.21 1.587 # SOURCE1 162 0.0091
+ bond_coeff @bond:nc-nc harmonic 290.67 1.365 # SOURCE3_SOURCE5 271 0.0065
+ bond_coeff @bond:nc-nd harmonic 374.73 1.299 # SOURCE3_SOURCE5 185 0.0074
+ bond_coeff @bond:nc-os harmonic 185.12 1.401 # SOURCE1_SOURCE5 243 0.0096
+ bond_coeff @bond:nc-ss harmonic 376.65 1.626 # SOURCE1_SOURCE5 114 0.0148
+ bond_coeff @bond:nc-sy harmonic 473.81 1.555 # SOURCE3 2
+ bond_coeff @bond:nd-nd harmonic 290.67 1.365 # SOURCE3_SOURCE5 271 0.0065
+ bond_coeff @bond:nd-os harmonic 185.12 1.401 # SOURCE1_SOURCE5 243 0.0096
+ bond_coeff @bond:nd-ss harmonic 376.65 1.626 # SOURCE1_SOURCE5 114 0.0148
+ bond_coeff @bond:nd-sy harmonic 473.81 1.555 # SOURCE3 2
+ bond_coeff @bond:ne-ne harmonic 235.02 1.422 # SOURCE3_SOURCE5 47 0.0776
+ bond_coeff @bond:ne-nf harmonic 432.27 1.263 # SOURCE4_SOURCE5 78 0.0037
+ bond_coeff @bond:ne-o harmonic 360.78 1.231 # SOURCE3_SOURCE5 55 0.0223
+ bond_coeff @bond:ne-p2 harmonic 387.40 1.563 # SOURCE3 14 0.1325
+ bond_coeff @bond:ne-pe harmonic 242.60 1.712 # SOURCE3 28 0.1076
+ bond_coeff @bond:ne-px harmonic 250.02 1.702 # SOURCE3 11 0.0883
+ bond_coeff @bond:ne-py harmonic 338.14 1.605 # SOURCE4_SOURCE5 94 0.0111
+ bond_coeff @bond:ne-s harmonic 503.04 1.537 # SOURCE3 22 0.1708
+ bond_coeff @bond:ne-sx harmonic 200.62 1.838 # SOURCE3 7 0.1060
+ bond_coeff @bond:ne-sy harmonic 326.04 1.672 # SOURCE3_SOURCE5 49 0.0285
+ bond_coeff @bond:nf-nf harmonic 235.02 1.422 # SOURCE3_SOURCE5 28 0.0146
+ bond_coeff @bond:nf-o harmonic 360.78 1.231 # SOURCE3_SOURCE5 15 0.0138
+ bond_coeff @bond:nf-p2 harmonic 387.40 1.563 # SOURCE3 14
+ bond_coeff @bond:nf-pf harmonic 242.60 1.712 # SOURCE3 28
+ bond_coeff @bond:nf-px harmonic 250.02 1.702 # SOURCE3 11
+ bond_coeff @bond:nf-py harmonic 338.14 1.605 # SOURCE4_SOURCE5 84 0.0113
+ bond_coeff @bond:nf-s harmonic 503.04 1.537 # SOURCE3 22
+ bond_coeff @bond:nf-sx harmonic 200.62 1.838 # SOURCE3 7
+ bond_coeff @bond:nf-sy harmonic 326.04 1.672 # SOURCE3_SOURCE5 42 0.0197
+ bond_coeff @bond:nh-nh harmonic 252.77 1.402 # SOURCE1_SOURCE5 8 0.0109
+ bond_coeff @bond:nh-no harmonic 267.93 1.386 # SOURCE4_SOURCE5 22 0.0046
+ bond_coeff @bond:nh-o harmonic 316.06 1.263 # SOURCE3_SOURCE5 18 0.0143
+ bond_coeff @bond:nh-oh harmonic 175.33 1.416 # SOURCE4_SOURCE5 63 0.0072
+ bond_coeff @bond:nh-os harmonic 175.90 1.415 # SOURCE4_SOURCE5 26 0.0063
+ bond_coeff @bond:nh-p2 harmonic 268.13 1.679 # SOURCE3 17 0.0872
+ bond_coeff @bond:nh-p3 harmonic 229.90 1.730 # SOURCE3 3 0.0016
+ bond_coeff @bond:nh-p4 harmonic 247.02 1.706 # SOURCE3 3 0.0008
+ bond_coeff @bond:nh-p5 harmonic 274.79 1.671 # SOURCE3 3 0.0007
+ bond_coeff @bond:nh-s harmonic 233.85 1.784 # SOURCE3 3 0.0076
+ bond_coeff @bond:nh-s4 harmonic 258.92 1.749 # SOURCE3 3 0.0203
+ bond_coeff @bond:nh-s6 harmonic 301.91 1.698 # SOURCE4_SOURCE5 93 0.0076
+ bond_coeff @bond:nh-sh harmonic 292.49 1.708 # SOURCE3 1
+ bond_coeff @bond:nh-ss harmonic 291.53 1.709 # SOURCE1_SOURCE5 58 0.0020
+ bond_coeff @bond:nh-sy harmonic 287.18 1.714 # SOURCE4_SOURCE5 239 0.0099
+ bond_coeff @bond:n-n1 harmonic 319.16 1.340 # SOUECE3 1
+ bond_coeff @bond:n-n2 harmonic 295.31 1.360 # SOURCE3_SOURCE5 272 0.0114
+ bond_coeff @bond:n-n3 harmonic 250.92 1.404 # SOURCE3_SOURCE5 87 0.0076
+ bond_coeff @bond:n-n4 harmonic 226.87 1.432 # SOURCE3 5 0.0098
+ bond_coeff @bond:n-n harmonic 250.83 1.404 # SOURCE3_SOURCE5 47 0.0125
+ bond_coeff @bond:n-na harmonic 248.27 1.407 # SOURCE3_SOURCE5 56 0.0060
+ bond_coeff @bond:n-nc harmonic 295.87 1.360 # CORR_SOURCE5 121 0.0130
+ bond_coeff @bond:n-nd harmonic 295.87 1.360 # CORR_SOURCE5 121 0.0130
+ bond_coeff @bond:n-nh harmonic 253.32 1.402 # SOURCE4_SOURCE5 51 0.0075
+ bond_coeff @bond:n-no harmonic 208.29 1.456 # SOURCE3 4 0.0327
+ bond_coeff @bond:n-o harmonic 342.80 1.243 # SOURCE3_SOURCE5 16 0.0255
+ bond_coeff @bond:n-oh harmonic 181.83 1.406 # SOURCE3_SOURCE5 119 0.0062
+ bond_coeff @bond:no-no harmonic 65.41 1.824 # SOURCE3 1
+ bond_coeff @bond:no-o harmonic 367.95 1.226 # SOURCE1_SOURCE5 4403 0.0099
+ bond_coeff @bond:no-oh harmonic 181.96 1.406 # SOURCE2 1
+ bond_coeff @bond:no-os harmonic 172.24 1.421 # SOURCE4_SOURCE5 138 0.0070
+ bond_coeff @bond:no-p2 harmonic 224.52 1.738 # SOURCE3 10 0.2231
+ bond_coeff @bond:no-p3 harmonic 165.61 1.844 # SOURCE3 3 0.0005
+ bond_coeff @bond:no-p4 harmonic 154.11 1.870 # SOURCE3 3 0.0006
+ bond_coeff @bond:no-p5 harmonic 170.31 1.834 # SOURCE3 4 0.0020
+ bond_coeff @bond:no-s harmonic 264.31 1.742 # SOURCE3 2
+ bond_coeff @bond:n-os harmonic 180.04 1.409 # SOURCE4_SOURCE5 73 0.0121
+ bond_coeff @bond:no-s4 harmonic 131.30 1.996 # SOURCE3 3 0.0313
+ bond_coeff @bond:no-s6 harmonic 138.28 1.976 # SOURCE3 3 0.0520
+ bond_coeff @bond:no-sh harmonic 220.82 1.804 # SOURCE3 1
+ bond_coeff @bond:no-ss harmonic 206.32 1.828 # SOURCE3 3 0.0244
+ bond_coeff @bond:n-p2 harmonic 227.87 1.733 # SOURCE3 8 0.0217
+ bond_coeff @bond:n-p3 harmonic 204.42 1.770 # SOURCE3 9 0.0118
+ bond_coeff @bond:n-p4 harmonic 227.19 1.734 # SOURCE3 1
+ bond_coeff @bond:n-p5 harmonic 238.92 1.717 # SOURCE4_SOURCE5 25 0.0133
+ bond_coeff @bond:n-pc harmonic 223.19 1.740 # SOURCE3 3 0.0010
+ bond_coeff @bond:n-pd harmonic 223.19 1.740 # SOURCE3 3
+ bond_coeff @bond:n-s harmonic 245.64 1.767 # SOURCE3 3 0.0011
+ bond_coeff @bond:n-s4 harmonic 244.86 1.768 # SOURCE3_SOURCE5 9 0.0163
+ bond_coeff @bond:n-s6 harmonic 283.34 1.719 # SOURCE4_SOURCE5 45 0.0154
+ bond_coeff @bond:n-sh harmonic 275.50 1.728 # SOURCE3 4 0.0128
+ bond_coeff @bond:n-ss harmonic 277.23 1.726 # SOURCE3_SOURCE5 22 0.0103
+ bond_coeff @bond:n-sy harmonic 285.29 1.716 # SOURCE4_SOURCE5 126 0.0086
+ bond_coeff @bond:oh-oh harmonic 123.13 1.469 # SOURCE3 1
+ bond_coeff @bond:oh-os harmonic 129.12 1.456 # SOURCE4_SOURCE5 49 0.0046
+ bond_coeff @bond:oh-p2 harmonic 329.87 1.630 # SOURCE3 8 0.0916
+ bond_coeff @bond:oh-p3 harmonic 285.03 1.677 # SOURCE3 3 0.0148
+ bond_coeff @bond:oh-p4 harmonic 318.66 1.641 # SOURCE3 4 0.0092
+ bond_coeff @bond:oh-p5 harmonic 346.03 1.615 # SOURCE3_SOURCE5 1121 0.0129
+ bond_coeff @bond:oh-py harmonic 344.61 1.616 # SOURCE3_SOURCE5 112 0.0110
+ bond_coeff @bond:oh-s harmonic 219.79 1.812 # SOURCE3 2
+ bond_coeff @bond:oh-s4 harmonic 309.00 1.696 # SOURCE4_SOURCE5 29 0.0100
+ bond_coeff @bond:oh-s6 harmonic 373.26 1.635 # SOURCE3_SOURCE5 193 0.0162
+ bond_coeff @bond:oh-sh harmonic 312.59 1.692 # SOURCE3 2 0.0003
+ bond_coeff @bond:oh-ss harmonic 316.41 1.688 # SOURCE3_SOURCE5 12 0.0167
+ bond_coeff @bond:oh-sy harmonic 356.03 1.650 # SOURCE4_SOURCE5 123 0.0037
+ bond_coeff @bond:o-o harmonic 141.39 1.430 # SOURCE3 2 0.0500
+ bond_coeff @bond:o-oh harmonic 104.37 1.517 # SOURCE3 2
+ bond_coeff @bond:o-os harmonic 109.10 1.504 # SOURCE3 3 0.0117
+ bond_coeff @bond:o-p2 harmonic 492.04 1.508 # SOURCE3 17 0.0306
+ bond_coeff @bond:o-p3 harmonic 480.47 1.515 # SOURCE3 35 0.0297
+ bond_coeff @bond:o-p4 harmonic 498.98 1.504 # SOURCE3_SOURCE5 60 0.0565
+ bond_coeff @bond:o-p5 harmonic 529.55 1.487 # SOURCE1_SOURCE5 1318 0.0133
+ bond_coeff @bond:o-pe harmonic 470.81 1.521 # SOURCE3 20 0.0171
+ bond_coeff @bond:o-pf harmonic 470.81 1.521 # SOURCE3 20
+ bond_coeff @bond:o-px harmonic 499.66 1.504 # SOURCE3_SOURCE5 45 0.0136
+ bond_coeff @bond:o-py harmonic 527.91 1.488 # SOURCE3_SOURCE5 119 0.0072
+ bond_coeff @bond:o-s harmonic 226.13 1.802 # SOURCE3 2
+ bond_coeff @bond:o-s2 harmonic 417.99 1.599 # SOURCE3 3 0.0707
+ bond_coeff @bond:o-s4 harmonic 572.26 1.504 # SOURCE1_SOURCE5 137 0.0127
+ bond_coeff @bond:o-s6 harmonic 683.03 1.453 # SOURCE1_SOURCE5 2456 0.0105
+ bond_coeff @bond:o-sh harmonic 410.02 1.605 # SOURCE3 2
+ bond_coeff @bond:os-os harmonic 124.74 1.465 # SOURCE1_SOURCE5 69 0.0090
+ bond_coeff @bond:os-p2 harmonic 396.10 1.573 # SOURCE1 16
+ bond_coeff @bond:os-p3 harmonic 287.31 1.674 # SOURCE3_SOURCE5 22 0.0105
+ bond_coeff @bond:os-p4 harmonic 323.70 1.636 # SOURCE3 4 0.0057
+ bond_coeff @bond:os-p5 harmonic 346.25 1.615 # SOURCE1_SOURCE5 1200 0.0218
+ bond_coeff @bond:os-py harmonic 342.10 1.619 # SOURCE3_SOURCE5 68 0.0106
+ bond_coeff @bond:os-s harmonic 227.43 1.800 # SOURCE3 3 0.0052
+ bond_coeff @bond:o-ss harmonic 567.21 1.507 # SOURCE3_SOURCE5 22 0.0235
+ bond_coeff @bond:os-s4 harmonic 312.40 1.692 # SOURCE3_SOURCE5 25 0.0189
+ bond_coeff @bond:os-s6 harmonic 387.79 1.623 # SOURCE1_SOURCE5 242 0.0147
+ bond_coeff @bond:os-sh harmonic 333.31 1.671 # SOURCE3 3 0.0106
+ bond_coeff @bond:os-ss harmonic 301.43 1.704 # SOURCE3 9 0.0277
+ bond_coeff @bond:os-sy harmonic 306.02 1.699 # SOURCE3 1
+ bond_coeff @bond:o-sx harmonic 555.55 1.513 # SOURCE3_SOURCE5 136 0.0072
+ bond_coeff @bond:o-sy harmonic 653.16 1.466 # SOURCE3_SOURCE5 2007 0.0061
+ bond_coeff @bond:p2-p2 harmonic 307.63 1.786 # SOURCE3 25 0.3488
+ bond_coeff @bond:p2-p3 harmonic 118.00 2.152 # SOURCE3 9 0.1777
+ bond_coeff @bond:p2-p4 harmonic 110.68 2.179 # SOUECE3 1
+ bond_coeff @bond:p2-p5 harmonic 110.42 2.180 # SOUECE3 1
+ bond_coeff @bond:p2-pe harmonic 244.92 1.867 # SOURCE3 16 0.3571
+ bond_coeff @bond:p2-pf harmonic 244.92 1.867 # SOURCE3 16
+ bond_coeff @bond:p2-s harmonic 375.05 1.772 # SOURCE3 26 0.3014
+ bond_coeff @bond:p2-s4 harmonic 126.27 2.190 # SOUECE3 1
+ bond_coeff @bond:p2-s6 harmonic 129.28 2.180 # SOUECE3 1
+ bond_coeff @bond:p2-sh harmonic 217.02 1.971 # SOURCE3 10 0.2829
+ bond_coeff @bond:p2-ss harmonic 219.87 1.966 # SOURCE3 10 0.2739
+ bond_coeff @bond:p3-p3 harmonic 101.97 2.214 # SOURCE1 41
+ bond_coeff @bond:p3-p4 harmonic 101.50 2.216 # SOURCE3 3 0.0011
+ bond_coeff @bond:p3-p5 harmonic 102.21 2.213 # SOURCE3 9 0.0265
+ bond_coeff @bond:p3-s harmonic 168.70 2.070 # SOUECE3 1
+ bond_coeff @bond:p3-s4 harmonic 161.75 2.087 # SOURCE3 8 0.2235
+ bond_coeff @bond:p3-s6 harmonic 165.79 2.077 # SOURCE3 11 0.1420
+ bond_coeff @bond:p3-sh harmonic 144.95 2.132 # SOURCE3 3 0.0078
+ bond_coeff @bond:p3-ss harmonic 148.86 2.121 # SOURCE3 3 0.0059
+ bond_coeff @bond:p4-p4 harmonic 157.68 2.034 # SOURCE1 1
+ bond_coeff @bond:p4-p5 harmonic 96.70 2.237 # SOUECE3 1
+ bond_coeff @bond:p4-s harmonic 140.16 2.146 # SOURCE3 5 0.0601
+ bond_coeff @bond:p4-s4 harmonic 109.64 2.251 # SOUECE3 1
+ bond_coeff @bond:p4-s6 harmonic 105.24 2.269 # SOUECE3 1
+ bond_coeff @bond:p4-sh harmonic 151.04 2.115 # SOURCE3 4 0.0008
+ bond_coeff @bond:p4-ss harmonic 155.14 2.104 # SOURCE3 4 0.0044
+ bond_coeff @bond:p5-p5 harmonic 149.95 2.054 # SOURCE1 1
+ bond_coeff @bond:p5-s harmonic 239.16 1.934 # SOURCE1_SOURCE5 173 0.0138
+ bond_coeff @bond:p5-s4 harmonic 181.84 2.040 # SOUECE3 1
+ bond_coeff @bond:p5-s6 harmonic 181.84 2.040 # SOUECE3 1
+ bond_coeff @bond:p5-sh harmonic 163.76 2.082 # SOURCE3 3 0.0035
+ bond_coeff @bond:p5-ss harmonic 150.09 2.118 # SOURCE4_SOURCE5 70 0.0117
+ bond_coeff @bond:pe-pe harmonic 136.46 2.092 # SOURCE3 7 0.1369
+ bond_coeff @bond:pe-pf harmonic 149.57 2.055 # SOURCE3 1
+ bond_coeff @bond:pe-px harmonic 169.76 2.005 # SOURCE3 12 0.2609
+ bond_coeff @bond:pe-py harmonic 161.32 2.025 # SOURCE3 12 0.2617
+ bond_coeff @bond:pe-s harmonic 390.65 1.758 # SOURCE3 31 0.3197
+ bond_coeff @bond:pe-sx harmonic 133.00 2.168 # SOURCE3 9 0.1743
+ bond_coeff @bond:pe-sy harmonic 119.67 2.213 # SOURCE3 6 0.0127
+ bond_coeff @bond:pf-pf harmonic 136.46 2.092 # SOURCE3 7
+ bond_coeff @bond:pf-px harmonic 169.76 2.005 # SOURCE3 12
+ bond_coeff @bond:pf-py harmonic 161.32 2.025 # SOURCE3 12
+ bond_coeff @bond:pf-s harmonic 390.65 1.758 # SOURCE3 31
+ bond_coeff @bond:pf-sx harmonic 133.00 2.168 # SOURCE3 9
+ bond_coeff @bond:pf-sy harmonic 119.67 2.213 # SOURCE3 6
+ bond_coeff @bond:px-py harmonic 105.60 2.199 # SOURCE3 5 0.0238
+ bond_coeff @bond:px-sx harmonic 111.92 2.242 # SOURCE3 3 0.0119
+ bond_coeff @bond:px-sy harmonic 110.14 2.249 # SOURCE3 3 0.0272
+ bond_coeff @bond:py-py harmonic 108.87 2.186 # SOURCE3 8 0.0132
+ bond_coeff @bond:py-sx harmonic 107.66 2.259 # SOURCE3 7 0.0603
+ bond_coeff @bond:py-sy harmonic 128.67 2.182 # SOURCE3 5 0.0047
+ bond_coeff @bond:s4-s4 harmonic 243.62 2.080 # SOUECE3 1
+ bond_coeff @bond:s4-s6 harmonic 243.62 2.080 # SOUECE3 1
+ bond_coeff @bond:s4-sh harmonic 196.89 2.168 # SOURCE3 3 0.0227
+ bond_coeff @bond:s4-ss harmonic 197.83 2.166 # SOURCE3 5 0.0247
+ bond_coeff @bond:s6-s6 harmonic 243.62 2.080 # SOUECE3 1
+ bond_coeff @bond:s6-sh harmonic 227.44 2.108 # SOURCE3 3 0.0144
+ bond_coeff @bond:s6-ss harmonic 221.98 2.118 # SOURCE3 5 0.0209
+ bond_coeff @bond:sh-sh harmonic 257.31 2.058 # SOURCE2 1
+ bond_coeff @bond:sh-ss harmonic 251.60 2.067 # SOURCE3 3 0.0029
+ bond_coeff @bond:s-s harmonic 276.08 2.030 # SOURCE3 1
+ bond_coeff @bond:s-s2 harmonic 391.11 1.897 # SOURCE1 5
+ bond_coeff @bond:s-s4 harmonic 246.05 2.076 # SOURCE3 4 0.0345
+ bond_coeff @bond:s-s6 harmonic 270.56 2.038 # SOURCE3 3 0.0311
+ bond_coeff @bond:s-sh harmonic 226.34 2.110 # SOURCE3 2
+ bond_coeff @bond:s-ss harmonic 238.28 2.089 # SOURCE3 1
+ bond_coeff @bond:ss-ss harmonic 248.01 2.073 # SOURCE1_SOURCE5 457 0.0074
+ bond_coeff @bond:sx-sx harmonic 119.03 2.391 # SOURCE3 3 0.0185
+ bond_coeff @bond:sx-sy harmonic 160.84 2.255 # SOURCE3 5 0.0737
+ bond_coeff @bond:sy-sy harmonic 162.69 2.250 # SOURCE3 3 0.0289
+ bond_coeff @bond:br-cd harmonic 172.53 1.885 # SOURCE4_SOURCE5 89 0.0082
+ bond_coeff @bond:c1-cf harmonic 518.69 1.315 # SOURCE4 6
+ bond_coeff @bond:cd-f harmonic 364.99 1.341 # SOURCE4_SOURCE5 46 0.0041
+ bond_coeff @bond:cd-n4 harmonic 236.72 1.493 # SOURCE4 7
+ bond_coeff @bond:cd-nf harmonic 356.61 1.379 # SOURCE4_SOURCE5 52 0.0115
+ bond_coeff @bond:cd-no harmonic 296.62 1.429 # SOURCE4_SOURCE5 253 0.0081
+ bond_coeff @bond:cd-sh harmonic 223.28 1.769 # SOURCE4_SOURCE5 14 0.0031
+ bond_coeff @bond:cd-sx harmonic 198.26 1.811 # SOURCE4_SOURCE5 28 0.0024
+ bond_coeff @bond:cc-cy harmonic 259.34 1.505 # SOURCE4_SOURCE5 11 0.0006
+ bond_coeff @bond:cf-cl harmonic 174.72 1.764 # SOURCE4_SOURCE5 66 0.0129
+ bond_coeff @bond:cf-cx harmonic 261.83 1.502 # SOURCE4_SOURCE5 26 0.0077
+ bond_coeff @bond:cf-cy harmonic 250.06 1.516 # SOURCE4_SOURCE5 36 0.0052
+ bond_coeff @bond:cf-na harmonic 305.30 1.421 # SOURCE4_SOURCE5 6 0.0049
+ bond_coeff @bond:cf-ss harmonic 215.60 1.781 # SOURCE4_SOURCE5 46 0.0106
+ bond_coeff @bond:cq-na harmonic 349.52 1.384 # SOURCE4 7
+ bond_coeff @bond:cq-nb harmonic 414.72 1.339 # SOURCE4_SOURCE5 120 0.0071
+ bond_coeff @bond:cl-py harmonic 152.76 2.045 # SOURCE5 45 0.0072
+ bond_coeff @bond:f-py harmonic 456.16 1.577 # SOURCE5 25 0.0035
+ bond_coeff @bond:py-s harmonic 215.89 1.973 # SOURCE5 17 0.0159
+ bond_coeff @bond:cy-nh harmonic 251.08 1.476 # SOURCE5 16 0.0050
+ bond_coeff @bond:cy-hx harmonic 386.49 1.091 # SOURCE5 13 0.0007
+ bond_coeff @bond:br-ce harmonic 163.42 1.905 # SOURCE5 12 0.0099
+ bond_coeff @bond:cc-i harmonic 110.60 2.120 # SOURCE5 11 0.0086
+ bond_coeff @bond:cy-n4 harmonic 214.44 1.522 # SOURCE5 11 0.0076
+ bond_coeff @bond:cy-p3 harmonic 146.83 1.908 # SOURCE5 10 0.0056
+ bond_coeff @bond:cy-na harmonic 279.03 1.446 # SOURCE5 8 0.0049
+ bond_coeff @bond:cx-n4 harmonic 234.29 1.496 # SOURCE5 9 0.0009
+ bond_coeff @bond:ne-s4 harmonic 338.65 1.660 # SOURCE5 6 0.0027
+ bond_coeff @bond:cv-ss harmonic 228.75 1.761 # SOURCE5 8 0.0086
+ bond_coeff @bond:cy-no harmonic 216.62 1.519 # SOURCE5 7 0.0035
+ bond_coeff @bond:ce-cv harmonic 436.82 1.360 # SOURCE5 6 0.0111
+ bond_coeff @bond:cd-i harmonic 111.95 2.115 # SOURCE5 7 0.0138
+ bond_coeff @bond:cy-s4 harmonic 149.47 1.913 # SOURCE5 5 0.0068
+ bond_coeff @bond:n2-sy harmonic 491.42 1.544 # SOURCE5 7 0.0042
+ bond_coeff @bond:cc-s6 harmonic 196.41 1.814 # SOURCE5 6 0.0108
+ bond_coeff @bond:i-s2 harmonic 48.08 2.883 # SOURCE5 5 0.0165
+ bond_coeff @bond:br-cy harmonic 144.56 1.951 # SOURCE5 5 0.0056
+ bond_coeff @bond:br-cf harmonic 163.42 1.905 # SOURCE5 12 0.0099
+ bond_coeff @bond:nf-s4 harmonic 338.65 1.660 # SOURCE5 6 0.0027
+ bond_coeff @bond:cf-cv harmonic 436.82 1.360 # SOURCE5 6 0.0111
+ bond_coeff @bond:cd-s6 harmonic 196.41 1.814 # SOURCE5 6 0.0108
+ bond_coeff @bond:ss-sy harmonic 177.36 2.212 # SOURCE5 4 0.0105
+ bond_coeff @bond:h5-ce harmonic 390.52 1.089 # SOURCE5 4 0.0006
+ bond_coeff @bond:h5-cf harmonic 390.52 1.089 # SOURCE5 4 0.0006
+ bond_coeff @bond:ce-s4 harmonic 226.75 1.764 # SOURCE5 4 0.0087
+ bond_coeff @bond:cf-s4 harmonic 226.69 1.764 # SOURCE5 4 0.0087
+ bond_coeff @bond:cy-py harmonic 136.02 1.937 # SOURCE5 4 0.0000
+ bond_coeff @bond:cd-o harmonic 649.55 1.219 # SOURCE5 4 0.0015
+ bond_coeff @bond:ne-s6 harmonic 412.23 1.598 # SOURCE5 3 0.0054
+ bond_coeff @bond:nf-s6 harmonic 412.23 1.598 # SOURCE5 3 0.0054
+ bond_coeff @bond:ce-no harmonic 262.66 1.463 # SOURCE5 3 0.0129
+ bond_coeff @bond:cf-no harmonic 262.66 1.463 # SOURCE5 3 0.0129
+ } # (end of bond_coeffs)
+
+ write_once("Data Bonds By Type") {
+ @bond:ow-hw @atom:ow @atom:hw
+ @bond:hw-hw @atom:hw @atom:hw
+ @bond:br-br @atom:br @atom:br
+ @bond:br-c1 @atom:br @atom:c1
+ @bond:br-c2 @atom:br @atom:c2
+ @bond:br-c @atom:br @atom:c
+ @bond:br-c3 @atom:br @atom:c3
+ @bond:br-ca @atom:br @atom:ca
+ @bond:br-cc @atom:br @atom:cc
+ @bond:br-cx @atom:br @atom:cx
+ @bond:br-n1 @atom:br @atom:n1
+ @bond:br-n2 @atom:br @atom:n2
+ @bond:br-n @atom:br @atom:n
+ @bond:br-n3 @atom:br @atom:n3
+ @bond:br-n4 @atom:br @atom:n4
+ @bond:br-na @atom:br @atom:na
+ @bond:br-nh @atom:br @atom:nh
+ @bond:br-no @atom:br @atom:no
+ @bond:br-o @atom:br @atom:o
+ @bond:br-oh @atom:br @atom:oh
+ @bond:br-os @atom:br @atom:os
+ @bond:br-p2 @atom:br @atom:p2
+ @bond:br-p3 @atom:br @atom:p3
+ @bond:br-p4 @atom:br @atom:p4
+ @bond:br-p5 @atom:br @atom:p5
+ @bond:br-s @atom:br @atom:s
+ @bond:br-s4 @atom:br @atom:s4
+ @bond:br-s6 @atom:br @atom:s6
+ @bond:br-sh @atom:br @atom:sh
+ @bond:br-ss @atom:br @atom:ss
+ @bond:c1-c1 @atom:c1 @atom:c1
+ @bond:c1-c2 @atom:c1 @atom:c2
+ @bond:c1-c3 @atom:c1 @atom:c3
+ @bond:c1-ca @atom:c1 @atom:ca
+ @bond:c1-ce @atom:c1 @atom:ce
+ @bond:c1-cg @atom:c1 @atom:cg
+ @bond:c1-ch @atom:c1 @atom:ch
+ @bond:c1-cl @atom:c1 @atom:cl
+ @bond:c1-cx @atom:c1 @atom:cx
+ @bond:c1-f @atom:c1 @atom:f
+ @bond:c1-ha @atom:c1 @atom:ha
+ @bond:c1-hc @atom:c1 @atom:hc
+ @bond:c1-i @atom:c1 @atom:i
+ @bond:c1-n1 @atom:c1 @atom:n1
+ @bond:c1-n2 @atom:c1 @atom:n2
+ @bond:c1-n3 @atom:c1 @atom:n3
+ @bond:c1-n4 @atom:c1 @atom:n4
+ @bond:c1-n @atom:c1 @atom:n
+ @bond:c1-na @atom:c1 @atom:na
+ @bond:c1-ne @atom:c1 @atom:ne
+ @bond:c1-nf @atom:c1 @atom:nf
+ @bond:c1-nh @atom:c1 @atom:nh
+ @bond:c1-no @atom:c1 @atom:no
+ @bond:c1-o @atom:c1 @atom:o
+ @bond:c1-oh @atom:c1 @atom:oh
+ @bond:c1-os @atom:c1 @atom:os
+ @bond:c1-p2 @atom:c1 @atom:p2
+ @bond:c1-p3 @atom:c1 @atom:p3
+ @bond:c1-p4 @atom:c1 @atom:p4
+ @bond:c1-p5 @atom:c1 @atom:p5
+ @bond:c1-s2 @atom:c1 @atom:s2
+ @bond:c1-s @atom:c1 @atom:s
+ @bond:c1-s4 @atom:c1 @atom:s4
+ @bond:c1-s6 @atom:c1 @atom:s6
+ @bond:c1-sh @atom:c1 @atom:sh
+ @bond:c1-ss @atom:c1 @atom:ss
+ @bond:c2-c2 @atom:c2 @atom:c2
+ @bond:c2-c3 @atom:c2 @atom:c3
+ @bond:c2-ca @atom:c2 @atom:ca
+ @bond:c2-cc @atom:c2 @atom:cc
+ @bond:c2-cd @atom:c2 @atom:cd
+ @bond:c2-ce @atom:c2 @atom:ce
+ @bond:c2-cf @atom:c2 @atom:cf
+ @bond:c2-cl @atom:c2 @atom:cl
+ @bond:c2-cu @atom:c2 @atom:cu
+ @bond:c2-cx @atom:c2 @atom:cx
+ @bond:c2-cy @atom:c2 @atom:cy
+ @bond:c2-f @atom:c2 @atom:f
+ @bond:c2-h4 @atom:c2 @atom:h4
+ @bond:c2-h5 @atom:c2 @atom:h5
+ @bond:c2-ha @atom:c2 @atom:ha
+ @bond:c2-hc @atom:c2 @atom:hc
+ @bond:c2-hx @atom:c2 @atom:hx
+ @bond:c2-i @atom:c2 @atom:i
+ @bond:c2-n1 @atom:c2 @atom:n1
+ @bond:c2-n2 @atom:c2 @atom:n2
+ @bond:c2-n3 @atom:c2 @atom:n3
+ @bond:c2-n @atom:c2 @atom:n
+ @bond:c2-n4 @atom:c2 @atom:n4
+ @bond:c2-na @atom:c2 @atom:na
+ @bond:c2-nc @atom:c2 @atom:nc
+ @bond:c2-nd @atom:c2 @atom:nd
+ @bond:c2-ne @atom:c2 @atom:ne
+ @bond:c2-nf @atom:c2 @atom:nf
+ @bond:c2-nh @atom:c2 @atom:nh
+ @bond:c2-no @atom:c2 @atom:no
+ @bond:c2-o @atom:c2 @atom:o
+ @bond:c2-oh @atom:c2 @atom:oh
+ @bond:c2-os @atom:c2 @atom:os
+ @bond:c2-p2 @atom:c2 @atom:p2
+ @bond:c2-p3 @atom:c2 @atom:p3
+ @bond:c2-p4 @atom:c2 @atom:p4
+ @bond:c2-p5 @atom:c2 @atom:p5
+ @bond:c2-pe @atom:c2 @atom:pe
+ @bond:c2-pf @atom:c2 @atom:pf
+ @bond:c2-s2 @atom:c2 @atom:s2
+ @bond:c2-s @atom:c2 @atom:s
+ @bond:c2-s4 @atom:c2 @atom:s4
+ @bond:c2-s6 @atom:c2 @atom:s6
+ @bond:c2-sh @atom:c2 @atom:sh
+ @bond:c2-ss @atom:c2 @atom:ss
+ @bond:c3-c3 @atom:c3 @atom:c3
+ @bond:c3-ca @atom:c3 @atom:ca
+ @bond:c3-cc @atom:c3 @atom:cc
+ @bond:c3-cd @atom:c3 @atom:cd
+ @bond:c3-ce @atom:c3 @atom:ce
+ @bond:c3-cf @atom:c3 @atom:cf
+ @bond:c3-cl @atom:c3 @atom:cl
+ @bond:c3-cu @atom:c3 @atom:cu
+ @bond:c3-cv @atom:c3 @atom:cv
+ @bond:c3-cx @atom:c3 @atom:cx
+ @bond:c3-cy @atom:c3 @atom:cy
+ @bond:c3-f @atom:c3 @atom:f
+ @bond:c3-h1 @atom:c3 @atom:h1
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+ @bond:c3-hc @atom:c3 @atom:hc
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+ @bond:ce-ha @atom:ce @atom:ha
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+ @bond:cl-o @atom:cl @atom:o
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+ @bond:cl-p4 @atom:cl @atom:p4
+ @bond:cl-p5 @atom:cl @atom:p5
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+ @bond:c-p5 @atom:c @atom:p5
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+ @bond:cp-cq @atom:cp @atom:cq
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+ @bond:c-pf @atom:c @atom:pf
+ @bond:cp-na @atom:cp @atom:na
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+ @bond:c-py @atom:c @atom:py
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+ @bond:cu-cx @atom:cu @atom:cx
+ @bond:cu-ha @atom:cu @atom:ha
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+ @bond:cv-ha @atom:cv @atom:ha
+ @bond:cx-cv @atom:cx @atom:cv
+ @bond:cx-cx @atom:cx @atom:cx
+ @bond:cx-cy @atom:cx @atom:cy
+ @bond:cx-f @atom:cx @atom:f
+ @bond:cx-h1 @atom:cx @atom:h1
+ @bond:cx-h2 @atom:cx @atom:h2
+ @bond:cx-hc @atom:cx @atom:hc
+ @bond:cx-hx @atom:cx @atom:hx
+ @bond:cx-n2 @atom:cx @atom:n2
+ @bond:cx-n3 @atom:cx @atom:n3
+ @bond:cx-n @atom:cx @atom:n
+ @bond:cx-na @atom:cx @atom:na
+ @bond:cx-nh @atom:cx @atom:nh
+ @bond:cx-oh @atom:cx @atom:oh
+ @bond:cx-os @atom:cx @atom:os
+ @bond:cx-p3 @atom:cx @atom:p3
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+ @bond:cx-s6 @atom:cx @atom:s6
+ @bond:cx-ss @atom:cx @atom:ss
+ @bond:cy-cy @atom:cy @atom:cy
+ @bond:cy-f @atom:cy @atom:f
+ @bond:cy-h1 @atom:cy @atom:h1
+ @bond:cy-h2 @atom:cy @atom:h2
+ @bond:cy-hc @atom:cy @atom:hc
+ @bond:cy-n @atom:cy @atom:n
+ @bond:cy-n3 @atom:cy @atom:n3
+ @bond:cy-oh @atom:cy @atom:oh
+ @bond:cy-os @atom:cy @atom:os
+ @bond:cy-s6 @atom:cy @atom:s6
+ @bond:cy-ss @atom:cy @atom:ss
+ @bond:cz-nh @atom:cz @atom:nh
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+ @bond:f-n2 @atom:f @atom:n2
+ @bond:f-n3 @atom:f @atom:n3
+ @bond:f-n @atom:f @atom:n
+ @bond:f-n4 @atom:f @atom:n4
+ @bond:f-na @atom:f @atom:na
+ @bond:f-nh @atom:f @atom:nh
+ @bond:f-no @atom:f @atom:no
+ @bond:f-o @atom:f @atom:o
+ @bond:f-oh @atom:f @atom:oh
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+ @bond:f-p2 @atom:f @atom:p2
+ @bond:f-p3 @atom:f @atom:p3
+ @bond:f-p4 @atom:f @atom:p4
+ @bond:f-p5 @atom:f @atom:p5
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+ @bond:f-s6 @atom:f @atom:s6
+ @bond:f-sh @atom:f @atom:sh
+ @bond:f-ss @atom:f @atom:ss
+ @bond:hn-n1 @atom:hn @atom:n1
+ @bond:hn-n2 @atom:hn @atom:n2
+ @bond:hn-n3 @atom:hn @atom:n3
+ @bond:hn-n @atom:hn @atom:n
+ @bond:hn-n4 @atom:hn @atom:n4
+ @bond:hn-na @atom:hn @atom:na
+ @bond:hn-nh @atom:hn @atom:nh
+ @bond:hn-no @atom:hn @atom:no
+ @bond:ho-o @atom:ho @atom:o
+ @bond:ho-oh @atom:ho @atom:oh
+ @bond:hp-p2 @atom:hp @atom:p2
+ @bond:hp-p3 @atom:hp @atom:p3
+ @bond:hp-p4 @atom:hp @atom:p4
+ @bond:hp-p5 @atom:hp @atom:p5
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+ @bond:hs-s6 @atom:hs @atom:s6
+ @bond:hs-sh @atom:hs @atom:sh
+ @bond:i-i @atom:i @atom:i
+ @bond:i-n1 @atom:i @atom:n1
+ @bond:i-n2 @atom:i @atom:n2
+ @bond:i-n @atom:i @atom:n
+ @bond:i-n3 @atom:i @atom:n3
+ @bond:i-n4 @atom:i @atom:n4
+ @bond:i-na @atom:i @atom:na
+ @bond:i-nh @atom:i @atom:nh
+ @bond:i-no @atom:i @atom:no
+ @bond:i-o @atom:i @atom:o
+ @bond:i-oh @atom:i @atom:oh
+ @bond:i-os @atom:i @atom:os
+ @bond:i-p2 @atom:i @atom:p2
+ @bond:i-p3 @atom:i @atom:p3
+ @bond:i-p4 @atom:i @atom:p4
+ @bond:i-p5 @atom:i @atom:p5
+ @bond:i-s @atom:i @atom:s
+ @bond:i-s4 @atom:i @atom:s4
+ @bond:i-s6 @atom:i @atom:s6
+ @bond:i-sh @atom:i @atom:sh
+ @bond:i-ss @atom:i @atom:ss
+ @bond:n1-n1 @atom:n1 @atom:n1
+ @bond:n1-n2 @atom:n1 @atom:n2
+ @bond:n1-n3 @atom:n1 @atom:n3
+ @bond:n1-n4 @atom:n1 @atom:n4
+ @bond:n1-na @atom:n1 @atom:na
+ @bond:n1-nc @atom:n1 @atom:nc
+ @bond:n1-nd @atom:n1 @atom:nd
+ @bond:n1-ne @atom:n1 @atom:ne
+ @bond:n1-nf @atom:n1 @atom:nf
+ @bond:n1-nh @atom:n1 @atom:nh
+ @bond:n1-no @atom:n1 @atom:no
+ @bond:n1-o @atom:n1 @atom:o
+ @bond:n1-oh @atom:n1 @atom:oh
+ @bond:n1-os @atom:n1 @atom:os
+ @bond:n1-p2 @atom:n1 @atom:p2
+ @bond:n1-p3 @atom:n1 @atom:p3
+ @bond:n1-p4 @atom:n1 @atom:p4
+ @bond:n1-p5 @atom:n1 @atom:p5
+ @bond:n1-s2 @atom:n1 @atom:s2
+ @bond:n1-s @atom:n1 @atom:s
+ @bond:n1-s4 @atom:n1 @atom:s4
+ @bond:n1-s6 @atom:n1 @atom:s6
+ @bond:n1-sh @atom:n1 @atom:sh
+ @bond:n1-ss @atom:n1 @atom:ss
+ @bond:n2-n2 @atom:n2 @atom:n2
+ @bond:n2-n3 @atom:n2 @atom:n3
+ @bond:n2-n4 @atom:n2 @atom:n4
+ @bond:n2-na @atom:n2 @atom:na
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+ @bond:n2-nd @atom:n2 @atom:nd
+ @bond:n2-ne @atom:n2 @atom:ne
+ @bond:n2-nf @atom:n2 @atom:nf
+ @bond:n2-nh @atom:n2 @atom:nh
+ @bond:n2-no @atom:n2 @atom:no
+ @bond:n2-o @atom:n2 @atom:o
+ @bond:n2-oh @atom:n2 @atom:oh
+ @bond:n2-os @atom:n2 @atom:os
+ @bond:n2-p2 @atom:n2 @atom:p2
+ @bond:n2-p3 @atom:n2 @atom:p3
+ @bond:n2-p4 @atom:n2 @atom:p4
+ @bond:n2-p5 @atom:n2 @atom:p5
+ @bond:n2-pe @atom:n2 @atom:pe
+ @bond:n2-pf @atom:n2 @atom:pf
+ @bond:n2-s2 @atom:n2 @atom:s2
+ @bond:n2-s4 @atom:n2 @atom:s4
+ @bond:n2-s @atom:n2 @atom:s
+ @bond:n2-s6 @atom:n2 @atom:s6
+ @bond:n2-sh @atom:n2 @atom:sh
+ @bond:n2-ss @atom:n2 @atom:ss
+ @bond:n3-n3 @atom:n3 @atom:n3
+ @bond:n3-n4 @atom:n3 @atom:n4
+ @bond:n3-na @atom:n3 @atom:na
+ @bond:n3-nh @atom:n3 @atom:nh
+ @bond:n3-no @atom:n3 @atom:no
+ @bond:n3-o @atom:n3 @atom:o
+ @bond:n3-oh @atom:n3 @atom:oh
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+ @bond:n3-p3 @atom:n3 @atom:p3
+ @bond:n3-p4 @atom:n3 @atom:p4
+ @bond:n3-p5 @atom:n3 @atom:p5
+ @bond:n3-py @atom:n3 @atom:py
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+ @bond:n3-s4 @atom:n3 @atom:s4
+ @bond:n3-s6 @atom:n3 @atom:s6
+ @bond:n3-sh @atom:n3 @atom:sh
+ @bond:n3-ss @atom:n3 @atom:ss
+ @bond:n3-sy @atom:n3 @atom:sy
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+ @bond:n4-na @atom:n4 @atom:na
+ @bond:n4-nh @atom:n4 @atom:nh
+ @bond:n4-no @atom:n4 @atom:no
+ @bond:n4-o @atom:n4 @atom:o
+ @bond:n4-oh @atom:n4 @atom:oh
+ @bond:n4-os @atom:n4 @atom:os
+ @bond:n4-p2 @atom:n4 @atom:p2
+ @bond:n4-p3 @atom:n4 @atom:p3
+ @bond:n4-p4 @atom:n4 @atom:p4
+ @bond:n4-p5 @atom:n4 @atom:p5
+ @bond:n4-py @atom:n4 @atom:py
+ @bond:n4-s @atom:n4 @atom:s
+ @bond:n4-s4 @atom:n4 @atom:s4
+ @bond:n4-s6 @atom:n4 @atom:s6
+ @bond:n4-sh @atom:n4 @atom:sh
+ @bond:n4-ss @atom:n4 @atom:ss
+ @bond:na-na @atom:na @atom:na
+ @bond:na-nb @atom:na @atom:nb
+ @bond:na-nc @atom:na @atom:nc
+ @bond:na-nd @atom:na @atom:nd
+ @bond:na-nh @atom:na @atom:nh
+ @bond:na-no @atom:na @atom:no
+ @bond:na-o @atom:na @atom:o
+ @bond:na-oh @atom:na @atom:oh
+ @bond:na-os @atom:na @atom:os
+ @bond:na-p2 @atom:na @atom:p2
+ @bond:na-p3 @atom:na @atom:p3
+ @bond:na-p4 @atom:na @atom:p4
+ @bond:na-p5 @atom:na @atom:p5
+ @bond:na-pc @atom:na @atom:pc
+ @bond:na-pd @atom:na @atom:pd
+ @bond:na-py @atom:na @atom:py
+ @bond:na-s @atom:na @atom:s
+ @bond:na-s4 @atom:na @atom:s4
+ @bond:na-s6 @atom:na @atom:s6
+ @bond:na-sh @atom:na @atom:sh
+ @bond:na-ss @atom:na @atom:ss
+ @bond:na-sy @atom:na @atom:sy
+ @bond:nb-nb @atom:nb @atom:nb
+ @bond:nb-pb @atom:nb @atom:pb
+ @bond:nc-nc @atom:nc @atom:nc
+ @bond:nc-nd @atom:nc @atom:nd
+ @bond:nc-os @atom:nc @atom:os
+ @bond:nc-ss @atom:nc @atom:ss
+ @bond:nc-sy @atom:nc @atom:sy
+ @bond:nd-nd @atom:nd @atom:nd
+ @bond:nd-os @atom:nd @atom:os
+ @bond:nd-ss @atom:nd @atom:ss
+ @bond:nd-sy @atom:nd @atom:sy
+ @bond:ne-ne @atom:ne @atom:ne
+ @bond:ne-nf @atom:ne @atom:nf
+ @bond:ne-o @atom:ne @atom:o
+ @bond:ne-p2 @atom:ne @atom:p2
+ @bond:ne-pe @atom:ne @atom:pe
+ @bond:ne-px @atom:ne @atom:px
+ @bond:ne-py @atom:ne @atom:py
+ @bond:ne-s @atom:ne @atom:s
+ @bond:ne-sx @atom:ne @atom:sx
+ @bond:ne-sy @atom:ne @atom:sy
+ @bond:nf-nf @atom:nf @atom:nf
+ @bond:nf-o @atom:nf @atom:o
+ @bond:nf-p2 @atom:nf @atom:p2
+ @bond:nf-pf @atom:nf @atom:pf
+ @bond:nf-px @atom:nf @atom:px
+ @bond:nf-py @atom:nf @atom:py
+ @bond:nf-s @atom:nf @atom:s
+ @bond:nf-sx @atom:nf @atom:sx
+ @bond:nf-sy @atom:nf @atom:sy
+ @bond:nh-nh @atom:nh @atom:nh
+ @bond:nh-no @atom:nh @atom:no
+ @bond:nh-o @atom:nh @atom:o
+ @bond:nh-oh @atom:nh @atom:oh
+ @bond:nh-os @atom:nh @atom:os
+ @bond:nh-p2 @atom:nh @atom:p2
+ @bond:nh-p3 @atom:nh @atom:p3
+ @bond:nh-p4 @atom:nh @atom:p4
+ @bond:nh-p5 @atom:nh @atom:p5
+ @bond:nh-s @atom:nh @atom:s
+ @bond:nh-s4 @atom:nh @atom:s4
+ @bond:nh-s6 @atom:nh @atom:s6
+ @bond:nh-sh @atom:nh @atom:sh
+ @bond:nh-ss @atom:nh @atom:ss
+ @bond:nh-sy @atom:nh @atom:sy
+ @bond:n-n1 @atom:n @atom:n1
+ @bond:n-n2 @atom:n @atom:n2
+ @bond:n-n3 @atom:n @atom:n3
+ @bond:n-n4 @atom:n @atom:n4
+ @bond:n-n @atom:n @atom:n
+ @bond:n-na @atom:n @atom:na
+ @bond:n-nc @atom:n @atom:nc
+ @bond:n-nd @atom:n @atom:nd
+ @bond:n-nh @atom:n @atom:nh
+ @bond:n-no @atom:n @atom:no
+ @bond:n-o @atom:n @atom:o
+ @bond:n-oh @atom:n @atom:oh
+ @bond:no-no @atom:no @atom:no
+ @bond:no-o @atom:no @atom:o
+ @bond:no-oh @atom:no @atom:oh
+ @bond:no-os @atom:no @atom:os
+ @bond:no-p2 @atom:no @atom:p2
+ @bond:no-p3 @atom:no @atom:p3
+ @bond:no-p4 @atom:no @atom:p4
+ @bond:no-p5 @atom:no @atom:p5
+ @bond:no-s @atom:no @atom:s
+ @bond:n-os @atom:n @atom:os
+ @bond:no-s4 @atom:no @atom:s4
+ @bond:no-s6 @atom:no @atom:s6
+ @bond:no-sh @atom:no @atom:sh
+ @bond:no-ss @atom:no @atom:ss
+ @bond:n-p2 @atom:n @atom:p2
+ @bond:n-p3 @atom:n @atom:p3
+ @bond:n-p4 @atom:n @atom:p4
+ @bond:n-p5 @atom:n @atom:p5
+ @bond:n-pc @atom:n @atom:pc
+ @bond:n-pd @atom:n @atom:pd
+ @bond:n-s @atom:n @atom:s
+ @bond:n-s4 @atom:n @atom:s4
+ @bond:n-s6 @atom:n @atom:s6
+ @bond:n-sh @atom:n @atom:sh
+ @bond:n-ss @atom:n @atom:ss
+ @bond:n-sy @atom:n @atom:sy
+ @bond:oh-oh @atom:oh @atom:oh
+ @bond:oh-os @atom:oh @atom:os
+ @bond:oh-p2 @atom:oh @atom:p2
+ @bond:oh-p3 @atom:oh @atom:p3
+ @bond:oh-p4 @atom:oh @atom:p4
+ @bond:oh-p5 @atom:oh @atom:p5
+ @bond:oh-py @atom:oh @atom:py
+ @bond:oh-s @atom:oh @atom:s
+ @bond:oh-s4 @atom:oh @atom:s4
+ @bond:oh-s6 @atom:oh @atom:s6
+ @bond:oh-sh @atom:oh @atom:sh
+ @bond:oh-ss @atom:oh @atom:ss
+ @bond:oh-sy @atom:oh @atom:sy
+ @bond:o-o @atom:o @atom:o
+ @bond:o-oh @atom:o @atom:oh
+ @bond:o-os @atom:o @atom:os
+ @bond:o-p2 @atom:o @atom:p2
+ @bond:o-p3 @atom:o @atom:p3
+ @bond:o-p4 @atom:o @atom:p4
+ @bond:o-p5 @atom:o @atom:p5
+ @bond:o-pe @atom:o @atom:pe
+ @bond:o-pf @atom:o @atom:pf
+ @bond:o-px @atom:o @atom:px
+ @bond:o-py @atom:o @atom:py
+ @bond:o-s @atom:o @atom:s
+ @bond:o-s2 @atom:o @atom:s2
+ @bond:o-s4 @atom:o @atom:s4
+ @bond:o-s6 @atom:o @atom:s6
+ @bond:o-sh @atom:o @atom:sh
+ @bond:os-os @atom:os @atom:os
+ @bond:os-p2 @atom:os @atom:p2
+ @bond:os-p3 @atom:os @atom:p3
+ @bond:os-p4 @atom:os @atom:p4
+ @bond:os-p5 @atom:os @atom:p5
+ @bond:os-py @atom:os @atom:py
+ @bond:os-s @atom:os @atom:s
+ @bond:o-ss @atom:o @atom:ss
+ @bond:os-s4 @atom:os @atom:s4
+ @bond:os-s6 @atom:os @atom:s6
+ @bond:os-sh @atom:os @atom:sh
+ @bond:os-ss @atom:os @atom:ss
+ @bond:os-sy @atom:os @atom:sy
+ @bond:o-sx @atom:o @atom:sx
+ @bond:o-sy @atom:o @atom:sy
+ @bond:p2-p2 @atom:p2 @atom:p2
+ @bond:p2-p3 @atom:p2 @atom:p3
+ @bond:p2-p4 @atom:p2 @atom:p4
+ @bond:p2-p5 @atom:p2 @atom:p5
+ @bond:p2-pe @atom:p2 @atom:pe
+ @bond:p2-pf @atom:p2 @atom:pf
+ @bond:p2-s @atom:p2 @atom:s
+ @bond:p2-s4 @atom:p2 @atom:s4
+ @bond:p2-s6 @atom:p2 @atom:s6
+ @bond:p2-sh @atom:p2 @atom:sh
+ @bond:p2-ss @atom:p2 @atom:ss
+ @bond:p3-p3 @atom:p3 @atom:p3
+ @bond:p3-p4 @atom:p3 @atom:p4
+ @bond:p3-p5 @atom:p3 @atom:p5
+ @bond:p3-s @atom:p3 @atom:s
+ @bond:p3-s4 @atom:p3 @atom:s4
+ @bond:p3-s6 @atom:p3 @atom:s6
+ @bond:p3-sh @atom:p3 @atom:sh
+ @bond:p3-ss @atom:p3 @atom:ss
+ @bond:p4-p4 @atom:p4 @atom:p4
+ @bond:p4-p5 @atom:p4 @atom:p5
+ @bond:p4-s @atom:p4 @atom:s
+ @bond:p4-s4 @atom:p4 @atom:s4
+ @bond:p4-s6 @atom:p4 @atom:s6
+ @bond:p4-sh @atom:p4 @atom:sh
+ @bond:p4-ss @atom:p4 @atom:ss
+ @bond:p5-p5 @atom:p5 @atom:p5
+ @bond:p5-s @atom:p5 @atom:s
+ @bond:p5-s4 @atom:p5 @atom:s4
+ @bond:p5-s6 @atom:p5 @atom:s6
+ @bond:p5-sh @atom:p5 @atom:sh
+ @bond:p5-ss @atom:p5 @atom:ss
+ @bond:pe-pe @atom:pe @atom:pe
+ @bond:pe-pf @atom:pe @atom:pf
+ @bond:pe-px @atom:pe @atom:px
+ @bond:pe-py @atom:pe @atom:py
+ @bond:pe-s @atom:pe @atom:s
+ @bond:pe-sx @atom:pe @atom:sx
+ @bond:pe-sy @atom:pe @atom:sy
+ @bond:pf-pf @atom:pf @atom:pf
+ @bond:pf-px @atom:pf @atom:px
+ @bond:pf-py @atom:pf @atom:py
+ @bond:pf-s @atom:pf @atom:s
+ @bond:pf-sx @atom:pf @atom:sx
+ @bond:pf-sy @atom:pf @atom:sy
+ @bond:px-py @atom:px @atom:py
+ @bond:px-sx @atom:px @atom:sx
+ @bond:px-sy @atom:px @atom:sy
+ @bond:py-py @atom:py @atom:py
+ @bond:py-sx @atom:py @atom:sx
+ @bond:py-sy @atom:py @atom:sy
+ @bond:s4-s4 @atom:s4 @atom:s4
+ @bond:s4-s6 @atom:s4 @atom:s6
+ @bond:s4-sh @atom:s4 @atom:sh
+ @bond:s4-ss @atom:s4 @atom:ss
+ @bond:s6-s6 @atom:s6 @atom:s6
+ @bond:s6-sh @atom:s6 @atom:sh
+ @bond:s6-ss @atom:s6 @atom:ss
+ @bond:sh-sh @atom:sh @atom:sh
+ @bond:sh-ss @atom:sh @atom:ss
+ @bond:s-s @atom:s @atom:s
+ @bond:s-s2 @atom:s @atom:s2
+ @bond:s-s4 @atom:s @atom:s4
+ @bond:s-s6 @atom:s @atom:s6
+ @bond:s-sh @atom:s @atom:sh
+ @bond:s-ss @atom:s @atom:ss
+ @bond:ss-ss @atom:ss @atom:ss
+ @bond:sx-sx @atom:sx @atom:sx
+ @bond:sx-sy @atom:sx @atom:sy
+ @bond:sy-sy @atom:sy @atom:sy
+ @bond:br-cd @atom:br @atom:cd
+ @bond:c1-cf @atom:c1 @atom:cf
+ @bond:cd-f @atom:cd @atom:f
+ @bond:cd-n4 @atom:cd @atom:n4
+ @bond:cd-nf @atom:cd @atom:nf
+ @bond:cd-no @atom:cd @atom:no
+ @bond:cd-sh @atom:cd @atom:sh
+ @bond:cd-sx @atom:cd @atom:sx
+ @bond:cc-cy @atom:cc @atom:cy
+ @bond:cf-cl @atom:cf @atom:cl
+ @bond:cf-cx @atom:cf @atom:cx
+ @bond:cf-cy @atom:cf @atom:cy
+ @bond:cf-na @atom:cf @atom:na
+ @bond:cf-ss @atom:cf @atom:ss
+ @bond:cq-na @atom:cq @atom:na
+ @bond:cq-nb @atom:cq @atom:nb
+ @bond:cl-py @atom:cl @atom:py
+ @bond:f-py @atom:f @atom:py
+ @bond:py-s @atom:py @atom:s
+ @bond:cy-nh @atom:cy @atom:nh
+ @bond:cy-hx @atom:cy @atom:hx
+ @bond:br-ce @atom:br @atom:ce
+ @bond:cc-i @atom:cc @atom:i
+ @bond:cy-n4 @atom:cy @atom:n4
+ @bond:cy-p3 @atom:cy @atom:p3
+ @bond:cy-na @atom:cy @atom:na
+ @bond:cx-n4 @atom:cx @atom:n4
+ @bond:ne-s4 @atom:ne @atom:s4
+ @bond:cv-ss @atom:cv @atom:ss
+ @bond:cy-no @atom:cy @atom:no
+ @bond:ce-cv @atom:ce @atom:cv
+ @bond:cd-i @atom:cd @atom:i
+ @bond:cy-s4 @atom:cy @atom:s4
+ @bond:n2-sy @atom:n2 @atom:sy
+ @bond:cc-s6 @atom:cc @atom:s6
+ @bond:i-s2 @atom:i @atom:s2
+ @bond:br-cy @atom:br @atom:cy
+ @bond:br-cf @atom:br @atom:cf
+ @bond:nf-s4 @atom:nf @atom:s4
+ @bond:cf-cv @atom:cf @atom:cv
+ @bond:cd-s6 @atom:cd @atom:s6
+ @bond:ss-sy @atom:ss @atom:sy
+ @bond:h5-ce @atom:h5 @atom:ce
+ @bond:h5-cf @atom:h5 @atom:cf
+ @bond:ce-s4 @atom:ce @atom:s4
+ @bond:cf-s4 @atom:cf @atom:s4
+ @bond:cy-py @atom:cy @atom:py
+ @bond:cd-o @atom:cd @atom:o
+ @bond:ne-s6 @atom:ne @atom:s6
+ @bond:nf-s6 @atom:nf @atom:s6
+ @bond:ce-no @atom:ce @atom:no
+ @bond:cf-no @atom:cf @atom:no
+ } # (end of Bonds By Type)
+
+ write_once("In Settings") {
+ angle_coeff @angle:hw-ow-hw harmonic 43.276 104.520 # AMBER 1 TIP3P_water
+ angle_coeff @angle:hw-hw-ow harmonic 0.000 127.740 # AMBER 1 (found_in_crystallographic_water_with_3_bonds)
+ angle_coeff @angle:br-c1-br harmonic 58.432 180.000 # Guess 0
+ angle_coeff @angle:br-c1-c1 harmonic 56.125 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-c1 harmonic 65.529 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-c2 harmonic 62.451 180.000 # SOURCE3 2
+ angle_coeff @angle:c1-c1-c3 harmonic 57.975 178.510 # SOURCE4_SOURCE5 618 0.7369
+ angle_coeff @angle:c1-c1-ca harmonic 58.535 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-cl harmonic 63.947 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-f harmonic 80.686 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-ha harmonic 44.782 179.110 # SOURCE3_SOURCE5 219 0.5885
+ angle_coeff @angle:c1-c1-hc harmonic 44.772 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-i harmonic 52.986 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-n1 harmonic 83.562 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-n2 harmonic 82.100 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-n3 harmonic 76.721 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-n4 harmonic 74.244 179.560 # SOURCE3 3 0.3096
+ angle_coeff @angle:c1-c1-n harmonic 77.977 177.180 # SOURCE3 1
+ angle_coeff @angle:c1-c1-na harmonic 76.884 176.750 # SOURCE3 8 2.9328
+ angle_coeff @angle:c1-c1-nh harmonic 77.069 179.270 # SOURCE3 3 0.2357
+ angle_coeff @angle:c1-c1-no harmonic 74.597 180.000 # SOURCE3 3
+ angle_coeff @angle:c1-c1-o harmonic 82.936 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-oh harmonic 78.242 176.650 # SOURCE3 1
+ angle_coeff @angle:c1-c1-os harmonic 78.471 176.930 # SOURCE3_SOURCE5 5 1.1927
+ angle_coeff @angle:c1-c1-p2 harmonic 68.155 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-p3 harmonic 69.444 169.630 # SOURCE3 2
+ angle_coeff @angle:c1-c1-p4 harmonic 67.414 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-p5 harmonic 69.535 176.170 # SOURCE3 2
+ angle_coeff @angle:c1-c1-s4 harmonic 55.785 167.470 # SOURCE3 2
+ angle_coeff @angle:c1-c1-s6 harmonic 55.388 174.380 # SOURCE3 2
+ angle_coeff @angle:c1-c1-s harmonic 58.129 179.970 # SOURCE3 1
+ angle_coeff @angle:c1-c1-sh harmonic 55.773 180.000 # SOURCE3 1
+ angle_coeff @angle:c1-c1-ss harmonic 56.169 175.600 # SOURCE3_SOURCE5 19 1.3679
+ angle_coeff @angle:c2-c1-c2 harmonic 60.185 179.370 # SOURCE3_SOURCE5 14 0.3391
+ angle_coeff @angle:c2-c1-ce harmonic 60.047 179.050 # SOURCE4_SOURCE5 15 0.4210
+ angle_coeff @angle:c2-c1-n1 harmonic 79.308 180.000 # HF/6-31G* 1
+ angle_coeff @angle:c2-c1-o harmonic 78.963 179.500 # SOURCE2 1
+ angle_coeff @angle:c2-c1-s2 harmonic 58.516 172.980 # SOURCE3 1
+ angle_coeff @angle:c3-c1-c3 harmonic 53.523 180.000 # Guess 0
+ angle_coeff @angle:c3-c1-cg harmonic 57.770 178.430 # SOURCE4_SOURCE5 134 0.5502
+ angle_coeff @angle:c3-c1-n1 harmonic 73.216 178.580 # SOURCE4_SOURCE5 245 0.5409
+ angle_coeff @angle:ca-c1-ca harmonic 54.530 180.000 # Guess 0
+ angle_coeff @angle:c-c1-c1 harmonic 57.944 180.000 # SOURCE3 1
+ angle_coeff @angle:cg-c1-ha harmonic 44.392 178.830 # SOURCE3_SOURCE5 60 1.1251
+ angle_coeff @angle:ch-c1-ha harmonic 44.307 178.830 # SOURCE3_SOURCE5 38 0.3321
+ angle_coeff @angle:cl-c1-cl harmonic 70.163 180.000 # Guess 0
+ angle_coeff @angle:f-c1-f harmonic 99.768 180.000 # Guess 0
+ angle_coeff @angle:i-c1-i harmonic 58.397 180.000 # Guess 0
+ angle_coeff @angle:n1-c1-n1 harmonic 141.802 102.010 # SOURCE3 1
+ angle_coeff @angle:n1-c1-n3 harmonic 98.388 176.010 # SOURCE2_SOURCE5 5 0.1498
+ angle_coeff @angle:n1-c1-nh harmonic 98.195 177.650 # SOURCE4_SOURCE5 18 0.7845
+ angle_coeff @angle:n1-c1-os harmonic 99.150 178.590 # SOURCE3 1
+ angle_coeff @angle:n1-c1-p3 harmonic 86.562 171.200 # SOURCE2 1
+ angle_coeff @angle:n1-c1-ss harmonic 70.134 177.470 # SOURCE3_SOURCE5 15 0.7211
+ angle_coeff @angle:n2-c1-n2 harmonic 102.862 180.000 # Guess 0
+ angle_coeff @angle:n2-c1-o harmonic 106.076 172.730 # SOURCE3_SOURCE5 10 0.3647
+ angle_coeff @angle:n2-c1-s harmonic 73.638 175.910 # SOURCE4_SOURCE5 29 0.2046
+ angle_coeff @angle:n3-c1-n3 harmonic 91.381 180.000 # Guess 0
+ angle_coeff @angle:n4-c1-n4 harmonic 86.899 180.000 # Guess 0
+ angle_coeff @angle:na-c1-na harmonic 90.408 180.000 # Guess 0
+ angle_coeff @angle:ne-c1-o harmonic 105.956 172.330 # SOURCE3 1
+ angle_coeff @angle:ne-c1-s harmonic 73.610 175.820 # SOURCE4_SOURCE5 23 0.2168
+ angle_coeff @angle:nf-c1-o harmonic 105.956 172.330 # SOURCE3 1
+ angle_coeff @angle:nh-c1-nh harmonic 91.735 180.000 # Guess 0
+ angle_coeff @angle:n-c1-n harmonic 92.583 180.000 # Guess 0
+ angle_coeff @angle:no-c1-no harmonic 87.641 180.000 # Guess 0
+ angle_coeff @angle:oh-c1-oh harmonic 92.863 180.000 # Guess 0
+ angle_coeff @angle:o-c1-o harmonic 105.029 180.000 # Guess 0
+ angle_coeff @angle:os-c1-os harmonic 93.419 180.000 # Guess 0
+ angle_coeff @angle:p2-c1-p2 harmonic 85.393 180.000 # Guess 0
+ angle_coeff @angle:p3-c1-p3 harmonic 84.439 180.000 # Guess 0
+ angle_coeff @angle:p4-c1-p4 harmonic 84.439 180.000 # Guess 0
+ angle_coeff @angle:p5-c1-p5 harmonic 86.221 180.000 # Guess 0
+ angle_coeff @angle:s2-c1-s2 harmonic 57.538 180.000 # Guess 0
+ angle_coeff @angle:s4-c1-s4 harmonic 52.562 180.000 # Guess 0
+ angle_coeff @angle:s6-c1-s6 harmonic 53.295 180.000 # Guess 0
+ angle_coeff @angle:sh-c1-sh harmonic 54.627 180.000 # Guess 0
+ angle_coeff @angle:s-c1-s harmonic 57.244 180.000 # Guess 0
+ angle_coeff @angle:ss-c1-ss harmonic 54.310 180.000 # Guess 0
+ angle_coeff @angle:br-c2-br harmonic 68.999 115.060 # SOURCE3 1
+ angle_coeff @angle:br-c2-c2 harmonic 64.458 121.030 # SOURCE4_SOURCE5 18 0.8426
+ angle_coeff @angle:br-c2-c3 harmonic 64.834 115.320 # SOURCE4_SOURCE5 18 0.6855
+ angle_coeff @angle:br-c2-ce harmonic 64.279 121.530 # SOURCE4_SOURCE5 18 0.7036
+ angle_coeff @angle:br-c2-h4 harmonic 42.846 113.730 # SOURCE4_SOURCE5 17 0.5888
+ angle_coeff @angle:br-c2-ha harmonic 42.937 113.280 # SOURCE3 1
+ angle_coeff @angle:c1-c2-c1 harmonic 74.593 116.770 # SOURCE3 1
+ angle_coeff @angle:c1-c2-c2 harmonic 72.319 121.620 # SOURCE3 1
+ angle_coeff @angle:c1-c2-c3 harmonic 66.250 124.900 # SOURCE4_SOURCE5 44 0.7045
+ angle_coeff @angle:c1-c2-f harmonic 90.501 124.900 # SOURCE2 1
+ angle_coeff @angle:c1-c2-ha harmonic 51.141 120.420 # SOURCE3_SOURCE5 30 0.4602
+ angle_coeff @angle:c2-c2-c2 harmonic 71.539 121.810 # SOURCE3 10 0.3843
+ angle_coeff @angle:c2-c2-c3 harmonic 66.132 123.630 # SOURCE3_SOURCE5 4623 2.2803
+ angle_coeff @angle:c2-c2-ca harmonic 71.595 117.000 # SOURCE3 1
+ angle_coeff @angle:c2-c2-cc harmonic 72.240 117.210 # SOURCE3 2 0.3418
+ angle_coeff @angle:c2-c2-cd harmonic 72.240 117.210 # SOURCE3 2
+ angle_coeff @angle:c2-c2-cl harmonic 72.331 123.110 # SOURCE4_SOURCE5 103 1.0574
+ angle_coeff @angle:c2-c2-cx harmonic 66.489 124.950 # SOURCE4_SOURCE5 51 1.8521
+ angle_coeff @angle:c2-c2-cy harmonic 67.939 117.180 # SOURCE2_SOURCE5 11 1.7549
+ angle_coeff @angle:c2-c2-f harmonic 90.338 122.870 # SOURCE4_SOURCE5 37 0.6494
+ angle_coeff @angle:c2-c2-h4 harmonic 49.914 122.670 # SOURCE4_SOURCE5 266 1.3387
+ angle_coeff @angle:c2-c2-ha harmonic 50.363 120.430 # SOURCE3_SOURCE5 3764 1.3300
+ angle_coeff @angle:c2-c2-hc harmonic 50.527 119.700 # SOURCE3 1
+ angle_coeff @angle:c2-c2-hx harmonic 49.204 126.450 # SOURCE3 3 0.0219
+ angle_coeff @angle:c2-c2-i harmonic 59.321 121.030 # SOURCE3 2
+ angle_coeff @angle:c2-c2-n1 harmonic 90.093 122.980 # HF/6-31G* 1
+ angle_coeff @angle:c2-c2-n2 harmonic 89.778 126.010 # SOURCE3 1
+ angle_coeff @angle:c2-c2-n3 harmonic 88.404 124.550 # SOURCE3 1
+ angle_coeff @angle:c2-c2-n4 harmonic 83.421 121.520 # SOURCE3 5 1.2656
+ angle_coeff @angle:c2-c2-n harmonic 86.693 123.670 # SOURCE4_SOURCE5 48 1.8326
+ angle_coeff @angle:c2-c2-na harmonic 87.232 121.940 # SOURCE3_SOURCE5 35 5.4059
+ angle_coeff @angle:c2-c2-nh harmonic 86.653 124.990 # SOURCE3 7 0.9929
+ angle_coeff @angle:c2-c2-no harmonic 85.060 123.460 # SOURCE4_SOURCE5 26 1.6311
+ angle_coeff @angle:c2-c2-o harmonic 89.793 130.890 # SOURCE3 2 0.0201
+ angle_coeff @angle:c2-c2-oh harmonic 89.312 122.170 # SOURCE4_SOURCE5 18 1.1206
+ angle_coeff @angle:c2-c2-os harmonic 88.706 121.870 # SOURCE4_SOURCE5 114 1.6810
+ angle_coeff @angle:c2-c2-p2 harmonic 88.516 115.100 # SOURCE3 1
+ angle_coeff @angle:c2-c2-p3 harmonic 78.573 124.830 # SOURCE3 5 2.1222
+ angle_coeff @angle:c2-c2-p4 harmonic 80.685 119.760 # SOURCE3 1
+ angle_coeff @angle:c2-c2-p5 harmonic 77.141 125.970 # SOURCE3 1
+ angle_coeff @angle:c2-c2-s4 harmonic 64.747 119.840 # SOURCE3 1
+ angle_coeff @angle:c2-c2-s6 harmonic 64.702 120.010 # SOURCE3 1
+ angle_coeff @angle:c2-c2-s harmonic 63.092 129.370 # SOURCE3 2
+ angle_coeff @angle:c2-c2-sh harmonic 62.559 125.700 # SOURCE3 3 1.3390
+ angle_coeff @angle:c2-c2-ss harmonic 64.815 122.350 # SOURCE4_SOURCE5 54 2.2017
+ angle_coeff @angle:c3-c2-c3 harmonic 64.898 115.650 # SOURCE3_SOURCE5 1743 1.5647
+ angle_coeff @angle:c3-c2-cc harmonic 65.283 125.190 # CORR_SOURCE5 50 1.5929
+ angle_coeff @angle:c3-c2-cd harmonic 65.283 125.190 # CORR_SOURCE5 50 1.5929
+ angle_coeff @angle:c3-c2-ce harmonic 66.056 123.150 # CORR_SOURCE5 2644 2.0746
+ angle_coeff @angle:c3-c2-cf harmonic 66.056 123.150 # CORR_SOURCE5 2644 2.0746
+ angle_coeff @angle:c3-c2-h4 harmonic 45.760 119.020 # SOURCE4_SOURCE5 63 1.6077
+ angle_coeff @angle:c3-c2-ha harmonic 46.411 115.680 # SOURCE3_SOURCE5 3991 1.1961
+ angle_coeff @angle:c3-c2-hc harmonic 45.572 120.000 # SOURCE3 1
+ angle_coeff @angle:c3-c2-n2 harmonic 83.960 123.430 # SOURCE4_SOURCE5 388 2.3609
+ angle_coeff @angle:c3-c2-n harmonic 84.414 114.800 # SOURCE4 12 1.8112
+ angle_coeff @angle:c3-c2-na harmonic 83.495 117.200 # SOURCE3_SOURCE5 5 0.8937
+ angle_coeff @angle:c3-c2-ne harmonic 84.706 120.710 # SOURCE3_SOURCE5 11 0.9157
+ angle_coeff @angle:c3-c2-nf harmonic 84.706 120.710 # SOURCE3_SOURCE5 7 1.3134
+ angle_coeff @angle:c3-c2-nh harmonic 84.195 116.210 # SOURCE3_SOURCE5 339 2.4814
+ angle_coeff @angle:c3-c2-o harmonic 85.206 122.820 # SOURCE4_SOURCE5 12 1.1220
+ angle_coeff @angle:c3-c2-oh harmonic 85.711 115.160 # SOURCE4_SOURCE5 90 2.0675
+ angle_coeff @angle:c3-c2-os harmonic 86.117 112.800 # SOURCE4_SOURCE5 148 2.4217
+ angle_coeff @angle:c3-c2-p2 harmonic 82.609 122.740 # SOURCE3 2
+ angle_coeff @angle:c3-c2-s harmonic 64.740 115.440 # SOURCE3 2 0.0115
+ angle_coeff @angle:c3-c2-ss harmonic 63.539 119.660 # SOURCE4_SOURCE5 137 2.1299
+ angle_coeff @angle:ca-c2-ca harmonic 70.080 117.880 # SOURCE3 1
+ angle_coeff @angle:ca-c2-hc harmonic 48.375 123.300 # SOURCE3 1
+ angle_coeff @angle:c-c2-c2 harmonic 69.891 120.700 # SOURCE3 1
+ angle_coeff @angle:c-c2-c3 harmonic 65.889 119.700 # SOURCE3 1
+ angle_coeff @angle:c-c2-c harmonic 68.722 118.880 # SOURCE3 1
+ angle_coeff @angle:cc-c2-h4 harmonic 49.786 119.850 # SOURCE4_SOURCE5 23 0.5829
+ angle_coeff @angle:cc-c2-ha harmonic 50.004 118.750 # SOURCE3_SOURCE5 72 1.1667
+ angle_coeff @angle:cc-c2-nh harmonic 86.562 123.120 # SOURCE4_SOURCE5 27 1.0384
+ angle_coeff @angle:cc-c2-o harmonic 91.352 123.590 # SOURCE4_SOURCE5 12 0.0560
+ angle_coeff @angle:cd-c2-ha harmonic 50.004 118.750 # SOURCE3_SOURCE5 72 1.1667
+ angle_coeff @angle:ce-c2-cl harmonic 72.107 123.470 # SOURCE4_SOURCE5 41 0.8440
+ angle_coeff @angle:ce-c2-h4 harmonic 49.654 122.310 # SOURCE4_SOURCE5 220 1.5462
+ angle_coeff @angle:ce-c2-ha harmonic 50.024 120.450 # SOURCE3_SOURCE5 2139 1.1520
+ angle_coeff @angle:ce-c2-na harmonic 86.108 124.170 # SOURCE4_SOURCE5 12 1.9766
+ angle_coeff @angle:ce-c2-nh harmonic 87.822 120.710 # SOURCE4_SOURCE5 243 2.3407
+ angle_coeff @angle:ce-c2-no harmonic 86.097 119.650 # SOURCE4_SOURCE5 10 0.9817
+ angle_coeff @angle:ce-c2-o harmonic 91.992 123.370 # SOURCE4_SOURCE5 14 0.7592
+ angle_coeff @angle:ce-c2-oh harmonic 88.571 123.130 # SOURCE4_SOURCE5 104 1.7734
+ angle_coeff @angle:ce-c2-os harmonic 87.995 122.800 # SOURCE4_SOURCE5 149 2.3406
+ angle_coeff @angle:cf-c2-ha harmonic 50.024 120.450 # SOURCE3_SOURCE5 2017 1.1895
+ angle_coeff @angle:c-c2-ha harmonic 48.160 121.330 # SOURCE3 4 0.2462
+ angle_coeff @angle:c-c2-hc harmonic 48.494 119.700 # SOURCE3 1
+ angle_coeff @angle:cl-c2-cl harmonic 82.957 114.340 # SOURCE4_SOURCE5 29 0.6417
+ angle_coeff @angle:cl-c2-h4 harmonic 49.503 113.540 # SOURCE4_SOURCE5 33 0.7337
+ angle_coeff @angle:cl-c2-ha harmonic 49.579 113.200 # SOURCE3 1
+ angle_coeff @angle:cx-c2-ha harmonic 47.006 116.150 # SOURCE4_SOURCE5 64 0.8729
+ angle_coeff @angle:f-c2-f harmonic 120.199 111.640 # SOURCE2_SOURCE5 12 0.8567
+ angle_coeff @angle:f-c2-ha harmonic 66.780 110.000 # SOURCE2 1
+ angle_coeff @angle:h4-c2-n2 harmonic 64.810 120.990 # SOURCE4_SOURCE5 77 1.9305
+ angle_coeff @angle:h4-c2-n harmonic 62.621 113.440 # SOURCE4_SOURCE5 78 1.0580
+ angle_coeff @angle:h4-c2-na harmonic 62.675 112.970 # SOURCE4_SOURCE5 27 0.6876
+ angle_coeff @angle:h4-c2-ne harmonic 64.858 119.510 # SOURCE4_SOURCE5 52 1.6395
+ angle_coeff @angle:h4-c2-nh harmonic 62.613 115.080 # SOURCE4_SOURCE5 109 1.1974
+ angle_coeff @angle:h4-c2-no harmonic 60.883 113.380 # SOURCE4_SOURCE5 20 0.1373
+ angle_coeff @angle:h4-c2-os harmonic 63.989 113.730 # SOURCE3_SOURCE5 89 1.3113
+ angle_coeff @angle:h4-c2-ss harmonic 43.595 116.670 # SOURCE3_SOURCE5 49 1.4612
+ angle_coeff @angle:h5-c2-n2 harmonic 64.543 121.700 # SOURCE4_SOURCE5 71 2.1538
+ angle_coeff @angle:h5-c2-na harmonic 59.208 126.390 # SOURCE3 4 0.3299
+ angle_coeff @angle:h5-c2-ne harmonic 64.691 119.850 # SOURCE4_SOURCE5 44 1.3576
+ angle_coeff @angle:h5-c2-nh harmonic 62.882 113.910 # SOURCE4_SOURCE5 119 0.8516
+ angle_coeff @angle:ha-c2-ha harmonic 37.684 116.900 # SOURCE3_SOURCE5 1456 0.6313
+ angle_coeff @angle:ha-c2-n1 harmonic 63.987 120.760 # SOURCE3 8 0.6632
+ angle_coeff @angle:ha-c2-n2 harmonic 64.911 120.540 # SOURCE3 92 1.4571
+ angle_coeff @angle:ha-c2-n3 harmonic 64.744 113.540 # SOURCE3 1
+ angle_coeff @angle:ha-c2-n harmonic 62.620 113.400 # SOURCE3 4 1.2182
+ angle_coeff @angle:ha-c2-na harmonic 62.816 112.420 # SOURCE3 8 0.6507
+ angle_coeff @angle:ha-c2-ne harmonic 64.391 121.180 # SOURCE3 68 0.6824
+ angle_coeff @angle:ha-c2-nf harmonic 64.391 121.180 # SOURCE3 68
+ angle_coeff @angle:ha-c2-nh harmonic 62.169 116.680 # SOURCE3 13 2.5734
+ angle_coeff @angle:ha-c2-no harmonic 61.209 112.140 # SOURCE3 2 0.0264
+ angle_coeff @angle:ha-c2-o harmonic 67.875 117.230 # SOURCE3 2 0.0201
+ angle_coeff @angle:ha-c2-oh harmonic 64.058 116.180 # SOURCE3 2
+ angle_coeff @angle:ha-c2-os harmonic 64.269 112.690 # SOURCE3 13 2.5851
+ angle_coeff @angle:ha-c2-p2 harmonic 57.111 121.480 # SOURCE3 122 0.4329
+ angle_coeff @angle:ha-c2-p3 harmonic 53.276 114.310 # SOURCE3 3
+ angle_coeff @angle:ha-c2-p4 harmonic 52.849 117.860 # SOURCE3 1
+ angle_coeff @angle:ha-c2-p5 harmonic 51.984 116.000 # SOURCE3_SOURCE5 6 0.1220
+ angle_coeff @angle:ha-c2-pe harmonic 56.443 121.400 # SOURCE3_SOURCE5 119 0.8904
+ angle_coeff @angle:ha-c2-pf harmonic 56.443 121.400 # SOURCE3_SOURCE5 15 1.6416
+ angle_coeff @angle:ha-c2-s2 harmonic 46.632 118.740 # SOURCE3 2
+ angle_coeff @angle:ha-c2-s4 harmonic 43.223 115.300 # SOURCE3 2
+ angle_coeff @angle:ha-c2-s harmonic 43.832 115.700 # SOURCE3 2
+ angle_coeff @angle:ha-c2-s6 harmonic 42.982 116.600 # SOURCE3 2
+ angle_coeff @angle:ha-c2-sh harmonic 43.327 111.740 # SOURCE3 1
+ angle_coeff @angle:ha-c2-ss harmonic 43.588 116.720 # SOURCE3 7 2.7543
+ angle_coeff @angle:hc-c2-hc harmonic 37.394 118.920 # SOURCE3 1
+ angle_coeff @angle:hc-c2-n2 harmonic 64.965 120.400 # SOURCE3 1
+ angle_coeff @angle:hc-c2-n harmonic 62.454 114.040 # SOURCE3 1
+ angle_coeff @angle:hc-c2-na harmonic 61.038 119.100 # SOURCE3 1
+ angle_coeff @angle:hc-c2-nh harmonic 63.084 113.360 # SOURCE3 1
+ angle_coeff @angle:hc-c2-no harmonic 61.222 112.120 # SOURCE3 1
+ angle_coeff @angle:hc-c2-oh harmonic 64.060 116.220 # SOURCE3 1
+ angle_coeff @angle:hc-c2-os harmonic 63.327 116.110 # SOURCE3 1
+ angle_coeff @angle:hc-c2-p3 harmonic 52.613 117.190 # SOURCE3 1
+ angle_coeff @angle:hc-c2-p5 harmonic 51.195 119.580 # SOURCE3 1
+ angle_coeff @angle:hc-c2-s4 harmonic 43.068 116.120 # SOURCE3 1
+ angle_coeff @angle:hc-c2-s6 harmonic 43.193 115.450 # SOURCE3 1
+ angle_coeff @angle:hc-c2-sh harmonic 42.589 115.630 # SOURCE3 1
+ angle_coeff @angle:hc-c2-ss harmonic 43.793 115.620 # SOURCE3 1
+ angle_coeff @angle:hx-c2-n4 harmonic 58.717 113.030 # SOURCE3 3 0.3873
+ angle_coeff @angle:i-c2-i harmonic 66.122 117.940 # SOURCE3 1
+ angle_coeff @angle:n1-c2-n1 harmonic 113.528 124.150 # HF/6-31G* 1
+ angle_coeff @angle:n2-c2-n2 harmonic 120.816 113.820 # SOURCE3 1
+ angle_coeff @angle:n2-c2-n4 harmonic 109.745 112.970 # SOURCE4_SOURCE5 13 0.4034
+ angle_coeff @angle:n2-c2-na harmonic 110.312 123.620 # SOURCE3 1
+ angle_coeff @angle:n2-c2-nh harmonic 110.708 124.270 # SOURCE3 12 2.4114
+ angle_coeff @angle:n2-c2-oh harmonic 114.021 122.080 # SOURCE3 1
+ angle_coeff @angle:n2-c2-os harmonic 114.100 119.780 # SOURCE4_SOURCE5 55 1.3881
+ angle_coeff @angle:n2-c2-ss harmonic 79.299 129.770 # SOURCE3 1
+ angle_coeff @angle:n3-c2-n3 harmonic 113.269 118.470 # SOURCE3 1
+ angle_coeff @angle:n4-c2-n4 harmonic 102.331 113.930 # SOURCE3 1
+ angle_coeff @angle:n4-c2-ss harmonic 80.666 116.270 # SOURCE4_SOURCE5 14 2.4226
+ angle_coeff @angle:na-c2-na harmonic 112.735 109.330 # SOURCE3 3 3.0187
+ angle_coeff @angle:ne-c2-nh harmonic 110.728 123.460 # CORR_SOURCE5 241 2.3941
+ angle_coeff @angle:ne-c2-os harmonic 114.213 118.760 # SOURCE4 5 0.3382
+ angle_coeff @angle:ne-c2-ss harmonic 82.205 120.510 # SOURCE4_SOURCE5 32 2.1160
+ angle_coeff @angle:nf-c2-nh harmonic 110.728 123.460 # CORR_SOURCE5 241 2.3941
+ angle_coeff @angle:nh-c2-nh harmonic 112.122 112.820 # SOURCE4_SOURCE5 689 1.9577
+ angle_coeff @angle:nh-c2-oh harmonic 111.944 117.110 # SOURCE4_SOURCE5 15 0.8639
+ angle_coeff @angle:nh-c2-os harmonic 112.490 114.300 # SOURCE4_SOURCE5 50 1.3395
+ angle_coeff @angle:nh-c2-ss harmonic 84.343 111.550 # SOURCE4 37 1.1778
+ angle_coeff @angle:n-c2-n2 harmonic 110.772 122.820 # SOURCE3_SOURCE5 46 2.2661
+ angle_coeff @angle:n-c2-n harmonic 110.943 113.230 # SOURCE3 1
+ angle_coeff @angle:n-c2-na harmonic 114.893 105.420 # SOURCE3 1
+ angle_coeff @angle:n-c2-ne harmonic 109.323 125.340 # SOURCE4_SOURCE5 25 1.6082
+ angle_coeff @angle:n-c2-nh harmonic 113.384 109.350 # SOURCE4_SOURCE5 61 1.6924
+ angle_coeff @angle:no-c2-no harmonic 106.896 113.900 # SOURCE3 1
+ angle_coeff @angle:n-c2-ss harmonic 84.310 111.190 # SOURCE4_SOURCE5 24 0.6195
+ angle_coeff @angle:oh-c2-oh harmonic 115.431 114.330 # SOURCE3 1
+ angle_coeff @angle:o-c2-o harmonic 122.282 121.690 # SOURCE3 1
+ angle_coeff @angle:o-c2-oh harmonic 116.614 121.230 # SOURCE4_SOURCE5 12 0.0958
+ angle_coeff @angle:o-c2-s harmonic 80.412 127.680 # SOURCE3 2 0.0547
+ angle_coeff @angle:os-c2-os harmonic 113.284 115.050 # SOURCE3_SOURCE5 6 1.2203
+ angle_coeff @angle:p2-c2-p2 harmonic 106.670 129.800 # SOURCE3 1
+ angle_coeff @angle:p3-c2-p3 harmonic 102.865 115.540 # SOURCE3 1
+ angle_coeff @angle:p5-c2-p5 harmonic 98.628 121.850 # SOURCE3 1
+ angle_coeff @angle:s4-c2-s4 harmonic 63.778 120.320 # SOURCE3 1
+ angle_coeff @angle:s4-c2-s6 harmonic 63.877 119.950 # SOURCE3 1
+ angle_coeff @angle:s6-c2-s6 harmonic 63.871 119.970 # SOURCE3 1
+ angle_coeff @angle:sh-c2-sh harmonic 65.736 110.480 # SOURCE3 1
+ angle_coeff @angle:sh-c2-ss harmonic 64.466 117.820 # SOURCE3 1
+ angle_coeff @angle:s-c2-s harmonic 64.374 121.670 # SOURCE3 1
+ angle_coeff @angle:ss-c2-ss harmonic 65.740 116.400 # SOURCE3_SOURCE5 22 2.3993
+ angle_coeff @angle:br-c3-br harmonic 67.612 109.740 # SOURCE4_SOURCE5 24 0.9971
+ angle_coeff @angle:br-c3-c1 harmonic 63.834 111.800 # SOURCE2 3 0.2160
+ angle_coeff @angle:br-c3-c3 harmonic 63.860 110.010 # SOURCE3_SOURCE5 216 1.1568
+ angle_coeff @angle:br-c3-c harmonic 64.284 108.920 # SOURCE4_SOURCE5 35 2.3703
+ angle_coeff @angle:br-c3-h1 harmonic 42.433 105.070 # SOURCE3_SOURCE5 175 0.8275
+ angle_coeff @angle:br-c3-h2 harmonic 42.082 106.800 # SOURCE4_SOURCE5 25 0.8044
+ angle_coeff @angle:br-c3-hc harmonic 42.147 106.500 # SOURCE3 1
+ angle_coeff @angle:c1-c3-c1 harmonic 68.433 110.110 # SOURCE2_SOURCE5 11 0.3454
+ angle_coeff @angle:c1-c3-c2 harmonic 67.184 110.920 # SOURCE4_SOURCE5 35 0.5903
+ angle_coeff @angle:c1-c3-c3 harmonic 66.276 111.710 # SOURCE4_SOURCE5 624 1.1320
+ angle_coeff @angle:c1-c3-ca harmonic 67.047 110.890 # SOURCE4_SOURCE5 78 1.1306
+ angle_coeff @angle:c1-c3-cc harmonic 66.403 114.190 # CORR_SOURCE5 15 0.1283
+ angle_coeff @angle:c1-c3-cd harmonic 66.403 114.190 # CORR_SOURCE5 15 0.1283
+ angle_coeff @angle:c1-c3-cl harmonic 72.363 110.630 # SOURCE2 3 1.2257
+ angle_coeff @angle:c1-c3-h1 harmonic 48.917 109.240 # SOURCE4_SOURCE5 436 0.5758
+ angle_coeff @angle:c1-c3-hc harmonic 48.879 109.410 # SOURCE3_SOURCE5 495 0.5104
+ angle_coeff @angle:c1-c3-hx harmonic 48.339 112.040 # SOURCE4_SOURCE5 52 0.3815
+ angle_coeff @angle:c1-c3-n3 harmonic 84.763 112.730 # SOURCE4_SOURCE5 99 0.7675
+ angle_coeff @angle:c1-c3-n4 harmonic 83.658 112.060 # SOURCE4_SOURCE5 25 0.5395
+ angle_coeff @angle:c1-c3-n harmonic 84.975 112.380 # SOURCE4_SOURCE5 55 0.9540
+ angle_coeff @angle:c1-c3-nh harmonic 84.843 112.570 # SOURCE4_SOURCE5 21 0.9525
+ angle_coeff @angle:c1-c3-oh harmonic 87.220 109.440 # SOURCE4_SOURCE5 127 0.9878
+ angle_coeff @angle:c1-c3-os harmonic 87.159 109.000 # SOURCE4_SOURCE5 87 0.9531
+ angle_coeff @angle:c2-c3-c2 harmonic 65.947 112.000 # SOURCE4_SOURCE5 453 0.8153
+ angle_coeff @angle:c2-c3-c3 harmonic 65.459 111.560 # SOURCE4_SOURCE5 9345 1.7373
+ angle_coeff @angle:c2-c3-ca harmonic 65.670 112.490 # SOURCE4_SOURCE5 475 1.6791
+ angle_coeff @angle:c2-c3-cc harmonic 66.148 111.910 # CORR_SOURCE5 65 1.7402
+ angle_coeff @angle:c2-c3-cd harmonic 66.148 111.910 # CORR_SOURCE5 65 1.7402
+ angle_coeff @angle:c2-c3-ce harmonic 65.863 111.810 # CORR_SOURCE5 85 1.8411
+ angle_coeff @angle:c2-c3-cf harmonic 65.867 111.810 # CORR_SOURCE5 85 1.8411
+ angle_coeff @angle:c2-c3-cl harmonic 71.864 110.510 # SOURCE4_SOURCE5 60 1.4762
+ angle_coeff @angle:c2-c3-cx harmonic 65.673 112.270 # SOURCE4_SOURCE5 76 1.2985
+ angle_coeff @angle:c2-c3-cy harmonic 68.713 101.630 # SOURCE4_SOURCE5 164 1.0542
+ angle_coeff @angle:c2-c3-f harmonic 88.392 110.760 # SOURCE4_SOURCE5 69 0.5776
+ angle_coeff @angle:c2-c3-h1 harmonic 47.561 109.960 # SOURCE3_SOURCE5 2169 0.9645
+ angle_coeff @angle:c2-c3-h2 harmonic 47.195 111.690 # SOURCE4_SOURCE5 49 0.9061
+ angle_coeff @angle:c2-c3-hc harmonic 47.475 110.360 # SOURCE3_SOURCE5 11033 0.8531
+ angle_coeff @angle:c2-c3-hx harmonic 47.293 111.340 # SOURCE4_SOURCE5 56 0.8089
+ angle_coeff @angle:c2-c3-n2 harmonic 85.005 108.720 # SOURCE4_SOURCE5 36 1.3485
+ angle_coeff @angle:c2-c3-n3 harmonic 84.006 111.420 # SOURCE4_SOURCE5 447 1.5436
+ angle_coeff @angle:c2-c3-n harmonic 84.129 111.290 # SOURCE4_SOURCE5 180 1.8899
+ angle_coeff @angle:c2-c3-na harmonic 83.365 113.270 # SOURCE4_SOURCE5 78 1.2929
+ angle_coeff @angle:c2-c3-nh harmonic 84.408 110.410 # SOURCE4_SOURCE5 134 1.7670
+ angle_coeff @angle:c2-c3-oh harmonic 85.495 110.350 # SOURCE4_SOURCE5 793 1.4429
+ angle_coeff @angle:c2-c3-os harmonic 85.982 108.560 # SOURCE4_SOURCE5 763 1.7474
+ angle_coeff @angle:c2-c3-s4 harmonic 63.867 109.890 # SOURCE4_SOURCE5 19 0.8365
+ angle_coeff @angle:c2-c3-ss harmonic 65.117 104.970 # SOURCE3 2 2.2248
+ angle_coeff @angle:c3-c3-c3 harmonic 64.888 111.510 # SOURCE3_SOURCE5 61999 1.8007
+ angle_coeff @angle:c3-c3-ca harmonic 65.183 112.070 # SOURCE4_SOURCE5 11982 1.5875
+ angle_coeff @angle:c3-c3-cc harmonic 65.515 111.930 # CORR_SOURCE5 2280 1.5614
+ angle_coeff @angle:c3-c3-cd harmonic 65.515 111.930 # CORR_SOURCE5 2280 1.5614
+ angle_coeff @angle:c3-c3-ce harmonic 65.514 110.920 # CORR_SOURCE5 1159 1.8552
+ angle_coeff @angle:c3-c3-cf harmonic 65.518 110.920 # CORR_SOURCE5 1159 1.8552
+ angle_coeff @angle:c3-c3-cl harmonic 71.515 110.410 # SOURCE3_SOURCE5 824 0.9824
+ angle_coeff @angle:c3-c3-cx harmonic 65.198 111.820 # SOURCE4 179 2.4814
+ angle_coeff @angle:c3-c3-cy harmonic 64.751 112.390 # SOURCE3_SOURCE5 322 1.3623
+ angle_coeff @angle:c3-c3-f harmonic 87.947 109.240 # SOURCE3_SOURCE5 785 1.1106
+ angle_coeff @angle:c3-c3-h1 harmonic 46.868 109.560 # SOURCE3_SOURCE5 55294 0.8125
+ angle_coeff @angle:c3-c3-h2 harmonic 46.730 110.220 # SOURCE3_SOURCE5 1083 0.9457
+ angle_coeff @angle:c3-c3-hc harmonic 46.816 109.800 # SOURCE3_SOURCE5 179054 0.7972
+ angle_coeff @angle:c3-c3-hx harmonic 46.677 110.560 # SOURCE3_SOURCE5 1758 0.9658
+ angle_coeff @angle:c3-c3-i harmonic 60.771 111.150 # SOURCE3_SOURCE5 48 1.3033
+ angle_coeff @angle:c3-c3-n1 harmonic 84.875 108.980 # SOURCE4_SOURCE5 20 0.8416
+ angle_coeff @angle:c3-c3-n2 harmonic 84.123 108.800 # SOURCE3_SOURCE5 665 2.1214
+ angle_coeff @angle:c3-c3-n3 harmonic 83.305 111.040 # SOURCE3_SOURCE5 12086 1.5519
+ angle_coeff @angle:c3-c3-n4 harmonic 80.976 114.210 # SOURCE4_SOURCE5 1537 2.4293
+ angle_coeff @angle:c3-c3-n harmonic 83.161 111.610 # SOURCE3_SOURCE5 3543 1.6672
+ angle_coeff @angle:c3-c3-na harmonic 82.668 112.880 # SOURCE4_SOURCE5 1677 1.4742
+ angle_coeff @angle:c3-c3-nh harmonic 83.541 110.460 # SOURCE4_SOURCE5 3983 1.4189
+ angle_coeff @angle:c3-c3-no harmonic 82.142 109.410 # SOURCE4_SOURCE5 111 1.3831
+ angle_coeff @angle:c3-c3-o harmonic 85.929 113.010 # SOURCE4_SOURCE5 31 1.2728
+ angle_coeff @angle:c3-c3-oh harmonic 84.642 110.190 # SOURCE3_SOURCE5 10188 1.4761
+ angle_coeff @angle:c3-c3-os harmonic 85.306 107.970 # SOURCE3_SOURCE5 11384 1.3754
+ angle_coeff @angle:c3-c3-p3 harmonic 79.425 113.360 # SOURCE4_SOURCE5 47 0.9033
+ angle_coeff @angle:c3-c3-p5 harmonic 80.490 112.020 # SOURCE4_SOURCE5 346 1.5599
+ angle_coeff @angle:c3-c3-s4 harmonic 63.481 110.120 # SOURCE4_SOURCE5 117 0.9869
+ angle_coeff @angle:c3-c3-s6 harmonic 64.024 110.220 # SOURCE4_SOURCE5 420 1.6420
+ angle_coeff @angle:c3-c3-sh harmonic 62.313 113.130 # SOURCE4_SOURCE5 226 1.3868
+ angle_coeff @angle:c3-c3-ss harmonic 63.222 110.270 # SOURCE3_SOURCE5 1315 1.5441
+ angle_coeff @angle:c3-c3-sy harmonic 64.081 109.920 # SOURCE4_SOURCE5 62 0.8825
+ angle_coeff @angle:ca-c3-ca harmonic 65.611 112.240 # SOURCE4_SOURCE5 1062 1.7394
+ angle_coeff @angle:ca-c3-cc harmonic 65.728 112.880 # CORR_SOURCE5 146 1.4369
+ angle_coeff @angle:ca-c3-cd harmonic 65.728 112.880 # CORR_SOURCE5 146 1.4369
+ angle_coeff @angle:ca-c3-ce harmonic 65.614 112.210 # SOURCE4_SOURCE5 144 1.2359
+ angle_coeff @angle:ca-c3-cl harmonic 71.631 110.980 # SOURCE4_SOURCE5 62 0.7657
+ angle_coeff @angle:ca-c3-cx harmonic 65.472 112.510 # SOURCE4_SOURCE5 24 2.0281
+ angle_coeff @angle:ca-c3-f harmonic 87.765 111.770 # SOURCE4_SOURCE5 1080 0.3344
+ angle_coeff @angle:ca-c3-h1 harmonic 47.477 109.560 # SOURCE3_SOURCE5 3349 0.8812
+ angle_coeff @angle:ca-c3-h2 harmonic 47.451 109.700 # SOURCE4_SOURCE5 86 1.1507
+ angle_coeff @angle:ca-c3-hc harmonic 47.281 110.470 # SOURCE3_SOURCE5 13973 0.8325
+ angle_coeff @angle:ca-c3-hx harmonic 47.099 111.450 # SOURCE4_SOURCE5 113 0.5046
+ angle_coeff @angle:ca-c3-n2 harmonic 83.424 112.390 # SOURCE4_SOURCE5 58 1.2061
+ angle_coeff @angle:ca-c3-n3 harmonic 83.546 112.160 # SOURCE4_SOURCE5 1125 1.2435
+ angle_coeff @angle:ca-c3-n4 harmonic 81.721 113.800 # SOURCE4_SOURCE5 79 2.4049
+ angle_coeff @angle:ca-c3-n harmonic 83.537 112.380 # SOURCE4_SOURCE5 512 1.5411
+ angle_coeff @angle:ca-c3-na harmonic 83.330 112.870 # SOURCE4_SOURCE5 240 1.5673
+ angle_coeff @angle:ca-c3-nc harmonic 85.966 106.510 # SOURCE3 1
+ angle_coeff @angle:ca-c3-nd harmonic 85.966 106.510 # SOURCE3 1
+ angle_coeff @angle:ca-c3-nh harmonic 83.853 111.390 # SOURCE4_SOURCE5 349 0.9955
+ angle_coeff @angle:ca-c3-oh harmonic 85.192 110.620 # SOURCE4_SOURCE5 1007 1.2078
+ angle_coeff @angle:ca-c3-os harmonic 85.631 108.950 # SOURCE4_SOURCE5 1123 1.1238
+ angle_coeff @angle:ca-c3-p5 harmonic 80.237 113.600 # SOURCE4_SOURCE5 41 1.4171
+ angle_coeff @angle:ca-c3-s6 harmonic 63.909 111.540 # SOURCE4_SOURCE5 38 1.2112
+ angle_coeff @angle:ca-c3-ss harmonic 63.252 111.020 # SOURCE4_SOURCE5 226 1.6105
+ angle_coeff @angle:ca-c3-sx harmonic 63.255 110.780 # SOURCE4_SOURCE5 40 0.6145
+ angle_coeff @angle:c-c3-c1 harmonic 66.399 112.380 # SOURCE4_SOURCE5 32 1.1114
+ angle_coeff @angle:c-c3-c2 harmonic 65.824 111.330 # SOURCE4_SOURCE5 282 2.0882
+ angle_coeff @angle:c-c3-c3 harmonic 65.307 111.040 # SOURCE3_SOURCE5 8161 1.7693
+ angle_coeff @angle:c-c3-c harmonic 65.424 111.630 # SOURCE4_SOURCE5 409 2.2030
+ angle_coeff @angle:c-c3-ca harmonic 65.788 111.010 # SOURCE4_SOURCE5 1282 1.7239
+ angle_coeff @angle:c-c3-cc harmonic 65.455 113.170 # CORR_SOURCE5 164 1.3730
+ angle_coeff @angle:cc-c3-cc harmonic 66.183 112.390 # CORR_SOURCE5 14 0.8688
+ angle_coeff @angle:cc-c3-cd harmonic 66.037 112.890 # SOURCE3_SOURCE5 10 1.0674
+ angle_coeff @angle:cc-c3-cx harmonic 65.894 112.100 # SOURCE4_SOURCE5 12 1.5999
+ angle_coeff @angle:c-c3-cd harmonic 65.455 113.170 # CORR_SOURCE5 164 1.3730
+ angle_coeff @angle:c-c3-ce harmonic 65.523 111.890 # SOURCE4_SOURCE5 75 1.6968
+ angle_coeff @angle:cc-c3-f harmonic 88.472 111.310 # CORR_SOURCE5 105 0.4710
+ angle_coeff @angle:cc-c3-h1 harmonic 47.855 109.640 # SOURCE3_SOURCE5 1145 0.8896
+ angle_coeff @angle:cc-c3-hc harmonic 47.671 110.490 # SOURCE3_SOURCE5 6781 0.7714
+ angle_coeff @angle:cc-c3-hx harmonic 47.588 111.010 # SOURCE4_SOURCE5 19 0.7303
+ angle_coeff @angle:c-c3-cl harmonic 71.700 110.410 # SOURCE4_SOURCE5 146 1.5057
+ angle_coeff @angle:cc-c3-n2 harmonic 84.630 110.310 # SOURCE4_SOURCE5 32 0.5465
+ angle_coeff @angle:cc-c3-n3 harmonic 84.370 111.090 # CORR_SOURCE5 192 1.4026
+ angle_coeff @angle:cc-c3-n4 harmonic 81.467 115.580 # SOURCE4_SOURCE5 12 1.1723
+ angle_coeff @angle:cc-c3-n harmonic 84.192 111.760 # CORR_SOURCE5 51 1.5321
+ angle_coeff @angle:cc-c3-na harmonic 83.647 113.150 # SOURCE4_SOURCE5 18 0.7152
+ angle_coeff @angle:cc-c3-nc harmonic 86.190 107.040 # SOURCE3 2
+ angle_coeff @angle:cc-c3-nh harmonic 83.918 112.340 # CORR_SOURCE5 25 1.8212
+ angle_coeff @angle:cc-c3-oh harmonic 85.441 111.160 # CORR_SOURCE5 187 1.3741
+ angle_coeff @angle:cc-c3-os harmonic 86.104 108.900 # CORR_SOURCE5 213 1.1488
+ angle_coeff @angle:cc-c3-p5 harmonic 79.513 116.230 # SOURCE4_SOURCE5 12 0.7766
+ angle_coeff @angle:cc-c3-sh harmonic 62.454 114.020 # SOURCE3 1
+ angle_coeff @angle:cc-c3-ss harmonic 63.363 111.160 # CORR_SOURCE5 65 0.8483
+ angle_coeff @angle:c-c3-cx harmonic 65.687 111.150 # SOURCE4_SOURCE5 48 1.8520
+ angle_coeff @angle:cd-c3-cd harmonic 66.183 112.390 # CORR_SOURCE5 14 0.8688
+ angle_coeff @angle:cd-c3-f harmonic 88.472 111.310 # CORR_SOURCE5 105 0.4710
+ angle_coeff @angle:cd-c3-h1 harmonic 47.855 109.640 # SOURCE3_SOURCE5 1145 0.8896
+ angle_coeff @angle:cd-c3-hc harmonic 47.671 110.490 # SOURCE3_SOURCE5 6781 0.7714
+ angle_coeff @angle:cd-c3-n3 harmonic 84.370 111.090 # CORR_SOURCE5 192 1.4026
+ angle_coeff @angle:cd-c3-n harmonic 84.192 111.760 # CORR_SOURCE5 51 1.5321
+ angle_coeff @angle:cd-c3-nd harmonic 86.190 107.040 # SOURCE3 2
+ angle_coeff @angle:cd-c3-nh harmonic 83.918 112.340 # CORR_SOURCE5 25 1.8212
+ angle_coeff @angle:cd-c3-oh harmonic 85.441 111.160 # CORR_SOURCE5 187 1.3741
+ angle_coeff @angle:cd-c3-os harmonic 86.104 108.900 # CORR_SOURCE5 213 1.1488
+ angle_coeff @angle:cd-c3-sh harmonic 62.454 114.020 # SOURCE3 1
+ angle_coeff @angle:cd-c3-ss harmonic 63.363 111.160 # CORR_SOURCE5 65 0.8483
+ angle_coeff @angle:ce-c3-ce harmonic 65.825 111.470 # SOURCE4_SOURCE5 53 0.5207
+ angle_coeff @angle:ce-c3-cy harmonic 68.161 102.860 # CORR_SOURCE5 72 0.2321
+ angle_coeff @angle:ce-c3-h1 harmonic 47.473 109.540 # CORR_SOURCE5 252 0.8257
+ angle_coeff @angle:ce-c3-hc harmonic 47.247 110.590 # SOURCE3_SOURCE5 2438 0.7216
+ angle_coeff @angle:ce-c3-n3 harmonic 83.687 111.760 # CORR_SOURCE5 83 0.9878
+ angle_coeff @angle:ce-c3-n harmonic 84.343 110.220 # SOURCE4_SOURCE5 16 1.1101
+ angle_coeff @angle:ce-c3-oh harmonic 84.964 111.190 # SOURCE4_SOURCE5 74 1.5577
+ angle_coeff @angle:ce-c3-os harmonic 85.406 109.500 # SOURCE4_SOURCE5 71 1.9041
+ angle_coeff @angle:ce-c3-ss harmonic 63.335 110.720 # SOURCE4_SOURCE5 19 1.8179
+ angle_coeff @angle:c-c3-f harmonic 88.148 110.000 # SOURCE4_SOURCE5 101 0.9951
+ angle_coeff @angle:cf-c3-cy harmonic 68.165 102.860 # CORR_SOURCE5 72 0.2321
+ angle_coeff @angle:cf-c3-h1 harmonic 47.479 109.540 # CORR_SOURCE5 252 0.8257
+ angle_coeff @angle:cf-c3-hc harmonic 47.253 110.590 # SOURCE3_SOURCE5 2411 0.7279
+ angle_coeff @angle:cf-c3-n3 harmonic 83.693 111.760 # CORR_SOURCE5 83 0.9878
+ angle_coeff @angle:c-c3-h1 harmonic 47.531 108.220 # SOURCE3_SOURCE5 3484 0.9857
+ angle_coeff @angle:c-c3-h2 harmonic 47.215 109.690 # SOURCE4_SOURCE5 100 1.0452
+ angle_coeff @angle:c-c3-hc harmonic 47.411 108.770 # SOURCE3_SOURCE5 11750 0.9577
+ angle_coeff @angle:c-c3-hx harmonic 47.419 108.850 # SOURCE4_SOURCE5 172 0.8753
+ angle_coeff @angle:cl-c3-cl harmonic 81.372 109.330 # SOURCE2_SOURCE5 325 0.5772
+ angle_coeff @angle:cl-c3-f harmonic 94.073 109.110 # SOURCE4_SOURCE5 57 0.3048
+ angle_coeff @angle:cl-c3-h1 harmonic 48.859 106.780 # SOURCE3_SOURCE5 860 0.4999
+ angle_coeff @angle:cl-c3-h2 harmonic 48.808 106.990 # SOURCE4_SOURCE5 147 0.6435
+ angle_coeff @angle:cl-c3-hc harmonic 48.661 107.650 # SOURCE2 2 2.2500
+ angle_coeff @angle:cl-c3-os harmonic 91.033 110.860 # SOURCE4_SOURCE5 26 1.1129
+ angle_coeff @angle:cl-c3-ss harmonic 71.130 112.530 # SOURCE4_SOURCE5 39 1.6937
+ angle_coeff @angle:c-c3-n2 harmonic 84.195 109.670 # SOURCE4_SOURCE5 157 1.3668
+ angle_coeff @angle:c-c3-n3 harmonic 83.673 111.140 # SOURCE4_SOURCE5 1652 1.6694
+ angle_coeff @angle:c-c3-n4 harmonic 82.611 110.730 # SOURCE4_SOURCE5 103 1.8311
+ angle_coeff @angle:c-c3-n harmonic 84.540 109.060 # SOURCE3_SOURCE5 905 1.7615
+ angle_coeff @angle:c-c3-na harmonic 83.584 111.500 # SOURCE4_SOURCE5 87 1.4027
+ angle_coeff @angle:c-c3-nh harmonic 84.373 109.350 # SOURCE4_SOURCE5 106 1.8043
+ angle_coeff @angle:c-c3-oh harmonic 85.627 108.790 # SOURCE4_SOURCE5 824 1.3178
+ angle_coeff @angle:c-c3-os harmonic 85.254 109.210 # SOURCE3_SOURCE5 429 1.7229
+ angle_coeff @angle:c-c3-p5 harmonic 81.107 110.850 # SOURCE4_SOURCE5 32 1.9944
+ angle_coeff @angle:c-c3-s6 harmonic 64.058 110.670 # SOURCE4_SOURCE5 14 2.0336
+ angle_coeff @angle:c-c3-sh harmonic 63.714 108.720 # SOURCE4_SOURCE5 31 0.7714
+ angle_coeff @angle:c-c3-ss harmonic 63.788 108.840 # SOURCE3_SOURCE5 149 1.5563
+ angle_coeff @angle:cx-c3-cx harmonic 65.100 113.590 # SOURCE4_SOURCE5 27 1.6971
+ angle_coeff @angle:cx-c3-h1 harmonic 47.373 109.680 # SOURCE4_SOURCE5 611 0.9276
+ angle_coeff @angle:cx-c3-hc harmonic 47.265 110.180 # SOURCE4_SOURCE5 1366 0.9055
+ angle_coeff @angle:cx-c3-hx harmonic 46.751 112.740 # SOURCE4_SOURCE5 30 0.2036
+ angle_coeff @angle:cx-c3-n3 harmonic 83.086 113.180 # SOURCE4_SOURCE5 97 1.4360
+ angle_coeff @angle:cx-c3-n4 harmonic 86.467 101.460 # SOURCE4_SOURCE5 26 0.1569
+ angle_coeff @angle:cx-c3-n harmonic 83.435 112.430 # SOURCE4_SOURCE5 68 0.9548
+ angle_coeff @angle:cx-c3-oh harmonic 85.349 109.980 # SOURCE4_SOURCE5 145 1.5821
+ angle_coeff @angle:cx-c3-os harmonic 85.968 107.870 # SOURCE4_SOURCE5 126 1.4698
+ angle_coeff @angle:cy-c3-h1 harmonic 47.300 108.280 # SOURCE4_SOURCE5 415 1.0438
+ angle_coeff @angle:cy-c3-hc harmonic 46.770 110.750 # SOURCE3_SOURCE5 539 0.9100
+ angle_coeff @angle:cy-c3-n3 harmonic 82.598 113.410 # SOURCE4_SOURCE5 17 1.2266
+ angle_coeff @angle:cy-c3-oh harmonic 84.330 111.490 # SOURCE4_SOURCE5 347 0.5753
+ angle_coeff @angle:cy-c3-os harmonic 85.847 107.070 # SOURCE4_SOURCE5 16 1.1669
+ angle_coeff @angle:f-c3-f harmonic 121.555 107.360 # SOURCE2_SOURCE5 1178 0.5429
+ angle_coeff @angle:f-c3-h1 harmonic 66.869 107.900 # SOURCE3_SOURCE5 181 0.5803
+ angle_coeff @angle:f-c3-h2 harmonic 66.607 108.790 # SOURCE3_SOURCE5 66 0.6474
+ angle_coeff @angle:f-c3-h3 harmonic 66.233 110.080 # SOURCE4_SOURCE5 45 0.6178
+ angle_coeff @angle:f-c3-hc harmonic 66.555 108.920 # SOURCE2 5 3.0534
+ angle_coeff @angle:f-c3-n2 harmonic 112.898 110.400 # SOURCE2 3 2.6470
+ angle_coeff @angle:f-c3-os harmonic 114.397 110.580 # SOURCE4_SOURCE5 114 1.2792
+ angle_coeff @angle:f-c3-p5 harmonic 107.070 107.610 # SOURCE4_SOURCE5 35 1.1282
+ angle_coeff @angle:f-c3-s6 harmonic 83.906 109.680 # SOURCE4_SOURCE5 57 0.4273
+ angle_coeff @angle:f-c3-ss harmonic 81.883 111.750 # SOURCE4_SOURCE5 38 1.8571
+ angle_coeff @angle:h1-c3-h1 harmonic 38.802 108.460 # SOURCE3_SOURCE5 50971 0.8222
+ angle_coeff @angle:h1-c3-n1 harmonic 62.841 107.990 # HF/6-31G*_SOURCE5 7 0.3554
+ angle_coeff @angle:h1-c3-n2 harmonic 61.133 109.810 # SOURCE3_SOURCE5 957 1.0346
+ angle_coeff @angle:h1-c3-n3 harmonic 61.163 109.880 # SOURCE3_SOURCE5 20428 1.2681
+ angle_coeff @angle:h1-c3-n harmonic 61.544 108.880 # SOURCE3_SOURCE5 6816 1.0842
+ angle_coeff @angle:h1-c3-na harmonic 61.536 108.780 # SOURCE3_SOURCE5 2896 0.9339
+ angle_coeff @angle:h1-c3-nc harmonic 61.844 108.570 # SOURCE3 6 0.0764
+ angle_coeff @angle:h1-c3-nd harmonic 61.844 108.570 # SOURCE3 6
+ angle_coeff @angle:h1-c3-nh harmonic 61.213 109.790 # SOURCE3_SOURCE5 6106 1.0471
+ angle_coeff @angle:h1-c3-no harmonic 59.962 105.470 # SOURCE4_SOURCE5 73 0.6459
+ angle_coeff @angle:h1-c3-o harmonic 64.637 116.450 # SOURCE3_SOURCE5 25 1.4798
+ angle_coeff @angle:h1-c3-oh harmonic 62.540 110.260 # SOURCE3_SOURCE5 7971 1.1355
+ angle_coeff @angle:h1-c3-os harmonic 62.377 109.780 # SOURCE3_SOURCE5 19982 1.1092
+ angle_coeff @angle:h1-c3-p5 harmonic 54.608 108.270 # SOURCE4_SOURCE5 222 1.1376
+ angle_coeff @angle:h1-c3-s4 harmonic 42.850 107.920 # SOURCE3_SOURCE5 496 0.6942
+ angle_coeff @angle:h1-c3-s harmonic 41.631 112.370 # SOURCE3_SOURCE5 14 0.4580
+ angle_coeff @angle:h1-c3-s6 harmonic 43.600 107.150 # SOURCE3_SOURCE5 1022 0.8992
+ angle_coeff @angle:h1-c3-sh harmonic 42.420 108.420 # SOURCE3_SOURCE5 259 1.4350
+ angle_coeff @angle:h1-c3-ss harmonic 42.463 108.760 # SOURCE3_SOURCE5 3369 1.0506
+ angle_coeff @angle:h1-c3-sx harmonic 42.605 107.700 # SOURCE3_SOURCE5 201 0.7977
+ angle_coeff @angle:h1-c3-sy harmonic 43.421 107.880 # SOURCE3_SOURCE5 377 1.1089
+ angle_coeff @angle:h2-c3-h2 harmonic 38.523 110.200 # SOURCE3_SOURCE5 677 0.8586
+ angle_coeff @angle:h2-c3-i harmonic 39.064 104.990 # SOURCE3 2
+ angle_coeff @angle:h2-c3-n2 harmonic 61.031 110.200 # SOURCE3_SOURCE5 69 0.8494
+ angle_coeff @angle:h2-c3-n3 harmonic 61.318 109.350 # SOURCE4_SOURCE5 660 0.9086
+ angle_coeff @angle:h2-c3-n harmonic 62.008 107.280 # SOURCE4_SOURCE5 692 1.3634
+ angle_coeff @angle:h2-c3-na harmonic 61.963 107.310 # SOURCE3_SOURCE5 428 0.9670
+ angle_coeff @angle:h2-c3-nc harmonic 61.596 109.470 # SOURCE3 10 0.3133
+ angle_coeff @angle:h2-c3-nd harmonic 61.596 109.470 # SOURCE3 10
+ angle_coeff @angle:h2-c3-nh harmonic 61.159 110.010 # SOURCE4_SOURCE5 274 1.1061
+ angle_coeff @angle:h2-c3-no harmonic 59.186 108.270 # SOURCE3_SOURCE5 13 0.4528
+ angle_coeff @angle:h2-c3-o harmonic 66.832 108.970 # SOURCE3 4
+ angle_coeff @angle:h2-c3-oh harmonic 62.785 109.430 # SOURCE3_SOURCE5 258 1.6998
+ angle_coeff @angle:h2-c3-os harmonic 62.442 109.580 # SOURCE3_SOURCE5 2823 0.6377
+ angle_coeff @angle:h2-c3-s4 harmonic 42.969 107.310 # SOURCE3_SOURCE5 29 0.3344
+ angle_coeff @angle:h2-c3-s harmonic 42.709 106.750 # SOURCE3 4
+ angle_coeff @angle:h2-c3-s6 harmonic 43.728 106.510 # SOURCE4_SOURCE5 67 1.0466
+ angle_coeff @angle:h2-c3-sh harmonic 42.525 107.870 # SOURCE3 6 0.4376
+ angle_coeff @angle:h2-c3-ss harmonic 42.544 108.330 # SOURCE3_SOURCE5 279 1.1804
+ angle_coeff @angle:h3-c3-n3 harmonic 61.502 108.730 # SOURCE4_SOURCE5 32 1.8953
+ angle_coeff @angle:h3-c3-nc harmonic 61.634 109.370 # SOURCE3 1
+ angle_coeff @angle:h3-c3-nd harmonic 61.634 109.370 # SOURCE3 1
+ angle_coeff @angle:h3-c3-nh harmonic 61.116 110.200 # SOURCE4_SOURCE5 11 1.4222
+ angle_coeff @angle:h3-c3-os harmonic 61.911 111.510 # SOURCE4_SOURCE5 44 1.4444
+ angle_coeff @angle:h3-c3-ss harmonic 42.391 109.090 # SOURCE4_SOURCE5 19 0.8547
+ angle_coeff @angle:hc-c3-hc harmonic 38.960 107.580 # SOURCE3_SOURCE5 92717 0.5328
+ angle_coeff @angle:hc-c3-i harmonic 39.071 104.990 # SOURCE3 1
+ angle_coeff @angle:hc-c3-n2 harmonic 61.220 109.500 # SOURCE3 1
+ angle_coeff @angle:hc-c3-n3 harmonic 61.186 109.800 # SOURCE2 5 2.0070
+ angle_coeff @angle:hc-c3-n4 harmonic 60.071 107.900 # SOURCE3 1
+ angle_coeff @angle:hc-c3-n harmonic 61.369 109.500 # SOURCE3 1
+ angle_coeff @angle:hc-c3-na harmonic 61.334 109.500 # SOURCE3 1
+ angle_coeff @angle:hc-c3-nh harmonic 60.731 111.540 # SOURCE3 1
+ angle_coeff @angle:hc-c3-no harmonic 59.477 107.200 # SOURCE2 1
+ angle_coeff @angle:hc-c3-oh harmonic 62.756 109.500 # SOURCE3 1
+ angle_coeff @angle:hc-c3-os harmonic 62.686 108.700 # SOURCE2 13 2.3739
+ angle_coeff @angle:hc-c3-p2 harmonic 53.633 110.180 # SOURCE3 25 0.4057
+ angle_coeff @angle:hc-c3-p3 harmonic 53.601 109.890 # SOURCE3_SOURCE5 528 0.6740
+ angle_coeff @angle:hc-c3-p4 harmonic 54.339 109.450 # SOURCE3_SOURCE5 128 0.4042
+ angle_coeff @angle:hc-c3-p5 harmonic 54.567 108.430 # SOURCE3_SOURCE5 513 1.0539
+ angle_coeff @angle:hc-c3-px harmonic 54.606 109.700 # SOURCE3_SOURCE5 103 0.3664
+ angle_coeff @angle:hc-c3-py harmonic 54.373 109.180 # SOURCE3_SOURCE5 74 0.4506
+ angle_coeff @angle:hc-c3-s4 harmonic 42.934 107.500 # SOURCE2 1
+ angle_coeff @angle:hc-c3-s6 harmonic 43.388 108.200 # SOURCE3 1
+ angle_coeff @angle:hc-c3-sh harmonic 42.529 107.870 # SOURCE2 3 2.0981
+ angle_coeff @angle:hc-c3-ss harmonic 42.463 108.760 # SOURCE2 3 1.6891
+ angle_coeff @angle:hx-c3-hx harmonic 38.782 109.750 # SOURCE3_SOURCE5 5075 0.8234
+ angle_coeff @angle:hx-c3-n4 harmonic 60.076 108.010 # SOURCE3_SOURCE5 6129 1.3658
+ angle_coeff @angle:i-c3-i harmonic 66.247 113.120 # SOURCE3 1
+ angle_coeff @angle:n1-c3-n1 harmonic 112.470 105.070 # HF/6-31G* 1
+ angle_coeff @angle:n2-c3-n2 harmonic 107.595 109.680 # SOURCE3_SOURCE5 6 0.6095
+ angle_coeff @angle:n2-c3-nh harmonic 106.900 111.270 # SOURCE4_SOURCE5 19 0.9194
+ angle_coeff @angle:n2-c3-oh harmonic 108.058 111.890 # SOURCE4_SOURCE5 31 0.2948
+ angle_coeff @angle:n2-c3-os harmonic 108.177 111.040 # SOURCE4_SOURCE5 16 1.7109
+ angle_coeff @angle:n3-c3-n3 harmonic 106.945 111.230 # SOURCE4_SOURCE5 123 1.3731
+ angle_coeff @angle:n3-c3-nc harmonic 106.282 113.290 # SOURCE3 1
+ angle_coeff @angle:n3-c3-nd harmonic 106.282 113.290 # SOURCE3 1
+ angle_coeff @angle:n3-c3-nh harmonic 107.270 110.610 # SOURCE4_SOURCE5 58 1.2027
+ angle_coeff @angle:n3-c3-oh harmonic 108.693 110.700 # SOURCE4_SOURCE5 52 0.9667
+ angle_coeff @angle:n3-c3-os harmonic 109.486 108.510 # SOURCE4_SOURCE5 53 1.7879
+ angle_coeff @angle:n3-c3-p5 harmonic 103.225 109.410 # SOURCE4_SOURCE5 26 1.5078
+ angle_coeff @angle:n3-c3-ss harmonic 81.202 107.380 # SOURCE4_SOURCE5 50 1.6843
+ angle_coeff @angle:n4-c3-n4 harmonic 102.708 113.320 # SOURCE3 1
+ angle_coeff @angle:na-c3-na harmonic 106.005 113.490 # SOURCE3 1
+ angle_coeff @angle:na-c3-os harmonic 109.296 109.030 # SOURCE4_SOURCE5 495 0.5894
+ angle_coeff @angle:nc-c3-nc harmonic 107.885 110.610 # SOURCE3 1
+ angle_coeff @angle:nc-c3-nh harmonic 106.714 112.430 # SOURCE3 1
+ angle_coeff @angle:nc-c3-os harmonic 106.495 115.410 # SOURCE3 3 1.0288
+ angle_coeff @angle:nd-c3-nd harmonic 107.885 110.610 # SOURCE3 1
+ angle_coeff @angle:nd-c3-nh harmonic 106.714 112.430 # SOURCE3 1
+ angle_coeff @angle:nd-c3-os harmonic 106.495 115.410 # SOURCE3 3
+ angle_coeff @angle:nh-c3-nh harmonic 109.672 105.870 # SOURCE3 1
+ angle_coeff @angle:nh-c3-oh harmonic 107.958 112.270 # SOURCE4_SOURCE5 43 0.9258
+ angle_coeff @angle:nh-c3-os harmonic 109.202 109.130 # SOURCE4_SOURCE5 47 1.3529
+ angle_coeff @angle:nh-c3-p5 harmonic 101.809 112.500 # SOURCE4 5 1.7371
+ angle_coeff @angle:nh-c3-ss harmonic 80.602 109.010 # SOURCE4_SOURCE5 19 2.2237
+ angle_coeff @angle:n-c3-n2 harmonic 106.958 111.310 # SOURCE4_SOURCE5 12 1.5991
+ angle_coeff @angle:n-c3-n3 harmonic 107.105 111.110 # SOURCE4_SOURCE5 37 1.6907
+ angle_coeff @angle:n-c3-n harmonic 106.473 112.650 # SOURCE3_SOURCE5 30 2.1166
+ angle_coeff @angle:n-c3-nh harmonic 108.332 108.660 # SOURCE4_SOURCE5 26 1.9779
+ angle_coeff @angle:n-c3-oh harmonic 107.902 112.560 # SOURCE4_SOURCE5 75 1.1310
+ angle_coeff @angle:no-c3-no harmonic 105.051 105.180 # SOURCE4_SOURCE5 23 1.9192
+ angle_coeff @angle:n-c3-os harmonic 109.285 109.130 # SOURCE4_SOURCE5 432 0.8256
+ angle_coeff @angle:n-c3-p5 harmonic 102.749 110.520 # SOURCE4_SOURCE5 12 1.2739
+ angle_coeff @angle:oh-c3-oh harmonic 110.720 109.900 # SOURCE4_SOURCE5 20 1.5118
+ angle_coeff @angle:oh-c3-os harmonic 110.658 109.380 # SOURCE4_SOURCE5 280 1.2270
+ angle_coeff @angle:oh-c3-p5 harmonic 104.174 108.680 # SOURCE4_SOURCE5 77 1.3087
+ angle_coeff @angle:oh-c3-sh harmonic 78.616 115.460 # SOURCE3 1
+ angle_coeff @angle:o-c3-o harmonic 113.472 122.300 # SOURCE3 1
+ angle_coeff @angle:os-c3-os harmonic 110.893 108.290 # SOURCE3_SOURCE5 723 1.0283
+ angle_coeff @angle:os-c3-p5 harmonic 104.392 107.990 # SOURCE4_SOURCE5 63 2.0205
+ angle_coeff @angle:os-c3-ss harmonic 81.130 108.590 # SOURCE4_SOURCE5 54 1.6231
+ angle_coeff @angle:p2-c3-p2 harmonic 104.003 110.480 # SOURCE3 1
+ angle_coeff @angle:p3-c3-p3 harmonic 103.975 110.160 # SOURCE3 1
+ angle_coeff @angle:p5-c3-p5 harmonic 105.046 110.130 # SOURCE4 33 2.4116
+ angle_coeff @angle:p5-c3-ss harmonic 81.364 111.480 # SOURCE4_SOURCE5 12 1.9291
+ angle_coeff @angle:s4-c3-s4 harmonic 63.477 112.290 # SOURCE3 2 1.2724
+ angle_coeff @angle:s4-c3-s6 harmonic 63.526 113.520 # SOURCE3 1
+ angle_coeff @angle:s6-c3-s6 harmonic 64.593 111.220 # SOURCE3_SOURCE5 6 1.7567
+ angle_coeff @angle:sh-c3-sh harmonic 61.944 116.260 # SOURCE3 1
+ angle_coeff @angle:sh-c3-ss harmonic 63.545 110.730 # SOURCE3 1
+ angle_coeff @angle:s-c3-s harmonic 60.088 123.350 # SOURCE3 1
+ angle_coeff @angle:ss-c3-ss harmonic 63.417 111.440 # SOURCE4_SOURCE5 66 1.6272
+ angle_coeff @angle:br-ca-br harmonic 67.710 117.600 # SOURCE3 1
+ angle_coeff @angle:br-ca-ca harmonic 64.160 119.300 # SOURCE3_SOURCE5 640 0.4898
+ angle_coeff @angle:c1-ca-c1 harmonic 66.786 120.000 # SOURCE3 1
+ angle_coeff @angle:c1-ca-ca harmonic 67.736 120.000 # SOURCE3 1
+ angle_coeff @angle:c2-ca-c2 harmonic 69.458 120.000 # SOURCE3 1
+ angle_coeff @angle:c2-ca-ca harmonic 68.938 120.600 # SOURCE3 1
+ angle_coeff @angle:c3-ca-c2 harmonic 66.051 120.000 # SOURCE3 1
+ angle_coeff @angle:c3-ca-c3 harmonic 64.318 116.800 # SOURCE3 1
+ angle_coeff @angle:c3-ca-ca harmonic 65.583 120.770 # SOURCE3_SOURCE5 23865 1.2220
+ angle_coeff @angle:c3-ca-cp harmonic 65.482 120.630 # CORR 120
+ angle_coeff @angle:c3-ca-cq harmonic 65.482 120.630 # CORR 120
+ angle_coeff @angle:c3-ca-na harmonic 83.171 118.720 # SOURCE4_SOURCE5 145 1.1124
+ angle_coeff @angle:c3-ca-nb harmonic 84.916 116.680 # SOURCE4_SOURCE5 1062 0.9093
+ angle_coeff @angle:ca-ca-ca harmonic 68.767 120.020 # SOURCE3_SOURCE5 108055 0.7701
+ angle_coeff @angle:ca-ca-cc harmonic 67.122 120.790 # SOURCE3_SOURCE5 2048 2.0941
+ angle_coeff @angle:ca-ca-cd harmonic 67.122 120.790 # SOURCE3_SOURCE5 2048 2.0941
+ angle_coeff @angle:ca-ca-ce harmonic 66.584 120.820 # SOURCE3_SOURCE5 3962 1.5682
+ angle_coeff @angle:ca-ca-cf harmonic 66.584 120.820 # SOURCE3_SOURCE5 3948 1.5732
+ angle_coeff @angle:ca-ca-cg harmonic 67.841 120.270 # SOURCE3_SOURCE5 453 0.4194
+ angle_coeff @angle:ca-ca-ch harmonic 67.841 120.270 # SOURCE3_SOURCE5 447 0.4218
+ angle_coeff @angle:ca-ca-cl harmonic 72.112 119.390 # SOURCE4_SOURCE5 6669 0.5363
+ angle_coeff @angle:ca-ca-cp harmonic 68.394 120.690 # CORR_SOURCE5 1915 0.8596
+ angle_coeff @angle:ca-ca-cq harmonic 68.394 120.690 # CORR_SOURCE5 1915 0.8596
+ angle_coeff @angle:ca-ca-cx harmonic 66.227 120.830 # SOURCE4 71 1.3062
+ angle_coeff @angle:ca-ca-cy harmonic 65.564 120.860 # SOURCE4 17 2.0287
+ angle_coeff @angle:ca-ca-f harmonic 89.261 118.960 # SOURCE4_SOURCE5 2636 0.3804
+ angle_coeff @angle:ca-ca-h4 harmonic 48.561 120.340 # SOURCE3_SOURCE5 2590 0.5568
+ angle_coeff @angle:ca-ca-ha harmonic 48.680 119.880 # SOURCE3_SOURCE5 126779 0.4424
+ angle_coeff @angle:ca-ca-i harmonic 61.098 119.110 # SOURCE3_SOURCE5 123 0.9416
+ angle_coeff @angle:ca-ca-n1 harmonic 88.104 119.780 # HF/6-31G*_SOURCE5 14 0.4655
+ angle_coeff @angle:ca-ca-n2 harmonic 89.100 119.570 # SOURCE3 1
+ angle_coeff @angle:ca-ca-n4 harmonic 83.650 119.310 # SOURCE3_SOURCE5 63 1.4960
+ angle_coeff @angle:ca-ca-n harmonic 85.629 120.190 # SOURCE3_SOURCE5 3041 2.2480
+ angle_coeff @angle:ca-ca-na harmonic 87.167 118.340 # SOURCE3 54 3.6168
+ angle_coeff @angle:ca-ca-nb harmonic 86.849 122.940 # SOURCE3_SOURCE5 5507 1.1495
+ angle_coeff @angle:ca-ca-nc harmonic 87.635 119.720 # SOURCE3 22 3.3994
+ angle_coeff @angle:ca-ca-nd harmonic 87.635 119.720 # SOURCE3 22 3.3994
+ angle_coeff @angle:ca-ca-ne harmonic 85.610 120.610 # SOURCE3_SOURCE5 349 2.0914
+ angle_coeff @angle:ca-ca-nf harmonic 85.610 120.610 # SOURCE3_SOURCE5 349 2.0914
+ angle_coeff @angle:ca-ca-nh harmonic 86.163 120.950 # SOURCE3_SOURCE5 4970 1.2168
+ angle_coeff @angle:ca-ca-no harmonic 84.250 119.010 # SOURCE3_SOURCE5 854 0.7071
+ angle_coeff @angle:ca-ca-o harmonic 89.534 123.260 # SOURCE4_SOURCE5 35 1.2620
+ angle_coeff @angle:ca-ca-oh harmonic 87.211 119.900 # SOURCE3_SOURCE5 6384 1.7827
+ angle_coeff @angle:ca-ca-os harmonic 87.289 119.200 # SOURCE3 52 0.5240
+ angle_coeff @angle:ca-ca-p2 harmonic 81.329 114.360 # SOURCE3 1
+ angle_coeff @angle:ca-ca-p3 harmonic 79.908 120.010 # SOURCE3_SOURCE5 24 1.1566
+ angle_coeff @angle:ca-ca-p4 harmonic 80.525 120.300 # SOURCE3 1
+ angle_coeff @angle:ca-ca-p5 harmonic 80.938 120.240 # SOURCE4_SOURCE5 15 0.0746
+ angle_coeff @angle:ca-ca-pe harmonic 79.643 120.450 # SOURCE3 20 0.2719
+ angle_coeff @angle:ca-ca-pf harmonic 79.643 120.450 # SOURCE3 20 0.2719
+ angle_coeff @angle:ca-ca-px harmonic 79.761 120.530 # SOURCE3 10 0.4509
+ angle_coeff @angle:ca-ca-py harmonic 80.172 120.250 # SOURCE3_SOURCE5 75 1.5353
+ angle_coeff @angle:ca-ca-s4 harmonic 63.561 119.150 # SOURCE3 1
+ angle_coeff @angle:ca-ca-s6 harmonic 63.822 120.430 # SOURCE4_SOURCE5 89 1.1843
+ angle_coeff @angle:ca-ca-s harmonic 64.056 122.550 # SOURCE3 4
+ angle_coeff @angle:ca-ca-sh harmonic 63.072 121.780 # SOURCE4_SOURCE5 54 1.3490
+ angle_coeff @angle:ca-ca-ss harmonic 63.530 120.060 # SOURCE3_SOURCE5 1341 2.1632
+ angle_coeff @angle:ca-ca-sx harmonic 62.473 119.280 # SOURCE3_SOURCE5 140 1.1919
+ angle_coeff @angle:ca-ca-sy harmonic 63.407 119.420 # SOURCE3_SOURCE5 1489 0.7572
+ angle_coeff @angle:c-ca-c3 harmonic 64.497 118.060 # SOURCE3 1
+ angle_coeff @angle:c-ca-c harmonic 64.519 120.000 # SOURCE3 1
+ angle_coeff @angle:c-ca-ca harmonic 66.351 120.330 # SOURCE3_SOURCE5 8320 1.9221
+ angle_coeff @angle:cc-ca-cp harmonic 66.010 124.300 # SOURCE4_SOURCE5 20 0.6423
+ angle_coeff @angle:cc-ca-nb harmonic 86.709 117.750 # CORR_SOURCE5 42 1.7067
+ angle_coeff @angle:cd-ca-nb harmonic 86.709 117.750 # CORR_SOURCE5 42 1.7067
+ angle_coeff @angle:ce-ca-na harmonic 84.062 119.920 # SOURCE4_SOURCE5 38 0.5659
+ angle_coeff @angle:ce-ca-nb harmonic 86.028 117.560 # CORR_SOURCE5 91 0.8492
+ angle_coeff @angle:cf-ca-nb harmonic 86.028 117.560 # CORR_SOURCE5 91 0.8492
+ angle_coeff @angle:cg-ca-cp harmonic 67.320 121.530 # SOURCE4_SOURCE5 24 0.1831
+ angle_coeff @angle:c-ca-ha harmonic 46.900 115.900 # SOURCE3 1
+ angle_coeff @angle:cl-ca-cl harmonic 80.510 118.720 # SOURCE3 1
+ angle_coeff @angle:cl-ca-cp harmonic 71.726 120.390 # SOURCE4_SOURCE5 52 0.5449
+ angle_coeff @angle:cl-ca-nb harmonic 92.329 116.180 # SOURCE4_SOURCE5 152 0.5909
+ angle_coeff @angle:c-ca-nb harmonic 85.429 117.780 # SOURCE4_SOURCE5 262 1.1507
+ angle_coeff @angle:c-ca-nc harmonic 80.781 130.800 # SOURCE3 1
+ angle_coeff @angle:c-ca-nd harmonic 80.781 130.800 # SOURCE3 1
+ angle_coeff @angle:cp-ca-f harmonic 88.831 119.420 # SOURCE4_SOURCE5 46 0.2425
+ angle_coeff @angle:cp-ca-h4 harmonic 48.404 120.090 # SOURCE4_SOURCE5 62 0.4243
+ angle_coeff @angle:cp-ca-ha harmonic 48.475 119.860 # CORR_SOURCE5 1240 0.5472
+ angle_coeff @angle:cp-ca-na harmonic 90.665 108.790 # SOURCE4_SOURCE5 514 0.5055
+ angle_coeff @angle:cp-ca-nb harmonic 86.369 123.580 # SOURCE4_SOURCE5 129 0.8391
+ angle_coeff @angle:cp-ca-nh harmonic 85.714 121.560 # SOURCE4_SOURCE5 30 0.5872
+ angle_coeff @angle:cp-ca-oh harmonic 86.623 120.850 # SOURCE4_SOURCE5 41 1.3658
+ angle_coeff @angle:cp-ca-ss harmonic 65.950 111.170 # SOURCE4_SOURCE5 24 1.8180
+ angle_coeff @angle:cp-ca-sy harmonic 65.646 111.180 # CORR 4
+ angle_coeff @angle:cq-ca-ha harmonic 48.475 119.860 # CORR_SOURCE5 1240 0.5472
+ angle_coeff @angle:cq-ca-sy harmonic 65.646 111.180 # CORR 4
+ angle_coeff @angle:f-ca-f harmonic 116.252 117.500 # SOURCE3 1
+ angle_coeff @angle:f-ca-nb harmonic 116.437 114.670 # SOURCE4_SOURCE5 42 0.4295
+ angle_coeff @angle:h4-ca-n harmonic 61.444 116.020 # SOURCE3 1
+ angle_coeff @angle:h4-ca-na harmonic 62.367 116.320 # SOURCE3_SOURCE5 394 0.4031
+ angle_coeff @angle:h4-ca-nb harmonic 64.066 116.030 # SOURCE3_SOURCE5 2217 0.2861
+ angle_coeff @angle:h4-ca-nc harmonic 62.978 118.360 # SOURCE3 1
+ angle_coeff @angle:h4-ca-nd harmonic 62.978 118.360 # SOURCE3 1
+ angle_coeff @angle:h4-ca-os harmonic 64.330 111.150 # SOURCE3 1
+ angle_coeff @angle:h4-ca-ss harmonic 42.528 116.190 # SOURCE3 1
+ angle_coeff @angle:h5-ca-nb harmonic 64.141 115.820 # SOURCE3_SOURCE5 618 0.3893
+ angle_coeff @angle:h5-ca-nc harmonic 62.019 122.110 # SOURCE3 1
+ angle_coeff @angle:h5-ca-nd harmonic 62.019 122.110 # SOURCE3 1
+ angle_coeff @angle:ha-ca-n2 harmonic 65.427 116.000 # SOURCE2 1
+ angle_coeff @angle:ha-ca-p2 harmonic 51.256 122.560 # SOURCE3 1
+ angle_coeff @angle:i-ca-i harmonic 67.026 119.280 # SOURCE3 1
+ angle_coeff @angle:n1-ca-n1 harmonic 114.391 117.030 # HF/6-31G* 1
+ angle_coeff @angle:n2-ca-n2 harmonic 115.741 120.000 # SOURCE3 1
+ angle_coeff @angle:n2-ca-na harmonic 112.235 119.600 # SOURCE3 1
+ angle_coeff @angle:n4-ca-n4 harmonic 102.984 116.820 # SOURCE3 1
+ angle_coeff @angle:na-ca-na harmonic 115.064 107.620 # SOURCE4_SOURCE5 11 0.8382
+ angle_coeff @angle:na-ca-nb harmonic 107.575 127.090 # SOURCE4_SOURCE5 708 1.9791
+ angle_coeff @angle:na-ca-nh harmonic 109.505 118.660 # SOURCE4_SOURCE5 73 0.9977
+ angle_coeff @angle:nb-ca-nb harmonic 109.369 127.260 # SOURCE4_SOURCE5 1586 1.1854
+ angle_coeff @angle:nb-ca-nc harmonic 109.175 126.500 # CORR_SOURCE5 33 1.0453
+ angle_coeff @angle:nb-ca-nd harmonic 109.175 126.500 # CORR_SOURCE5 33 1.0453
+ angle_coeff @angle:nb-ca-nh harmonic 112.063 116.940 # SOURCE4_SOURCE5 2042 0.7868
+ angle_coeff @angle:nb-ca-oh harmonic 112.676 117.680 # SOURCE4_SOURCE5 182 0.7979
+ angle_coeff @angle:nb-ca-os harmonic 111.458 119.720 # SOURCE4_SOURCE5 194 0.7211
+ angle_coeff @angle:nb-ca-sh harmonic 80.990 117.610 # SOURCE4_SOURCE5 35 1.3741
+ angle_coeff @angle:nb-ca-ss harmonic 80.595 118.800 # SOURCE4_SOURCE5 111 1.8247
+ angle_coeff @angle:nc-ca-nc harmonic 107.717 128.740 # SOURCE3 1
+ angle_coeff @angle:nc-ca-nh harmonic 110.670 118.860 # SOURCE3 1
+ angle_coeff @angle:nd-ca-nd harmonic 107.717 128.740 # SOURCE3 1
+ angle_coeff @angle:nd-ca-nh harmonic 110.670 118.860 # SOURCE3 1
+ angle_coeff @angle:nh-ca-nh harmonic 108.376 120.980 # SOURCE3 1
+ angle_coeff @angle:n-ca-nc harmonic 107.316 123.860 # SOURCE3 1
+ angle_coeff @angle:n-ca-nd harmonic 107.316 123.860 # SOURCE3 1
+ angle_coeff @angle:n-ca-nh harmonic 109.547 116.160 # SOURCE3 1
+ angle_coeff @angle:no-ca-no harmonic 103.915 117.140 # SOURCE3 1
+ angle_coeff @angle:oh-ca-oh harmonic 110.589 120.000 # SOURCE3 1
+ angle_coeff @angle:o-ca-o harmonic 118.708 126.820 # SOURCE3 1
+ angle_coeff @angle:os-ca-os harmonic 113.107 113.730 # SOURCE3 1
+ angle_coeff @angle:p2-ca-p2 harmonic 100.107 121.200 # SOURCE3 1
+ angle_coeff @angle:p3-ca-p3 harmonic 100.783 121.460 # SOURCE3 1
+ angle_coeff @angle:p5-ca-p5 harmonic 103.117 120.000 # SOURCE3 1
+ angle_coeff @angle:s4-ca-s4 harmonic 66.946 105.810 # SOURCE3 1
+ angle_coeff @angle:s6-ca-s6 harmonic 67.745 105.810 # SOURCE3 1
+ angle_coeff @angle:sh-ca-sh harmonic 63.051 120.240 # SOURCE3 1
+ angle_coeff @angle:s-ca-s harmonic 63.293 125.140 # SOURCE3 1
+ angle_coeff @angle:ss-ca-ss harmonic 64.440 115.150 # SOURCE3 1
+ angle_coeff @angle:br-c-br harmonic 67.692 113.100 # SOURCE3 1
+ angle_coeff @angle:br-c-c3 harmonic 64.598 110.740 # SOURCE3 1
+ angle_coeff @angle:br-c-o harmonic 78.490 121.460 # SOURCE3 5 1.6264
+ angle_coeff @angle:c1-c-c1 harmonic 67.194 115.320 # SOURCE3 1
+ angle_coeff @angle:c1-c-o harmonic 87.628 122.340 # SOURCE3 1
+ angle_coeff @angle:c2-c-c2 harmonic 69.337 116.780 # SOURCE3 1
+ angle_coeff @angle:c2-c-ha harmonic 49.151 115.950 # SOURCE3 1
+ angle_coeff @angle:c2-c-o harmonic 91.182 119.120 # SOURCE3 2
+ angle_coeff @angle:c2-c-s harmonic 66.780 119.160 # SOURCE3 2
+ angle_coeff @angle:c3-c-c3 harmonic 64.041 116.500 # SOURCE3_SOURCE5 720 1.3034
+ angle_coeff @angle:c3-c-ca harmonic 64.216 118.400 # SOURCE4_SOURCE5 749 1.4991
+ angle_coeff @angle:c3-c-cc harmonic 64.984 117.290 # CORR_SOURCE5 118 1.7737
+ angle_coeff @angle:c3-c-cd harmonic 64.984 117.290 # CORR_SOURCE5 118 1.7737
+ angle_coeff @angle:c3-c-ce harmonic 64.919 116.440 # CORR_SOURCE5 543 1.3559
+ angle_coeff @angle:c3-c-cf harmonic 64.919 116.440 # CORR_SOURCE5 543 1.3559
+ angle_coeff @angle:c3-c-cg harmonic 65.958 115.000 # SOURCE2 1
+ angle_coeff @angle:c3-c-ch harmonic 65.958 115.000 # SOURCE2 1
+ angle_coeff @angle:c3-c-cl harmonic 71.237 111.990 # SOURCE3 2 0.0125
+ angle_coeff @angle:c3-c-f harmonic 88.418 110.700 # SOURCE2 1
+ angle_coeff @angle:c3-c-h4 harmonic 46.112 114.640 # SOURCE4_SOURCE5 193 0.4989
+ angle_coeff @angle:c3-c-ha harmonic 46.047 115.220 # SOURCE3 15 0.3181
+ angle_coeff @angle:c3-c-i harmonic 60.388 112.940 # SOURCE3 1
+ angle_coeff @angle:c3-c-n2 harmonic 83.534 114.530 # SOURCE3 1
+ angle_coeff @angle:c3-c-n4 harmonic 81.106 112.260 # SOURCE3 2
+ angle_coeff @angle:c3-c-n harmonic 84.266 115.180 # SOURCE3_SOURCE5 2997 1.3885
+ angle_coeff @angle:c3-c-ne harmonic 84.941 112.610 # CORR_SOURCE5 19 2.4426
+ angle_coeff @angle:c3-c-nf harmonic 84.941 112.610 # CORR_SOURCE5 19 2.4426
+ angle_coeff @angle:c3-c-o harmonic 84.552 123.200 # SOURCE3_SOURCE5 10083 1.8011
+ angle_coeff @angle:c3-c-oh harmonic 85.803 112.730 # SOURCE3_SOURCE5 1989 1.3796
+ angle_coeff @angle:c3-c-os harmonic 86.419 110.720 # SOURCE3_SOURCE5 1786 0.9391
+ angle_coeff @angle:c3-c-p3 harmonic 77.773 116.420 # SOURCE3 3 0.1291
+ angle_coeff @angle:c3-c-p5 harmonic 76.995 118.900 # SOURCE3 1
+ angle_coeff @angle:c3-c-pe harmonic 77.418 114.850 # SOURCE3 1
+ angle_coeff @angle:c3-c-pf harmonic 77.418 114.850 # SOURCE3 1
+ angle_coeff @angle:c3-c-px harmonic 77.387 115.600 # SOURCE3 1
+ angle_coeff @angle:c3-c-py harmonic 77.698 118.160 # SOURCE3 3 1.0735
+ angle_coeff @angle:c3-c-s4 harmonic 61.352 114.790 # SOURCE3 1
+ angle_coeff @angle:c3-c-s6 harmonic 61.371 114.720 # SOURCE3 1
+ angle_coeff @angle:c3-c-s harmonic 63.941 123.150 # SOURCE3_SOURCE5 66 1.3121
+ angle_coeff @angle:c3-c-sh harmonic 63.752 112.650 # SOURCE3_SOURCE5 9 1.5127
+ angle_coeff @angle:c3-c-ss harmonic 63.438 113.510 # SOURCE3_SOURCE5 65 0.9334
+ angle_coeff @angle:c3-c-sx harmonic 61.201 113.970 # SOURCE3 3 0.0610
+ angle_coeff @angle:c3-c-sy harmonic 61.612 114.280 # SOURCE3 3 0.7341
+ angle_coeff @angle:ca-c-ca harmonic 65.033 118.110 # SOURCE4_SOURCE5 506 1.8633
+ angle_coeff @angle:ca-c-cc harmonic 66.124 116.000 # CORR_SOURCE5 670 1.7109
+ angle_coeff @angle:ca-c-cd harmonic 66.124 116.000 # CORR_SOURCE5 670 1.7109
+ angle_coeff @angle:ca-c-ce harmonic 64.959 119.020 # CORR_SOURCE5 83 1.3943
+ angle_coeff @angle:ca-c-cf harmonic 64.959 119.020 # CORR_SOURCE5 83 1.3943
+ angle_coeff @angle:ca-c-h4 harmonic 46.911 115.140 # SOURCE4_SOURCE5 122 0.7683
+ angle_coeff @angle:ca-c-ha harmonic 47.184 114.120 # SOURCE3 1
+ angle_coeff @angle:ca-c-n harmonic 85.392 115.250 # SOURCE4_SOURCE5 1494 1.4889
+ angle_coeff @angle:ca-c-ne harmonic 85.290 114.710 # SOURCE4_SOURCE5 14 0.5855
+ angle_coeff @angle:ca-c-o harmonic 86.207 122.600 # SOURCE3_SOURCE5 3960 1.5802
+ angle_coeff @angle:ca-c-oh harmonic 86.748 113.450 # SOURCE4_SOURCE5 656 0.8414
+ angle_coeff @angle:ca-c-os harmonic 86.963 112.440 # SOURCE3_SOURCE5 493 0.8365
+ angle_coeff @angle:ca-c-s harmonic 64.593 122.680 # SOURCE4_SOURCE5 32 1.3788
+ angle_coeff @angle:ca-c-sh harmonic 62.515 118.630 # SOURCE3 1
+ angle_coeff @angle:ca-c-ss harmonic 63.406 115.050 # SOURCE4_SOURCE5 37 1.0695
+ angle_coeff @angle:br-cc-c harmonic 65.156 116.280 # SOURCE4_SOURCE5 32 1.1116
+ angle_coeff @angle:br-cc-cc harmonic 63.389 124.050 # SOURCE4_SOURCE5 31 1.9388
+ angle_coeff @angle:br-cc-cd harmonic 63.686 124.230 # SOURCE4_SOURCE5 116 2.3356
+ angle_coeff @angle:br-cc-na harmonic 80.565 121.580 # SOURCE4_SOURCE5 19 0.8500
+ angle_coeff @angle:c2-cc-c3 harmonic 65.262 126.110 # SOURCE3 2
+ angle_coeff @angle:c2-cc-ca harmonic 66.952 124.420 # CORR_SOURCE5 25 1.8245
+ angle_coeff @angle:c2-cc-cc harmonic 68.308 122.190 # CORR_SOURCE5 46 2.3853
+ angle_coeff @angle:c2-cc-cd harmonic 71.286 117.020 # SOURCE3 2 0.0703
+ angle_coeff @angle:c2-cc-ha harmonic 49.231 122.720 # SOURCE3 2 0.0092
+ angle_coeff @angle:c2-cc-n harmonic 86.150 124.910 # SOURCE3_SOURCE5 5 1.6803
+ angle_coeff @angle:c2-cc-os harmonic 87.991 121.420 # CORR_SOURCE5 24 0.9570
+ angle_coeff @angle:c-c-c3 harmonic 63.621 116.170 # SOURCE3_SOURCE5 58 1.1332
+ angle_coeff @angle:c3-cc-ca harmonic 63.318 126.520 # CORR_SOURCE5 370 1.8946
+ angle_coeff @angle:c3-cc-cc harmonic 66.709 115.970 # SOURCE3 4 3.0507
+ angle_coeff @angle:c3-cc-cd harmonic 66.802 119.450 # SOURCE3 35 8.2040
+ angle_coeff @angle:c3-cc-cf harmonic 67.395 117.840 # CORR 2
+ angle_coeff @angle:c3-cc-ha harmonic 45.517 121.520 # SOURCE3 32 3.2091
+ angle_coeff @angle:c3-cc-n2 harmonic 83.336 125.690 # CORR_SOURCE5 12 1.9935
+ angle_coeff @angle:c3-cc-n harmonic 83.558 119.190 # CORR_SOURCE5 107 2.1078
+ angle_coeff @angle:c3-cc-na harmonic 82.356 122.730 # CORR_SOURCE5 961 1.6482
+ angle_coeff @angle:c3-cc-nc harmonic 83.215 120.950 # CORR_SOURCE5 456 0.8756
+ angle_coeff @angle:c3-cc-nd harmonic 83.886 122.410 # CORR_SOURCE5 653 1.6992
+ angle_coeff @angle:c3-cc-os harmonic 84.855 116.800 # CORR_SOURCE5 306 0.8990
+ angle_coeff @angle:c3-cc-ss harmonic 62.656 121.530 # CORR_SOURCE5 270 1.0948
+ angle_coeff @angle:c-c-c harmonic 64.391 111.680 # SOURCE3 2 6.1226
+ angle_coeff @angle:c-c-ca harmonic 63.623 118.600 # SOURCE4_SOURCE5 90 1.0263
+ angle_coeff @angle:ca-cc-cc harmonic 69.336 111.040 # SOURCE3 9 7.9455
+ angle_coeff @angle:ca-cc-cd harmonic 69.802 113.510 # SOURCE3 26 7.4229
+ angle_coeff @angle:ca-cc-ce harmonic 64.258 127.010 # SOURCE4_SOURCE5 38 1.6763
+ angle_coeff @angle:ca-cc-h4 harmonic 45.368 129.250 # SOURCE3_SOURCE5 54 1.5632
+ angle_coeff @angle:ca-cc-ha harmonic 46.300 124.040 # SOURCE3 34 3.6691
+ angle_coeff @angle:ca-cc-n harmonic 85.642 117.670 # CORR 18
+ angle_coeff @angle:ca-cc-nc harmonic 84.897 120.590 # CORR_SOURCE5 224 1.0853
+ angle_coeff @angle:ca-cc-nd harmonic 85.294 123.240 # CORR_SOURCE5 246 2.3557
+ angle_coeff @angle:ca-cc-nh harmonic 84.253 122.130 # SOURCE4_SOURCE5 20 1.7636
+ angle_coeff @angle:ca-cc-oh harmonic 86.577 117.550 # CORR_SOURCE5 35 1.9318
+ angle_coeff @angle:ca-cc-os harmonic 87.229 114.750 # CORR_SOURCE5 247 2.0579
+ angle_coeff @angle:ca-cc-ss harmonic 63.408 120.800 # CORR_SOURCE5 80 2.1212
+ angle_coeff @angle:c-cc-c2 harmonic 67.513 121.170 # CORR_SOURCE5 28 1.6484
+ angle_coeff @angle:c-cc-c3 harmonic 65.378 117.760 # CORR_SOURCE5 566 1.9588
+ angle_coeff @angle:c-cc-c harmonic 65.240 121.070 # CORR_SOURCE5 128 0.8902
+ angle_coeff @angle:c-c-cc harmonic 66.020 111.670 # SOURCE3 4 5.5146
+ angle_coeff @angle:c-cc-ca harmonic 65.005 122.950 # SOURCE3 1
+ angle_coeff @angle:c-cc-cc harmonic 65.674 122.690 # SOURCE3 2
+ angle_coeff @angle:cc-c-cc harmonic 66.696 115.840 # CORR_SOURCE5 115 1.4659
+ angle_coeff @angle:cc-cc-cc harmonic 70.129 110.700 # SOURCE3 54 3.4091
+ angle_coeff @angle:cc-cc-cd harmonic 70.348 114.190 # SOURCE3 517 6.5960
+ angle_coeff @angle:cc-cc-ce harmonic 64.853 127.060 # CORR_SOURCE5 61 2.3233
+ angle_coeff @angle:cc-cc-cf harmonic 68.022 122.720 # CORR_SOURCE5 66 1.9701
+ angle_coeff @angle:cc-cc-cg harmonic 65.805 125.910 # CORR_SOURCE5 41 1.1646
+ angle_coeff @angle:c-cc-cd harmonic 67.187 121.350 # CORR_SOURCE5 3554 2.2084
+ angle_coeff @angle:cc-c-cd harmonic 67.592 112.790 # SOURCE3 1
+ angle_coeff @angle:c-cc-ce harmonic 65.406 121.570 # CORR_SOURCE5 29 1.1305
+ angle_coeff @angle:cc-c-ce harmonic 66.433 115.570 # SOURCE4_SOURCE5 14 1.2088
+ angle_coeff @angle:cc-cc-f harmonic 88.377 119.190 # SOURCE4_SOURCE5 26 0.8983
+ angle_coeff @angle:c-cc-cg harmonic 67.046 117.880 # SOURCE4_SOURCE5 26 0.6759
+ angle_coeff @angle:cc-cc-h4 harmonic 46.348 127.960 # SOURCE3_SOURCE5 391 2.1732
+ angle_coeff @angle:cc-cc-ha harmonic 47.634 121.070 # CORR_SOURCE5 2414 2.2010
+ angle_coeff @angle:c-cc-cl harmonic 72.591 116.380 # CORR_SOURCE5 50 1.2099
+ angle_coeff @angle:cc-cc-n2 harmonic 87.356 122.210 # CORR_SOURCE5 37 1.6493
+ angle_coeff @angle:cc-cc-n harmonic 85.753 119.890 # SOURCE3 36 0.2095
+ angle_coeff @angle:cc-cc-na harmonic 86.536 117.770 # SOURCE3_SOURCE5 865 1.5665
+ angle_coeff @angle:cc-cc-nc harmonic 85.332 121.980 # CORR_SOURCE5 141 1.9633
+ angle_coeff @angle:cc-cc-nd harmonic 90.306 112.560 # SOURCE3 141 4.2871
+ angle_coeff @angle:cc-cc-nh harmonic 86.018 119.720 # CORR_SOURCE5 348 1.7785
+ angle_coeff @angle:cc-cc-oh harmonic 86.201 121.270 # CORR_SOURCE5 11 2.2744
+ angle_coeff @angle:cc-cc-os harmonic 87.213 117.340 # CORR_SOURCE5 217 1.9304
+ angle_coeff @angle:cc-cc-pd harmonic 84.517 115.360 # SOURCE3 84
+ angle_coeff @angle:cc-cc-ss harmonic 63.877 120.210 # CORR_SOURCE5 52 2.1160
+ angle_coeff @angle:cc-cc-sy harmonic 61.106 128.250 # SOURCE4_SOURCE5 20 0.9014
+ angle_coeff @angle:c-c-cd harmonic 66.020 111.670 # SOURCE3 4 5.5146
+ angle_coeff @angle:cd-cc-cd harmonic 70.027 120.080 # CORR_SOURCE5 119 1.6139
+ angle_coeff @angle:cd-cc-ce harmonic 65.759 128.050 # CORR_SOURCE5 350 2.4628
+ angle_coeff @angle:cd-cc-cl harmonic 71.687 123.410 # CORR_SOURCE5 115 2.1217
+ angle_coeff @angle:cd-cc-f harmonic 89.570 121.190 # SOURCE4_SOURCE5 82 0.7206
+ angle_coeff @angle:cd-cc-h4 harmonic 47.759 128.480 # SOURCE3_SOURCE5 3291 2.3189
+ angle_coeff @angle:cd-cc-ha harmonic 49.040 121.760 # SOURCE3_SOURCE5 4433 1.8701
+ angle_coeff @angle:cd-cc-n harmonic 86.990 121.330 # SOURCE3_SOURCE5 821 1.9126
+ angle_coeff @angle:cd-cc-na harmonic 92.653 106.990 # SOURCE3_SOURCE5 3003 2.3845
+ angle_coeff @angle:cd-cc-nc harmonic 91.057 111.650 # CORR_SOURCE5 1656 1.8430
+ angle_coeff @angle:cd-cc-nh harmonic 86.331 123.840 # CORR_SOURCE5 152 2.2360
+ angle_coeff @angle:cd-cc-no harmonic 82.947 128.690 # SOURCE4_SOURCE5 314 1.4409
+ angle_coeff @angle:cd-cc-oh harmonic 87.177 123.780 # CORR_SOURCE5 251 1.1988
+ angle_coeff @angle:cd-cc-os harmonic 87.957 120.300 # SOURCE3 64 5.4354
+ angle_coeff @angle:cd-cc-ss harmonic 66.887 111.550 # CORR_SOURCE5 1048 1.8648
+ angle_coeff @angle:cd-cc-sy harmonic 62.501 124.550 # CORR_SOURCE5 56 1.7107
+ angle_coeff @angle:ce-cc-na harmonic 83.371 124.350 # CORR_SOURCE5 87 1.3591
+ angle_coeff @angle:ce-cc-nc harmonic 84.769 121.100 # CORR_SOURCE5 43 1.2959
+ angle_coeff @angle:ce-cc-nd harmonic 85.887 121.700 # CORR_SOURCE5 58 1.4179
+ angle_coeff @angle:ce-cc-os harmonic 85.796 118.760 # CORR_SOURCE5 92 1.3159
+ angle_coeff @angle:ce-cc-ss harmonic 63.222 121.580 # CORR_SOURCE5 54 1.3126
+ angle_coeff @angle:c-cc-f harmonic 87.759 116.980 # SOURCE4_SOURCE5 49 0.4690
+ angle_coeff @angle:cg-cc-na harmonic 84.878 122.610 # SOURCE4_SOURCE5 12 0.9695
+ angle_coeff @angle:cg-cc-ss harmonic 63.762 120.730 # SOURCE4_SOURCE5 27 0.9221
+ angle_coeff @angle:cc-c-h4 harmonic 47.598 114.830 # SOURCE4_SOURCE5 25 0.5124
+ angle_coeff @angle:c-cc-ha harmonic 47.405 116.640 # SOURCE3_SOURCE5 896 1.3075
+ angle_coeff @angle:cl-cc-na harmonic 90.511 121.120 # SOURCE4_SOURCE5 37 0.7206
+ angle_coeff @angle:cl-cc-nd harmonic 90.963 122.070 # CORR_SOURCE5 19 1.6973
+ angle_coeff @angle:cl-cc-ss harmonic 71.934 119.850 # SOURCE4_SOURCE5 27 0.9529
+ angle_coeff @angle:c-cc-n2 harmonic 85.228 123.930 # CORR_SOURCE5 6 0.0993
+ angle_coeff @angle:c-cc-n harmonic 85.713 116.370 # CORR_SOURCE5 41 2.4875
+ angle_coeff @angle:cc-c-n harmonic 87.145 112.700 # SOURCE3_SOURCE5 1124 1.8431
+ angle_coeff @angle:c-cc-nc harmonic 83.549 123.320 # CORR_SOURCE5 27 2.2025
+ angle_coeff @angle:cc-c-nd harmonic 85.602 116.240 # CORR_SOURCE5 38 1.0053
+ angle_coeff @angle:c-cc-nd harmonic 85.323 121.880 # CORR_SOURCE5 54 2.0672
+ angle_coeff @angle:c-cc-ne harmonic 84.503 119.880 # SOURCE4 6 0.3139
+ angle_coeff @angle:cc-c-o harmonic 86.736 123.930 # SOURCE3_SOURCE5 3463 2.3073
+ angle_coeff @angle:c-cc-oh harmonic 87.608 113.660 # CORR_SOURCE5 190 1.6462
+ angle_coeff @angle:cc-c-oh harmonic 87.815 112.840 # CORR_SOURCE5 184 0.7264
+ angle_coeff @angle:c-cc-os harmonic 85.149 119.260 # CORR_SOURCE5 104 2.4145
+ angle_coeff @angle:cc-c-os harmonic 87.108 114.200 # SOURCE3_SOURCE5 427 2.2749
+ angle_coeff @angle:cc-c-s harmonic 64.011 126.280 # SOURCE4_SOURCE5 69 1.9867
+ angle_coeff @angle:cc-c-ss harmonic 64.406 112.400 # SOURCE4_SOURCE5 42 0.9902
+ angle_coeff @angle:cx-cc-nd harmonic 83.147 127.820 # SOURCE4_SOURCE5 27 1.6288
+ angle_coeff @angle:cx-cc-os harmonic 85.414 118.070 # SOURCE4_SOURCE5 23 0.0923
+ angle_coeff @angle:cd-c-cd harmonic 66.696 115.840 # CORR_SOURCE5 115 1.4659
+ angle_coeff @angle:cd-c-cx harmonic 65.553 117.430 # SOURCE4_SOURCE5 37 0.1506
+ angle_coeff @angle:cd-c-n harmonic 87.145 112.700 # SOURCE3_SOURCE5 1124 1.8431
+ angle_coeff @angle:cd-c-nc harmonic 85.602 116.240 # CORR_SOURCE5 38 1.0053
+ angle_coeff @angle:cd-c-nd harmonic 86.534 113.750 # SOURCE4_SOURCE5 28 0.0860
+ angle_coeff @angle:cd-c-o harmonic 86.736 123.930 # SOURCE3_SOURCE5 3463 2.3073
+ angle_coeff @angle:cd-c-oh harmonic 87.815 112.840 # CORR_SOURCE5 184 0.7264
+ angle_coeff @angle:cd-c-os harmonic 87.108 114.200 # SOURCE3_SOURCE5 427 2.2749
+ angle_coeff @angle:ce-c-ce harmonic 66.032 115.820 # CORR_SOURCE5 103 0.7143
+ angle_coeff @angle:ce-c-cf harmonic 65.875 116.370 # SOURCE4_SOURCE5 31 1.3157
+ angle_coeff @angle:ce-c-cx harmonic 65.246 117.390 # SOURCE4_SOURCE5 19 0.7227
+ angle_coeff @angle:ce-c-h4 harmonic 47.181 114.890 # SOURCE4_SOURCE5 113 0.4718
+ angle_coeff @angle:ce-c-ha harmonic 47.181 115.220 # SOURCE3 7 2.4188
+ angle_coeff @angle:ce-c-n harmonic 85.680 115.220 # CORR_SOURCE5 38 1.1173
+ angle_coeff @angle:ce-c-o harmonic 86.348 123.200 # SOURCE3_SOURCE5 2306 2.0617
+ angle_coeff @angle:ce-c-oh harmonic 86.976 113.620 # CORR_SOURCE5 273 1.4501
+ angle_coeff @angle:ce-c-os harmonic 87.846 110.930 # CORR_SOURCE5 445 1.6899
+ angle_coeff @angle:ce-c-s harmonic 64.731 122.630 # SOURCE3_SOURCE5 11 1.3034
+ angle_coeff @angle:ce-c-ss harmonic 64.794 110.490 # SOURCE4_SOURCE5 13 0.5852
+ angle_coeff @angle:cf-c-cf harmonic 66.032 115.820 # CORR_SOURCE5 103 0.7143
+ angle_coeff @angle:cf-c-ha harmonic 47.181 115.220 # SOURCE3 7
+ angle_coeff @angle:cf-c-n harmonic 85.680 115.220 # CORR_SOURCE5 38 1.1173
+ angle_coeff @angle:cf-c-o harmonic 86.348 123.200 # SOURCE3_SOURCE5 2306 2.0617
+ angle_coeff @angle:cf-c-oh harmonic 86.976 113.620 # CORR_SOURCE5 273 1.4501
+ angle_coeff @angle:cf-c-os harmonic 87.846 110.930 # CORR_SOURCE5 445 1.6899
+ angle_coeff @angle:cf-c-s harmonic 64.731 122.630 # SOURCE3_SOURCE5 11 1.3034
+ angle_coeff @angle:cg-c-cg harmonic 67.584 115.380 # SOURCE3 1
+ angle_coeff @angle:cg-c-ha harmonic 48.322 113.900 # SOURCE2 1
+ angle_coeff @angle:cg-c-o harmonic 88.213 121.780 # SOURCE3_SOURCE5 13 0.8393
+ angle_coeff @angle:c-c-h4 harmonic 45.243 115.800 # SOURCE4_SOURCE5 17 0.7492
+ angle_coeff @angle:h4-cc-n harmonic 62.742 115.690 # SOURCE3_SOURCE5 425 0.9142
+ angle_coeff @angle:h4-cc-na harmonic 61.487 120.530 # SOURCE3_SOURCE5 1801 1.3882
+ angle_coeff @angle:h4-cc-nc harmonic 61.716 121.140 # SOURCE3_SOURCE5 574 0.5658
+ angle_coeff @angle:h4-cc-nd harmonic 64.296 118.470 # SOURCE3_SOURCE5 435 1.3360
+ angle_coeff @angle:h4-cc-os harmonic 63.640 114.900 # SOURCE3_SOURCE5 456 0.8638
+ angle_coeff @angle:h4-cc-ss harmonic 42.456 119.970 # SOURCE3_SOURCE5 496 0.7119
+ angle_coeff @angle:h5-cc-n harmonic 62.737 115.700 # CORR_SOURCE5 41 0.7665
+ angle_coeff @angle:h5-cc-na harmonic 61.226 121.550 # SOURCE3_SOURCE5 1138 0.7136
+ angle_coeff @angle:h5-cc-nc harmonic 61.265 122.920 # SOURCE3_SOURCE5 136 0.3532
+ angle_coeff @angle:h5-cc-nd harmonic 62.461 125.520 # SOURCE3_SOURCE5 1309 0.7276
+ angle_coeff @angle:h5-cc-os harmonic 63.110 116.830 # SOURCE3_SOURCE5 42 1.3051
+ angle_coeff @angle:h5-cc-ss harmonic 42.272 121.020 # SOURCE3_SOURCE5 46 0.6462
+ angle_coeff @angle:c-c-ha harmonic 45.358 115.430 # SOURCE2 3 0.6549
+ angle_coeff @angle:ha-cc-na harmonic 61.218 121.500 # SOURCE2 1
+ angle_coeff @angle:ha-cc-nc harmonic 62.898 116.540 # SOURCE3 5 1.4482
+ angle_coeff @angle:ha-cc-nd harmonic 64.154 118.880 # SOURCE3 20 2.8923
+ angle_coeff @angle:ha-cc-os harmonic 64.764 110.860 # SOURCE3 7 1.3846
+ angle_coeff @angle:ha-cc-pd harmonic 54.856 121.760 # SOURCE3 84
+ angle_coeff @angle:ha-cc-ss harmonic 42.168 121.640 # SOURCE2 5 1.3276
+ angle_coeff @angle:ch-c-ch harmonic 67.584 115.380 # SOURCE3 1
+ angle_coeff @angle:ch-c-ha harmonic 48.322 113.900 # SOURCE2 1
+ angle_coeff @angle:ch-c-o harmonic 88.213 121.780 # SOURCE3_SOURCE5 13 0.8393
+ angle_coeff @angle:cl-c-cl harmonic 80.720 111.300 # SOURCE2 1
+ angle_coeff @angle:cl-c-f harmonic 93.155 112.000 # SOURCE2 1
+ angle_coeff @angle:cl-c-ha harmonic 48.221 109.900 # SOURCE2 1
+ angle_coeff @angle:cl-c-o harmonic 89.044 120.690 # SOURCE3_SOURCE5 14 1.1076
+ angle_coeff @angle:cl-c-s harmonic 69.852 127.600 # SOURCE2 1
+ angle_coeff @angle:c-c-n harmonic 84.329 112.740 # SOURCE4_SOURCE5 157 2.1770
+ angle_coeff @angle:na-cc-nc harmonic 108.812 121.950 # CORR_SOURCE5 321 1.6221
+ angle_coeff @angle:na-cc-nd harmonic 115.504 112.220 # SOURCE3_SOURCE5 2726 1.5103
+ angle_coeff @angle:na-cc-no harmonic 105.313 124.590 # SOURCE4_SOURCE5 162 0.8093
+ angle_coeff @angle:na-cc-oh harmonic 111.744 117.480 # SOURCE4_SOURCE5 39 0.9806
+ angle_coeff @angle:na-cc-sx harmonic 79.683 117.020 # SOURCE4_SOURCE5 32 0.3937
+ angle_coeff @angle:na-cc-sy harmonic 79.507 120.460 # SOURCE4_SOURCE5 15 1.7292
+ angle_coeff @angle:nc-cc-nd harmonic 114.185 115.830 # CORR_SOURCE5 309 1.2424
+ angle_coeff @angle:nc-cc-nh harmonic 111.255 117.230 # CORR_SOURCE5 51 1.7463
+ angle_coeff @angle:nc-cc-no harmonic 106.922 121.730 # SOURCE4_SOURCE5 17 0.8729
+ angle_coeff @angle:nc-cc-ss harmonic 79.922 122.640 # SOURCE3_SOURCE5 10 1.3100
+ angle_coeff @angle:nd-cc-nd harmonic 110.827 128.070 # SOURCE4_SOURCE5 17 0.2580
+ angle_coeff @angle:nd-cc-ne harmonic 107.796 129.010 # SOURCE4_SOURCE5 20 1.2478
+ angle_coeff @angle:nd-cc-nh harmonic 111.697 120.650 # SOURCE3_SOURCE5 554 1.6769
+ angle_coeff @angle:nd-cc-no harmonic 108.240 122.750 # SOURCE4_SOURCE5 80 0.3006
+ angle_coeff @angle:nd-cc-oh harmonic 112.660 121.120 # CORR_SOURCE5 31 1.3923
+ angle_coeff @angle:nd-cc-os harmonic 114.076 116.740 # CORR_SOURCE5 156 2.0183
+ angle_coeff @angle:nd-cc-sh harmonic 79.198 124.970 # SOURCE4_SOURCE5 18 0.8493
+ angle_coeff @angle:nd-cc-ss harmonic 83.264 114.510 # SOURCE3 8 0.3449
+ angle_coeff @angle:nd-cc-sx harmonic 76.768 127.740 # SOURCE4_SOURCE5 33 0.6804
+ angle_coeff @angle:nd-cc-sy harmonic 79.255 123.030 # SOURCE4_SOURCE5 33 1.1587
+ angle_coeff @angle:ne-cc-ss harmonic 81.707 117.030 # SOURCE4_SOURCE5 17 0.2106
+ angle_coeff @angle:nh-cc-nh harmonic 111.696 115.960 # SOURCE3 1
+ angle_coeff @angle:nh-cc-os harmonic 111.815 116.680 # CORR_SOURCE5 36 0.7439
+ angle_coeff @angle:nh-cc-ss harmonic 80.147 121.810 # CORR_SOURCE5 128 1.0728
+ angle_coeff @angle:n-cc-n2 harmonic 112.932 119.420 # SOURCE4_SOURCE5 28 1.2985
+ angle_coeff @angle:n-cc-na harmonic 108.295 122.120 # CORR_SOURCE5 15 1.1276
+ angle_coeff @angle:n-cc-nc harmonic 106.932 126.230 # CORR_SOURCE5 118 0.4381
+ angle_coeff @angle:n-cc-nd harmonic 110.304 123.000 # CORR_SOURCE5 354 1.4352
+ angle_coeff @angle:n-cc-nh harmonic 110.935 116.940 # CORR_SOURCE5 126 0.5956
+ angle_coeff @angle:no-cc-os harmonic 109.068 117.550 # SOURCE4_SOURCE5 144 0.2521
+ angle_coeff @angle:no-cc-ss harmonic 79.693 121.060 # SOURCE4_SOURCE5 33 0.2051
+ angle_coeff @angle:n-cc-ss harmonic 79.713 122.880 # CORR_SOURCE5 82 1.5666
+ angle_coeff @angle:c-c-o harmonic 84.325 120.850 # SOURCE4_SOURCE5 712 2.3365
+ angle_coeff @angle:c-c-oh harmonic 85.170 112.070 # SOURCE3_SOURCE5 45 0.4339
+ angle_coeff @angle:c-c-os harmonic 85.272 111.410 # SOURCE4_SOURCE5 34 0.4577
+ angle_coeff @angle:os-cc-ss harmonic 81.124 119.280 # SOURCE3_SOURCE5 10 1.6753
+ angle_coeff @angle:ss-cc-ss harmonic 63.639 121.370 # CORR 22
+ angle_coeff @angle:ss-cc-sy harmonic 63.048 121.700 # CORR_SOURCE5 43 0.4842
+ angle_coeff @angle:cx-c-cx harmonic 87.506 64.600 # SOURCE2 1
+ angle_coeff @angle:cx-c-n harmonic 85.409 114.530 # SOURCE4_SOURCE5 60 1.3306
+ angle_coeff @angle:cx-c-o harmonic 85.839 122.750 # SOURCE4_SOURCE5 366 2.2300
+ angle_coeff @angle:cx-c-oh harmonic 86.840 112.520 # SOURCE4_SOURCE5 43 1.3576
+ angle_coeff @angle:cx-c-os harmonic 87.109 111.390 # SOURCE4_SOURCE5 64 2.0118
+ angle_coeff @angle:cy-c-cy harmonic 70.855 91.910 # SOURCE2_SOURCE5 12 0.9858
+ angle_coeff @angle:cy-c-n harmonic 93.471 91.560 # SOURCE4_SOURCE5 619 0.5374
+ angle_coeff @angle:cy-c-o harmonic 79.625 135.160 # SOURCE4_SOURCE5 665 1.3860
+ angle_coeff @angle:cy-c-oh harmonic 85.029 112.180 # SOURCE4_SOURCE5 17 0.7869
+ angle_coeff @angle:cy-c-os harmonic 92.339 94.790 # SOURCE4_SOURCE5 25 0.5353
+ angle_coeff @angle:c2-cd-c3 harmonic 65.262 126.110 # SOURCE3 2
+ angle_coeff @angle:c2-cd-ca harmonic 66.952 124.420 # CORR_SOURCE5 25 1.8245
+ angle_coeff @angle:c2-cd-cc harmonic 71.286 117.020 # SOURCE3 2
+ angle_coeff @angle:c2-cd-cd harmonic 68.308 122.190 # CORR_SOURCE5 46 2.3853
+ angle_coeff @angle:c2-cd-ha harmonic 49.231 122.720 # SOURCE3 2
+ angle_coeff @angle:c2-cd-n harmonic 86.150 124.910 # SOURCE3_SOURCE5 5 1.6803
+ angle_coeff @angle:c2-cd-os harmonic 87.991 121.420 # CORR_SOURCE5 24 0.9570
+ angle_coeff @angle:c3-cd-ca harmonic 63.318 126.520 # CORR_SOURCE5 370 1.8946
+ angle_coeff @angle:c3-cd-cc harmonic 66.802 119.450 # SOURCE3 35 8.2040
+ angle_coeff @angle:c3-cd-cd harmonic 66.709 115.970 # SOURCE3 4 3.0507
+ angle_coeff @angle:c3-cd-ce harmonic 67.395 117.840 # CORR 2
+ angle_coeff @angle:c3-cd-ha harmonic 45.517 121.520 # SOURCE3 32 3.2091
+ angle_coeff @angle:c3-cd-n2 harmonic 83.336 125.690 # CORR_SOURCE5 12 1.9935
+ angle_coeff @angle:c3-cd-n harmonic 83.558 119.190 # CORR_SOURCE5 107 2.1078
+ angle_coeff @angle:c3-cd-na harmonic 82.356 122.730 # CORR_SOURCE5 961 1.6482
+ angle_coeff @angle:c3-cd-nc harmonic 83.886 122.410 # CORR_SOURCE5 653 1.6992
+ angle_coeff @angle:c3-cd-nd harmonic 83.215 120.950 # CORR_SOURCE5 456 0.8756
+ angle_coeff @angle:c3-cd-os harmonic 84.855 116.800 # CORR_SOURCE5 306 0.8990
+ angle_coeff @angle:c3-cd-ss harmonic 62.656 121.530 # CORR_SOURCE5 270 1.0948
+ angle_coeff @angle:ca-cd-cc harmonic 69.802 113.510 # SOURCE3 26 7.4229
+ angle_coeff @angle:ca-cd-cd harmonic 69.336 111.040 # SOURCE3 9 7.9455
+ angle_coeff @angle:ca-cd-ce harmonic 66.694 124.900 # SOURCE4_SOURCE5 41 1.7178
+ angle_coeff @angle:ca-cd-h4 harmonic 45.368 129.250 # SOURCE3_SOURCE5 54 1.5632
+ angle_coeff @angle:ca-cd-ha harmonic 46.300 124.040 # SOURCE3 34 3.6691
+ angle_coeff @angle:ca-cd-n harmonic 85.642 117.670 # CORR 18
+ angle_coeff @angle:ca-cd-na harmonic 83.626 123.450 # SOURCE4 39 1.9138
+ angle_coeff @angle:ca-cd-nc harmonic 85.294 123.240 # CORR_SOURCE5 246 2.3557
+ angle_coeff @angle:ca-cd-nd harmonic 84.897 120.590 # CORR_SOURCE5 224 1.0853
+ angle_coeff @angle:ca-cd-oh harmonic 86.577 117.550 # CORR_SOURCE5 35 1.9318
+ angle_coeff @angle:ca-cd-os harmonic 87.229 114.750 # CORR_SOURCE5 247 2.0579
+ angle_coeff @angle:ca-cd-ss harmonic 63.408 120.800 # CORR_SOURCE5 80 2.1212
+ angle_coeff @angle:c-cd-c2 harmonic 67.513 121.170 # CORR_SOURCE5 28 1.6484
+ angle_coeff @angle:c-cd-c3 harmonic 65.378 117.760 # CORR_SOURCE5 566 1.9588
+ angle_coeff @angle:c-cd-c harmonic 65.240 121.070 # CORR_SOURCE5 128 0.8902
+ angle_coeff @angle:c-cd-ca harmonic 65.005 122.950 # SOURCE3 1
+ angle_coeff @angle:c-cd-cc harmonic 67.187 121.350 # CORR_SOURCE5 3554 2.2084
+ angle_coeff @angle:cc-cd-cc harmonic 70.027 120.080 # CORR_SOURCE5 119 1.6139
+ angle_coeff @angle:cc-cd-cd harmonic 70.348 114.190 # SOURCE3 517 6.5960
+ angle_coeff @angle:cc-cd-cf harmonic 65.759 128.050 # CORR_SOURCE5 350 2.4628
+ angle_coeff @angle:cc-cd-ch harmonic 67.080 125.790 # SOURCE4_SOURCE5 84 1.6445
+ angle_coeff @angle:cc-cd-cl harmonic 71.687 123.410 # CORR_SOURCE5 115 2.1217
+ angle_coeff @angle:cc-cd-cy harmonic 65.987 122.050 # SOURCE4_SOURCE5 22 0.8483
+ angle_coeff @angle:c-cd-cd harmonic 65.674 122.690 # SOURCE3 2
+ angle_coeff @angle:c-cd-cf harmonic 65.406 121.570 # CORR_SOURCE5 29 1.1305
+ angle_coeff @angle:cc-cd-h4 harmonic 47.759 128.480 # SOURCE3_SOURCE5 3291 2.3189
+ angle_coeff @angle:cc-cd-ha harmonic 49.040 121.760 # SOURCE3_SOURCE5 4433 1.8701
+ angle_coeff @angle:c-cd-cl harmonic 72.591 116.380 # CORR_SOURCE5 50 1.2099
+ angle_coeff @angle:cc-cd-n harmonic 86.990 121.330 # SOURCE3_SOURCE5 821 1.9126
+ angle_coeff @angle:cc-cd-na harmonic 92.653 106.990 # SOURCE3_SOURCE5 3003 2.3845
+ angle_coeff @angle:cc-cd-nc harmonic 88.069 123.820 # SOURCE4_SOURCE5 28 0.3678
+ angle_coeff @angle:cc-cd-nd harmonic 91.057 111.650 # CORR_SOURCE5 1656 1.8430
+ angle_coeff @angle:cc-cd-nh harmonic 86.331 123.840 # CORR_SOURCE5 152 2.2360
+ angle_coeff @angle:cc-cd-oh harmonic 87.177 123.780 # CORR_SOURCE5 251 1.1988
+ angle_coeff @angle:cc-cd-os harmonic 87.957 120.300 # SOURCE3 64 5.4354
+ angle_coeff @angle:cc-cd-ss harmonic 66.887 111.550 # CORR_SOURCE5 1048 1.8648
+ angle_coeff @angle:cc-cd-sy harmonic 62.501 124.550 # CORR_SOURCE5 56 1.7107
+ angle_coeff @angle:cd-cd-cd harmonic 70.129 110.700 # SOURCE3 54 3.4091
+ angle_coeff @angle:cd-cd-ce harmonic 68.022 122.720 # CORR_SOURCE5 66 1.9701
+ angle_coeff @angle:cd-cd-cf harmonic 64.853 127.060 # CORR_SOURCE5 61 2.3233
+ angle_coeff @angle:cd-cd-ch harmonic 65.805 125.910 # CORR_SOURCE5 41 1.1646
+ angle_coeff @angle:cd-cd-cy harmonic 64.938 122.040 # SOURCE4_SOURCE5 13 0.6868
+ angle_coeff @angle:cd-cd-h4 harmonic 46.348 127.960 # SOURCE3_SOURCE5 391 2.1732
+ angle_coeff @angle:cd-cd-ha harmonic 47.634 121.070 # CORR_SOURCE5 2414 2.2010
+ angle_coeff @angle:cd-cd-n2 harmonic 87.356 122.210 # CORR_SOURCE5 37 1.6493
+ angle_coeff @angle:cd-cd-n harmonic 85.753 119.890 # SOURCE3 36 0.2095
+ angle_coeff @angle:cd-cd-na harmonic 86.536 117.770 # SOURCE3_SOURCE5 832 1.6037
+ angle_coeff @angle:cd-cd-nc harmonic 90.306 112.560 # SOURCE3 141 4.2871
+ angle_coeff @angle:cd-cd-nd harmonic 85.332 121.980 # CORR_SOURCE5 141 1.9633
+ angle_coeff @angle:cd-cd-nh harmonic 86.018 119.720 # CORR_SOURCE5 348 1.7785
+ angle_coeff @angle:cd-cd-oh harmonic 86.201 121.270 # CORR_SOURCE5 11 2.2744
+ angle_coeff @angle:cd-cd-os harmonic 87.213 117.340 # CORR_SOURCE5 217 1.9304
+ angle_coeff @angle:cd-cd-pc harmonic 84.517 115.360 # SOURCE3 84 3.2889
+ angle_coeff @angle:cd-cd-ss harmonic 63.877 120.210 # CORR_SOURCE5 52 2.1160
+ angle_coeff @angle:ce-cd-nd harmonic 86.641 123.980 # SOURCE4_SOURCE5 10 2.4097
+ angle_coeff @angle:cf-cd-na harmonic 83.371 124.350 # CORR_SOURCE5 87 1.3591
+ angle_coeff @angle:cf-cd-nc harmonic 85.887 121.700 # CORR_SOURCE5 58 1.4179
+ angle_coeff @angle:cf-cd-nd harmonic 84.769 121.100 # CORR_SOURCE5 43 1.2959
+ angle_coeff @angle:cf-cd-os harmonic 85.796 118.760 # CORR_SOURCE5 92 1.3159
+ angle_coeff @angle:cf-cd-ss harmonic 63.222 121.580 # CORR_SOURCE5 54 1.3126
+ angle_coeff @angle:c-cd-h4 harmonic 47.105 118.190 # SOURCE4_SOURCE5 16 0.2226
+ angle_coeff @angle:c-cd-ha harmonic 47.405 116.640 # SOURCE3_SOURCE5 896 1.3075
+ angle_coeff @angle:cl-cd-nc harmonic 90.963 122.070 # CORR_SOURCE5 19 1.6973
+ angle_coeff @angle:c-cd-n2 harmonic 85.228 123.930 # CORR_SOURCE5 6 0.0993
+ angle_coeff @angle:c-cd-n harmonic 85.713 116.370 # CORR_SOURCE5 41 2.4875
+ angle_coeff @angle:c-cd-nc harmonic 85.323 121.880 # CORR_SOURCE5 54 2.0672
+ angle_coeff @angle:c-cd-nd harmonic 83.549 123.320 # CORR_SOURCE5 27 2.2025
+ angle_coeff @angle:c-cd-oh harmonic 87.608 113.660 # CORR_SOURCE5 190 1.6462
+ angle_coeff @angle:c-cd-os harmonic 85.149 119.260 # CORR_SOURCE5 104 2.4145
+ angle_coeff @angle:h4-cd-n harmonic 62.742 115.690 # SOURCE3_SOURCE5 425 0.9142
+ angle_coeff @angle:h4-cd-na harmonic 61.487 120.530 # SOURCE3_SOURCE5 1801 1.3882
+ angle_coeff @angle:h4-cd-nc harmonic 64.296 118.470 # SOURCE3_SOURCE5 435 1.3360
+ angle_coeff @angle:h4-cd-nd harmonic 61.716 121.140 # SOURCE3_SOURCE5 574 0.5658
+ angle_coeff @angle:h4-cd-os harmonic 63.640 114.900 # SOURCE3_SOURCE5 456 0.8638
+ angle_coeff @angle:h4-cd-ss harmonic 42.456 119.970 # SOURCE3_SOURCE5 496 0.7119
+ angle_coeff @angle:h5-cd-n harmonic 62.738 115.700 # CORR_SOURCE5 41 0.7665
+ angle_coeff @angle:h5-cd-na harmonic 61.227 121.550 # SOURCE3_SOURCE5 1138 0.7136
+ angle_coeff @angle:h5-cd-nc harmonic 62.462 125.520 # SOURCE3_SOURCE5 1309 0.7276
+ angle_coeff @angle:h5-cd-nd harmonic 61.266 122.920 # SOURCE3_SOURCE5 136 0.3532
+ angle_coeff @angle:h5-cd-os harmonic 63.111 116.830 # SOURCE3_SOURCE5 42 1.3051
+ angle_coeff @angle:h5-cd-ss harmonic 42.271 121.020 # SOURCE3_SOURCE5 46 0.6462
+ angle_coeff @angle:ha-cd-na harmonic 61.218 121.500 # SOURCE2 1
+ angle_coeff @angle:ha-cd-nc harmonic 64.154 118.880 # SOURCE3 20 2.8923
+ angle_coeff @angle:ha-cd-nd harmonic 62.898 116.540 # SOURCE3 5 1.4482
+ angle_coeff @angle:ha-cd-os harmonic 64.764 110.860 # SOURCE3 7 1.3846
+ angle_coeff @angle:ha-cd-pc harmonic 54.856 121.760 # SOURCE3 84 2.2216
+ angle_coeff @angle:ha-cd-ss harmonic 42.168 121.640 # SOURCE2 5
+ angle_coeff @angle:na-cd-nc harmonic 115.504 112.220 # SOURCE3_SOURCE5 2726 1.5103
+ angle_coeff @angle:na-cd-nd harmonic 108.812 121.950 # CORR_SOURCE5 321 1.6221
+ angle_coeff @angle:na-cd-nh harmonic 110.794 117.280 # SOURCE4_SOURCE5 100 1.6359
+ angle_coeff @angle:na-cd-ss harmonic 83.703 111.460 # SOURCE4 20 0.8600
+ angle_coeff @angle:nc-cd-nd harmonic 114.185 115.830 # CORR_SOURCE5 309 1.2424
+ angle_coeff @angle:nc-cd-nh harmonic 111.697 120.650 # SOURCE3_SOURCE5 554 1.6769
+ angle_coeff @angle:nc-cd-oh harmonic 112.660 121.120 # CORR_SOURCE5 31 1.3923
+ angle_coeff @angle:nc-cd-os harmonic 114.076 116.740 # CORR_SOURCE5 156 2.0183
+ angle_coeff @angle:nc-cd-ss harmonic 83.264 114.510 # SOURCE3 8 0.3449
+ angle_coeff @angle:nd-cd-nd harmonic 107.603 125.700 # SOURCE4_SOURCE5 31 0.5900
+ angle_coeff @angle:nd-cd-nh harmonic 111.255 117.230 # CORR_SOURCE5 51 1.7463
+ angle_coeff @angle:nd-cd-ss harmonic 79.922 122.640 # SOURCE3_SOURCE5 10 1.3100
+ angle_coeff @angle:nh-cd-nh harmonic 111.696 115.960 # SOURCE3 1
+ angle_coeff @angle:nh-cd-os harmonic 111.815 116.680 # CORR_SOURCE5 36 0.7439
+ angle_coeff @angle:nh-cd-ss harmonic 80.147 121.810 # CORR_SOURCE5 128 1.0728
+ angle_coeff @angle:n-cd-na harmonic 108.295 122.120 # CORR_SOURCE5 15 1.1276
+ angle_coeff @angle:n-cd-nc harmonic 110.304 123.000 # CORR_SOURCE5 354 1.4352
+ angle_coeff @angle:n-cd-nd harmonic 106.932 126.230 # CORR_SOURCE5 118 0.4381
+ angle_coeff @angle:n-cd-nh harmonic 110.935 116.940 # CORR_SOURCE5 126 0.5956
+ angle_coeff @angle:n-cd-ss harmonic 79.713 122.880 # CORR_SOURCE5 82 1.5666
+ angle_coeff @angle:oh-cd-os harmonic 115.442 111.610 # SOURCE4_SOURCE5 12 1.1909
+ angle_coeff @angle:os-cd-ss harmonic 81.124 119.280 # SOURCE3_SOURCE5 10 1.6753
+ angle_coeff @angle:ss-cd-ss harmonic 63.639 121.370 # CORR 22
+ angle_coeff @angle:ss-cd-sy harmonic 63.048 121.700 # CORR_SOURCE5 43 0.4842
+ angle_coeff @angle:c2-ce-c3 harmonic 66.042 122.530 # SOURCE3_SOURCE5 882 1.9288
+ angle_coeff @angle:c2-ce-ca harmonic 67.362 121.780 # SOURCE3_SOURCE5 11 1.7099
+ angle_coeff @angle:c2-ce-cc harmonic 67.560 123.320 # CORR_SOURCE5 132 1.9068
+ angle_coeff @angle:c2-ce-ce harmonic 67.482 123.260 # SOURCE3_SOURCE5 791 1.8772
+ angle_coeff @angle:c2-ce-cg harmonic 68.647 122.090 # CORR_SOURCE5 54 1.3612
+ angle_coeff @angle:c2-ce-cl harmonic 72.080 119.760 # SOURCE4_SOURCE5 62 1.3986
+ angle_coeff @angle:c2-ce-h4 harmonic 49.154 124.550 # SOURCE4_SOURCE5 43 1.6498
+ angle_coeff @angle:c2-ce-ha harmonic 50.126 119.940 # SOURCE3_SOURCE5 1439 1.4338
+ angle_coeff @angle:c2-ce-n1 harmonic 91.289 118.230 # SOURCE4_SOURCE5 18 0.9047
+ angle_coeff @angle:c2-ce-n2 harmonic 88.228 128.700 # SOURCE3 1
+ angle_coeff @angle:c2-ce-na harmonic 87.216 119.190 # SOURCE4_SOURCE5 10 0.8452
+ angle_coeff @angle:c2-ce-ne harmonic 88.464 118.320 # SOURCE3 7 1.0468
+ angle_coeff @angle:c2-ce-oh harmonic 87.984 123.700 # SOURCE4_SOURCE5 27 1.7525
+ angle_coeff @angle:c2-ce-p2 harmonic 81.422 118.240 # SOURCE3 1
+ angle_coeff @angle:c2-ce-pe harmonic 81.089 118.760 # SOURCE3 8 2.3984
+ angle_coeff @angle:c2-ce-px harmonic 80.647 119.720 # SOURCE3 6 0.5213
+ angle_coeff @angle:c2-ce-py harmonic 80.419 122.180 # SOURCE3_SOURCE5 12 1.9482
+ angle_coeff @angle:c2-ce-sx harmonic 63.052 119.210 # SOURCE3_SOURCE5 14 0.9863
+ angle_coeff @angle:c2-ce-sy harmonic 63.705 120.200 # SOURCE3_SOURCE5 17 1.3599
+ angle_coeff @angle:c3-ce-ca harmonic 64.464 119.240 # CORR_SOURCE5 312 1.7689
+ angle_coeff @angle:c3-ce-cc harmonic 65.246 118.030 # CORR_SOURCE5 77 1.5840
+ angle_coeff @angle:c3-ce-ce harmonic 65.430 117.120 # CORR_SOURCE5 524 1.4790
+ angle_coeff @angle:c3-ce-cf harmonic 65.999 122.380 # CORR_SOURCE5 490 2.0752
+ angle_coeff @angle:c3-ce-cg harmonic 66.008 117.220 # SOURCE4_SOURCE5 34 1.7153
+ angle_coeff @angle:c3-ce-n2 harmonic 83.839 122.730 # CORR_SOURCE5 149 1.8752
+ angle_coeff @angle:c3-ce-nf harmonic 84.370 120.680 # SOURCE4_SOURCE5 13 2.1196
+ angle_coeff @angle:c3-ce-nh harmonic 82.726 119.560 # SOURCE4_SOURCE5 10 1.0079
+ angle_coeff @angle:ca-ce-ca harmonic 65.741 117.830 # CORR_SOURCE5 210 0.9675
+ angle_coeff @angle:ca-ce-cc harmonic 66.149 118.130 # CORR_SOURCE5 30 0.7112
+ angle_coeff @angle:ca-ce-ce harmonic 65.684 119.540 # SOURCE4_SOURCE5 32 1.9209
+ angle_coeff @angle:ca-ce-cf harmonic 65.738 127.520 # CORR_SOURCE5 599 1.6916
+ angle_coeff @angle:ca-ce-cl harmonic 72.181 114.590 # SOURCE4_SOURCE5 14 1.1195
+ angle_coeff @angle:ca-ce-h4 harmonic 47.047 116.990 # SOURCE4_SOURCE5 255 1.0051
+ angle_coeff @angle:ca-ce-ha harmonic 47.444 115.130 # CORR_SOURCE5 720 0.9389
+ angle_coeff @angle:ca-ce-n2 harmonic 86.084 120.720 # SOURCE3 1
+ angle_coeff @angle:ca-ce-nf harmonic 85.534 121.710 # CORR_SOURCE5 49 2.1313
+ angle_coeff @angle:ca-ce-nh harmonic 85.466 115.580 # SOURCE4_SOURCE5 240 1.0372
+ angle_coeff @angle:ca-ce-oh harmonic 86.291 116.100 # CORR_SOURCE5 15 0.6417
+ angle_coeff @angle:ca-ce-os harmonic 85.838 115.910 # SOURCE4_SOURCE5 25 1.4247
+ angle_coeff @angle:ca-ce-ss harmonic 63.378 117.520 # SOURCE4_SOURCE5 14 1.2435
+ angle_coeff @angle:c-ce-c2 harmonic 67.566 120.420 # SOURCE3 13 1.8877
+ angle_coeff @angle:c-ce-c3 harmonic 64.889 117.220 # CORR_SOURCE5 558 2.2754
+ angle_coeff @angle:c-ce-c harmonic 64.277 122.230 # CORR_SOURCE5 52 2.1518
+ angle_coeff @angle:c-ce-ca harmonic 65.478 118.280 # SOURCE4_SOURCE5 25 1.6999
+ angle_coeff @angle:cc-ce-cd harmonic 65.259 130.610 # SOURCE4_SOURCE5 24 1.1422
+ angle_coeff @angle:cc-ce-cf harmonic 66.704 126.140 # CORR_SOURCE5 122 1.8142
+ angle_coeff @angle:c-ce-cd harmonic 67.092 120.770 # CORR_SOURCE5 15 1.8896
+ angle_coeff @angle:c-ce-ce harmonic 65.150 120.980 # SOURCE4_SOURCE5 53 2.2319
+ angle_coeff @angle:c-ce-cf harmonic 65.856 126.410 # SOURCE3 2 5.7847
+ angle_coeff @angle:c-ce-cg harmonic 66.500 118.420 # SOURCE4_SOURCE5 49 1.0600
+ angle_coeff @angle:cc-ce-h4 harmonic 47.935 115.680 # SOURCE4_SOURCE5 77 0.8454
+ angle_coeff @angle:cc-ce-ha harmonic 48.006 115.440 # CORR_SOURCE5 179 0.9381
+ angle_coeff @angle:c-ce-cl harmonic 71.821 115.470 # SOURCE4_SOURCE5 25 1.2041
+ angle_coeff @angle:cc-ce-n2 harmonic 86.868 120.960 # CORR_SOURCE5 102 2.2421
+ angle_coeff @angle:cc-ce-nh harmonic 85.299 118.050 # SOURCE4_SOURCE5 21 1.8052
+ angle_coeff @angle:c-ce-cy harmonic 74.704 88.440 # SOURCE4_SOURCE5 53 0.9126
+ angle_coeff @angle:cd-ce-ce harmonic 66.791 124.350 # CORR_SOURCE5 18 1.4583
+ angle_coeff @angle:cd-ce-ha harmonic 50.638 114.950 # CORR_SOURCE5 95 1.4175
+ angle_coeff @angle:ce-ce-ce harmonic 65.416 122.110 # SOURCE3_SOURCE5 9 2.4680
+ angle_coeff @angle:ce-ce-cf harmonic 67.119 124.240 # CORR_SOURCE5 866 1.6941
+ angle_coeff @angle:ce-ce-cl harmonic 71.617 117.220 # SOURCE4_SOURCE5 35 0.8344
+ angle_coeff @angle:ce-ce-h4 harmonic 47.341 118.130 # CORR_SOURCE5 44 1.1161
+ angle_coeff @angle:ce-ce-ha harmonic 47.662 116.650 # SOURCE3_SOURCE5 1159 0.9686
+ angle_coeff @angle:ce-ce-n1 harmonic 84.049 127.150 # CORR 4
+ angle_coeff @angle:ce-ce-n2 harmonic 87.472 118.930 # CORR_SOURCE5 13 1.3210
+ angle_coeff @angle:ce-ce-oh harmonic 86.685 116.850 # SOURCE4_SOURCE5 30 1.7182
+ angle_coeff @angle:cf-ce-cg harmonic 68.252 123.130 # CORR_SOURCE5 115 2.1292
+ angle_coeff @angle:cf-ce-cy harmonic 62.247 137.580 # SOURCE4_SOURCE5 31 0.9919
+ angle_coeff @angle:cf-ce-h4 harmonic 49.339 122.950 # SOURCE4_SOURCE5 23 1.1580
+ angle_coeff @angle:cf-ce-ha harmonic 50.352 118.220 # CORR_SOURCE5 1522 1.3445
+ angle_coeff @angle:cf-ce-n1 harmonic 90.464 119.940 # SOURCE4_SOURCE5 13 1.8896
+ angle_coeff @angle:cf-ce-n harmonic 91.197 108.390 # CORR_SOURCE5 86 1.0066
+ angle_coeff @angle:cf-ce-nh harmonic 87.337 121.380 # SOURCE4_SOURCE5 39 1.7667
+ angle_coeff @angle:cf-ce-oh harmonic 88.551 121.690 # CORR_SOURCE5 37 1.2824
+ angle_coeff @angle:cg-ce-cg harmonic 68.393 116.520 # CORR_SOURCE5 35 1.1031
+ angle_coeff @angle:cg-ce-ha harmonic 48.557 116.460 # CORR_SOURCE5 58 0.6523
+ angle_coeff @angle:cg-ce-n1 harmonic 87.835 119.500 # CORR 2
+ angle_coeff @angle:cg-ce-n2 harmonic 87.851 121.140 # SOURCE4_SOURCE5 14 0.8974
+ angle_coeff @angle:c-ce-ha harmonic 47.000 116.460 # SOURCE3_SOURCE5 1028 1.3091
+ angle_coeff @angle:c-ce-n harmonic 83.338 118.450 # CORR_SOURCE5 213 1.4857
+ angle_coeff @angle:c-ce-nh harmonic 85.341 115.360 # CORR_SOURCE5 28 2.1980
+ angle_coeff @angle:c-ce-oh harmonic 86.196 115.760 # SOURCE4_SOURCE5 20 2.0254
+ angle_coeff @angle:c-ce-os harmonic 86.086 114.670 # SOURCE4_SOURCE5 47 2.1291
+ angle_coeff @angle:h4-ce-n1 harmonic 64.863 116.640 # SOURCE4_SOURCE5 19 0.4343
+ angle_coeff @angle:h4-ce-n2 harmonic 64.393 121.480 # CORR_SOURCE5 257 1.1842
+ angle_coeff @angle:h4-ce-ne harmonic 62.153 115.650 # SOURCE4_SOURCE5 19 1.8165
+ angle_coeff @angle:ha-ce-n1 harmonic 65.106 115.960 # CORR 4
+ angle_coeff @angle:ha-ce-n2 harmonic 64.979 119.510 # SOURCE3 2 0.4623
+ angle_coeff @angle:ha-ce-ne harmonic 61.414 118.590 # SOURCE3 5 1.1113
+ angle_coeff @angle:ha-ce-nh harmonic 62.516 114.990 # CORR 2
+ angle_coeff @angle:ha-ce-p2 harmonic 52.606 120.110 # SOURCE3 1
+ angle_coeff @angle:ha-ce-pe harmonic 52.651 119.330 # SOURCE3 6 0.8966
+ angle_coeff @angle:ha-ce-px harmonic 52.873 117.900 # SOURCE3 6 0.1809
+ angle_coeff @angle:ha-ce-py harmonic 53.346 117.990 # SOURCE3_SOURCE5 11 0.7169
+ angle_coeff @angle:ha-ce-sx harmonic 41.698 115.450 # SOURCE3 3 0.6640
+ angle_coeff @angle:ha-ce-sy harmonic 42.578 114.860 # SOURCE3 3 0.4717
+ angle_coeff @angle:n2-ce-nh harmonic 110.010 125.090 # CORR_SOURCE5 163 1.6803
+ angle_coeff @angle:n2-ce-os harmonic 114.215 117.950 # SOURCE4_SOURCE5 19 0.3524
+ angle_coeff @angle:n2-ce-ss harmonic 81.512 117.230 # SOURCE4 6 2.0518
+ angle_coeff @angle:ne-ce-ne harmonic 106.467 123.870 # SOURCE3 1
+ angle_coeff @angle:ne-ce-nh harmonic 111.319 113.640 # SOURCE4_SOURCE5 41 1.4024
+ angle_coeff @angle:nf-ce-nh harmonic 112.342 119.270 # SOURCE4_SOURCE5 23 1.5487
+ angle_coeff @angle:pe-ce-pe harmonic 97.908 129.790 # SOURCE3 1
+ angle_coeff @angle:py-ce-py harmonic 108.039 108.060 # SOURCE3 1
+ angle_coeff @angle:sx-ce-sx harmonic 61.727 120.320 # SOURCE3 1
+ angle_coeff @angle:sy-ce-sy harmonic 62.867 119.970 # SOURCE3 1
+ angle_coeff @angle:c2-cf-c3 harmonic 66.048 122.530 # SOURCE3_SOURCE5 875 1.9359
+ angle_coeff @angle:c2-cf-ca harmonic 67.362 121.780 # SOURCE3_SOURCE5 5 1.1712
+ angle_coeff @angle:c2-cf-cd harmonic 67.560 123.320 # CORR_SOURCE5 132 1.9068
+ angle_coeff @angle:c2-cf-cf harmonic 67.482 123.260 # SOURCE3_SOURCE5 779 1.8961
+ angle_coeff @angle:c2-cf-ch harmonic 68.647 122.090 # CORR_SOURCE5 54 1.3612
+ angle_coeff @angle:c2-cf-ha harmonic 50.126 119.940 # SOURCE3_SOURCE5 1393 1.4017
+ angle_coeff @angle:c2-cf-n2 harmonic 88.228 128.700 # SOURCE3 1
+ angle_coeff @angle:c2-cf-nf harmonic 88.464 118.320 # SOURCE3 7
+ angle_coeff @angle:c2-cf-p2 harmonic 81.422 118.240 # SOURCE3 1
+ angle_coeff @angle:c2-cf-pf harmonic 81.089 118.760 # SOURCE3 8
+ angle_coeff @angle:c2-cf-px harmonic 80.647 119.720 # SOURCE3 6
+ angle_coeff @angle:c2-cf-py harmonic 80.419 122.180 # SOURCE3_SOURCE5 7 1.0992
+ angle_coeff @angle:c2-cf-sx harmonic 63.052 119.210 # SOURCE3_SOURCE5 9 1.0588
+ angle_coeff @angle:c2-cf-sy harmonic 63.705 120.200 # SOURCE3_SOURCE5 12 1.7015
+ angle_coeff @angle:c3-cf-ca harmonic 64.468 119.240 # CORR_SOURCE5 312 1.7689
+ angle_coeff @angle:c3-cf-cd harmonic 65.251 118.030 # CORR_SOURCE5 77 1.5840
+ angle_coeff @angle:c3-cf-ce harmonic 66.005 122.380 # CORR_SOURCE5 490 2.0752
+ angle_coeff @angle:c3-cf-cf harmonic 65.435 117.120 # CORR_SOURCE5 524 1.4790
+ angle_coeff @angle:c3-cf-n2 harmonic 83.846 122.730 # CORR_SOURCE5 149 1.8752
+ angle_coeff @angle:ca-cf-ca harmonic 65.741 117.830 # CORR_SOURCE5 210 0.9675
+ angle_coeff @angle:ca-cf-cc harmonic 64.611 130.880 # SOURCE4_SOURCE5 41 1.2386
+ angle_coeff @angle:ca-cf-cd harmonic 66.149 118.130 # CORR_SOURCE5 30 0.7112
+ angle_coeff @angle:ca-cf-ce harmonic 65.738 127.520 # CORR_SOURCE5 599 1.6916
+ angle_coeff @angle:ca-cf-ha harmonic 47.444 115.130 # CORR_SOURCE5 720 0.9389
+ angle_coeff @angle:ca-cf-n2 harmonic 86.084 120.720 # SOURCE3 1
+ angle_coeff @angle:ca-cf-ne harmonic 85.534 121.710 # CORR_SOURCE5 49 2.1313
+ angle_coeff @angle:ca-cf-oh harmonic 86.291 116.100 # CORR_SOURCE5 15 0.6417
+ angle_coeff @angle:c-cf-c2 harmonic 67.566 120.420 # SOURCE3 13
+ angle_coeff @angle:c-cf-c3 harmonic 64.893 117.220 # CORR_SOURCE5 558 2.2754
+ angle_coeff @angle:c-cf-c harmonic 64.277 122.230 # CORR_SOURCE5 52 2.1518
+ angle_coeff @angle:c-cf-cc harmonic 67.092 120.770 # CORR_SOURCE5 15 1.8896
+ angle_coeff @angle:cc-cf-cf harmonic 66.791 124.350 # CORR_SOURCE5 18 1.4583
+ angle_coeff @angle:c-cf-cd harmonic 66.092 117.820 # SOURCE4_SOURCE5 29 1.0204
+ angle_coeff @angle:c-cf-ce harmonic 65.856 126.410 # SOURCE3 2
+ angle_coeff @angle:cc-cf-ha harmonic 50.638 114.950 # CORR_SOURCE5 95 1.4175
+ angle_coeff @angle:cd-cf-ce harmonic 66.704 126.140 # CORR_SOURCE5 122 1.8142
+ angle_coeff @angle:cd-cf-ha harmonic 48.006 115.440 # CORR_SOURCE5 179 0.9381
+ angle_coeff @angle:cd-cf-n2 harmonic 86.868 120.960 # CORR_SOURCE5 102 2.2421
+ angle_coeff @angle:ce-cf-cf harmonic 67.119 124.240 # CORR_SOURCE5 866 1.6941
+ angle_coeff @angle:ce-cf-ch harmonic 68.252 123.130 # CORR_SOURCE5 115 2.1292
+ angle_coeff @angle:ce-cf-ha harmonic 50.352 118.220 # CORR_SOURCE5 1522 1.3445
+ angle_coeff @angle:ce-cf-n harmonic 91.197 108.390 # CORR_SOURCE5 86 1.0066
+ angle_coeff @angle:ce-cf-oh harmonic 88.551 121.690 # CORR_SOURCE5 37 1.2824
+ angle_coeff @angle:cf-cf-cf harmonic 65.416 122.110 # SOURCE3_SOURCE5 9 2.4680
+ angle_coeff @angle:cf-cf-h4 harmonic 47.341 118.130 # CORR_SOURCE5 44 1.1161
+ angle_coeff @angle:cf-cf-ha harmonic 47.662 116.650 # SOURCE3_SOURCE5 1159 0.9686
+ angle_coeff @angle:cf-cf-n1 harmonic 84.049 127.150 # CORR 4
+ angle_coeff @angle:cf-cf-n2 harmonic 87.472 118.930 # CORR_SOURCE5 13 1.3210
+ angle_coeff @angle:c-cf-ha harmonic 47.000 116.460 # SOURCE3_SOURCE5 1028 1.3091
+ angle_coeff @angle:ch-cf-ch harmonic 68.393 116.520 # CORR_SOURCE5 35 1.1031
+ angle_coeff @angle:ch-cf-ha harmonic 48.557 116.460 # CORR_SOURCE5 58 0.6523
+ angle_coeff @angle:ch-cf-n1 harmonic 87.835 119.500 # CORR 2
+ angle_coeff @angle:c-cf-n2 harmonic 88.177 114.410 # SOURCE4_SOURCE5 13 1.4243
+ angle_coeff @angle:c-cf-n harmonic 83.338 118.450 # CORR_SOURCE5 213 1.4857
+ angle_coeff @angle:c-cf-nh harmonic 85.341 115.360 # CORR_SOURCE5 28 2.1980
+ angle_coeff @angle:f-c-f harmonic 123.826 107.350 # SOURCE2 2 0.2500
+ angle_coeff @angle:h4-cf-n2 harmonic 64.393 121.480 # CORR_SOURCE5 257 1.1842
+ angle_coeff @angle:h4-cf-ne harmonic 64.320 120.560 # SOURCE4_SOURCE5 39 0.8435
+ angle_coeff @angle:ha-cf-n1 harmonic 65.106 115.960 # CORR 4
+ angle_coeff @angle:ha-cf-n2 harmonic 64.979 119.510 # SOURCE3 2
+ angle_coeff @angle:ha-cf-nf harmonic 61.414 118.590 # SOURCE3 5
+ angle_coeff @angle:ha-cf-nh harmonic 62.516 114.990 # CORR 2
+ angle_coeff @angle:ha-cf-p2 harmonic 52.606 120.110 # SOURCE3 1
+ angle_coeff @angle:ha-cf-pf harmonic 52.651 119.330 # SOURCE3 6
+ angle_coeff @angle:ha-cf-px harmonic 52.873 117.900 # SOURCE3 6
+ angle_coeff @angle:ha-cf-py harmonic 53.346 117.990 # SOURCE3_SOURCE5 8 0.8708
+ angle_coeff @angle:ha-cf-sx harmonic 41.698 115.450 # SOURCE3 3
+ angle_coeff @angle:ha-cf-sy harmonic 42.578 114.860 # SOURCE3 3
+ angle_coeff @angle:n2-cf-nh harmonic 110.010 125.090 # CORR_SOURCE5 163 1.6803
+ angle_coeff @angle:nf-cf-nf harmonic 106.467 123.870 # SOURCE3 1
+ angle_coeff @angle:f-c-o harmonic 118.196 123.440 # SOURCE3 1
+ angle_coeff @angle:pf-cf-pf harmonic 97.908 129.790 # SOURCE3 1
+ angle_coeff @angle:py-cf-py harmonic 108.039 108.060 # SOURCE3 1
+ angle_coeff @angle:f-c-s harmonic 84.396 124.000 # SOURCE2 1
+ angle_coeff @angle:sx-cf-sx harmonic 61.727 120.320 # SOURCE3 1
+ angle_coeff @angle:sy-cf-sy harmonic 62.867 119.970 # SOURCE3 1
+ angle_coeff @angle:c1-cg-ca harmonic 58.572 179.570 # CORR_SOURCE5 38 0.4711
+ angle_coeff @angle:c1-cg-cc harmonic 58.934 178.610 # SOURCE4_SOURCE5 13 0.3677
+ angle_coeff @angle:c1-cg-ce harmonic 58.989 178.050 # CORR_SOURCE5 15 0.1905
+ angle_coeff @angle:c1-cg-cg harmonic 60.378 179.670 # CORR_SOURCE5 90 0.1487
+ angle_coeff @angle:c1-cg-ne harmonic 79.305 170.020 # SOURCE3 4 1.1724
+ angle_coeff @angle:c1-cg-pe harmonic 75.149 173.290 # SOURCE3 11 4.9305
+ angle_coeff @angle:ca-cg-ch harmonic 58.741 179.430 # CORR_SOURCE5 40 0.6103
+ angle_coeff @angle:ca-cg-n1 harmonic 74.346 179.490 # CORR_SOURCE5 186 0.6659
+ angle_coeff @angle:c-cg-c1 harmonic 58.113 179.140 # SOURCE3 2
+ angle_coeff @angle:cc-cg-n1 harmonic 74.809 178.620 # CORR_SOURCE5 43 0.6454
+ angle_coeff @angle:ce-cg-ch harmonic 59.157 177.940 # CORR 17
+ angle_coeff @angle:ce-cg-n1 harmonic 74.894 177.970 # CORR_SOURCE5 184 1.2220
+ angle_coeff @angle:n1-cg-ne harmonic 99.946 174.030 # CORR_SOURCE5 30 0.6173
+ angle_coeff @angle:h4-c-o harmonic 66.570 120.700 # SOURCE4_SOURCE5 491 0.4811
+ angle_coeff @angle:h5-c-n harmonic 63.496 112.160 # SOURCE4_SOURCE5 98 0.3632
+ angle_coeff @angle:h5-c-o harmonic 65.930 123.650 # SOURCE4_SOURCE5 150 0.7654
+ angle_coeff @angle:ha-c-ha harmonic 37.443 115.610 # SOURCE3 4 0.0458
+ angle_coeff @angle:ha-c-i harmonic 38.168 110.580 # SOURCE3 1
+ angle_coeff @angle:ha-c-n harmonic 63.490 112.370 # SOURCE3 4 0.6424
+ angle_coeff @angle:ha-c-o harmonic 66.484 121.940 # SOURCE3 51 2.3235
+ angle_coeff @angle:ha-c-oh harmonic 64.638 111.820 # SOURCE3 4 1.9375
+ angle_coeff @angle:ha-c-os harmonic 64.813 110.340 # SOURCE3 8 1.9344
+ angle_coeff @angle:ha-c-s harmonic 44.760 119.560 # SOURCE3 3 0.7586
+ angle_coeff @angle:c1-ch-ca harmonic 58.522 179.570 # CORR_SOURCE5 38 0.4711
+ angle_coeff @angle:c1-ch-cf harmonic 58.938 178.050 # CORR_SOURCE5 15 0.1905
+ angle_coeff @angle:c1-ch-ch harmonic 60.316 179.670 # CORR_SOURCE5 90 0.1487
+ angle_coeff @angle:c1-ch-nf harmonic 79.216 170.020 # SOURCE3 4
+ angle_coeff @angle:c1-ch-pf harmonic 75.117 173.290 # SOURCE3 11
+ angle_coeff @angle:ca-ch-cg harmonic 58.741 179.430 # CORR_SOURCE5 40 0.6103
+ angle_coeff @angle:ca-ch-n1 harmonic 74.346 179.490 # CORR_SOURCE5 186 0.6659
+ angle_coeff @angle:c-ch-c1 harmonic 58.066 179.140 # SOURCE3 2
+ angle_coeff @angle:cd-ch-n1 harmonic 74.807 178.630 # CORR_SOURCE5 49 0.3708
+ angle_coeff @angle:cf-ch-cg harmonic 59.157 177.940 # CORR 17
+ angle_coeff @angle:cf-ch-n1 harmonic 74.894 177.970 # CORR_SOURCE5 184 1.2220
+ angle_coeff @angle:cg-ch-ch harmonic 60.571 179.580 # SOURCE4_SOURCE5 55 0.2973
+ angle_coeff @angle:n1-ch-nf harmonic 99.946 174.030 # CORR_SOURCE5 30 0.6173
+ angle_coeff @angle:i-c-i harmonic 65.372 116.450 # SOURCE3 1
+ angle_coeff @angle:i-c-o harmonic 71.718 122.020 # SOURCE3 4 1.2961
+ angle_coeff @angle:f-cl-f harmonic 0.000 87.500 # SOURCE2 1
+ angle_coeff @angle:n2-c-n2 harmonic 110.771 110.310 # SOURCE3 1
+ angle_coeff @angle:n2-c-o harmonic 111.836 122.500 # SOURCE3 1
+ angle_coeff @angle:n4-c-n4 harmonic 99.803 114.640 # SOURCE3 1
+ angle_coeff @angle:n4-c-o harmonic 106.610 118.830 # SOURCE3 4 3.8516
+ angle_coeff @angle:nc-c-o harmonic 113.330 123.180 # CORR_SOURCE5 172 1.0508
+ angle_coeff @angle:nd-c-o harmonic 113.330 123.180 # CORR_SOURCE5 172 1.0508
+ angle_coeff @angle:ne-c-ne harmonic 113.088 110.310 # CORR 2
+ angle_coeff @angle:ne-c-o harmonic 111.914 125.810 # CORR_SOURCE5 65 1.1135
+ angle_coeff @angle:nf-c-nf harmonic 113.088 110.310 # CORR 2
+ angle_coeff @angle:nf-c-o harmonic 111.914 125.810 # CORR_SOURCE5 65 1.1135
+ angle_coeff @angle:n-c-n harmonic 112.428 113.560 # SOURCE4_SOURCE5 1747 1.4619
+ angle_coeff @angle:n-c-nc harmonic 110.397 117.110 # CORR_SOURCE5 131 0.7717
+ angle_coeff @angle:n-c-nd harmonic 110.397 117.110 # CORR_SOURCE5 131 0.7717
+ angle_coeff @angle:n-c-ne harmonic 113.600 110.260 # SOURCE4_SOURCE5 25 1.7043
+ angle_coeff @angle:n-c-o harmonic 113.811 123.050 # SOURCE3_SOURCE5 8454 1.5552
+ angle_coeff @angle:n-c-oh harmonic 113.913 112.820 # SOURCE4_SOURCE5 14 1.4518
+ angle_coeff @angle:no-c-no harmonic 102.620 109.280 # SOURCE3 1
+ angle_coeff @angle:no-c-o harmonic 104.115 125.360 # SOURCE3 1
+ angle_coeff @angle:n-c-os harmonic 115.486 109.220 # SOURCE4_SOURCE5 821 0.9352
+ angle_coeff @angle:n-c-s harmonic 82.398 124.050 # SOURCE3_SOURCE5 514 1.4099
+ angle_coeff @angle:n-c-sh harmonic 81.620 112.970 # SOURCE4_SOURCE5 26 1.1725
+ angle_coeff @angle:n-c-ss harmonic 82.496 110.290 # SOURCE4_SOURCE5 160 1.6051
+ angle_coeff @angle:oh-c-oh harmonic 116.271 110.560 # SOURCE3 2 0.5498
+ angle_coeff @angle:oh-c-s harmonic 83.019 123.440 # SOURCE3 1
+ angle_coeff @angle:o-c-o harmonic 118.817 130.250 # SOURCE4_SOURCE5 1037 1.2396
+ angle_coeff @angle:o-c-oh harmonic 115.745 122.100 # SOURCE3_SOURCE5 2859 0.8497
+ angle_coeff @angle:o-c-os harmonic 114.822 123.250 # SOURCE4_SOURCE5 5492 1.1411
+ angle_coeff @angle:o-c-p2 harmonic 96.161 123.100 # SOURCE3 1
+ angle_coeff @angle:o-c-p3 harmonic 97.971 120.790 # SOURCE3 1
+ angle_coeff @angle:o-c-p5 harmonic 97.881 121.170 # SOURCE4_SOURCE5 18 1.1433
+ angle_coeff @angle:o-c-pe harmonic 95.623 123.020 # SOURCE3 3 0.1404
+ angle_coeff @angle:o-c-pf harmonic 95.623 123.020 # SOURCE3 3
+ angle_coeff @angle:o-c-px harmonic 97.552 119.100 # SOURCE3 1
+ angle_coeff @angle:o-c-py harmonic 98.325 122.010 # SOURCE4_SOURCE5 14 1.0132
+ angle_coeff @angle:o-c-s4 harmonic 76.764 121.150 # SOURCE3 1
+ angle_coeff @angle:o-c-s6 harmonic 77.308 119.450 # SOURCE3 1
+ angle_coeff @angle:o-c-s harmonic 85.589 120.440 # SOURCE3 2
+ angle_coeff @angle:o-c-sh harmonic 79.543 122.050 # SOURCE3_SOURCE5 10 1.1120
+ angle_coeff @angle:os-c-os harmonic 115.283 111.290 # SOURCE4_SOURCE5 32 0.8183
+ angle_coeff @angle:o-c-ss harmonic 79.009 123.320 # SOURCE3_SOURCE5 190 1.2053
+ angle_coeff @angle:os-c-s harmonic 82.392 125.010 # SOURCE4_SOURCE5 62 1.0980
+ angle_coeff @angle:os-c-ss harmonic 82.286 111.400 # SOURCE4_SOURCE5 23 1.7283
+ angle_coeff @angle:o-c-sx harmonic 76.145 121.150 # SOURCE3 5 3.6452
+ angle_coeff @angle:o-c-sy harmonic 77.559 119.320 # SOURCE3 5 2.4495
+ angle_coeff @angle:p2-c-p2 harmonic 100.070 113.750 # SOURCE3 1
+ angle_coeff @angle:p3-c-p3 harmonic 99.122 118.040 # SOURCE3 1
+ angle_coeff @angle:p3-c-py harmonic 113.947 90.080 # SOURCE3 1
+ angle_coeff @angle:p5-c-p5 harmonic 96.866 123.760 # SOURCE3 1
+ angle_coeff @angle:ca-cp-ca harmonic 68.877 118.380 # CORR_SOURCE5 959 0.6763
+ angle_coeff @angle:ca-cp-cp harmonic 66.121 121.110 # CORR_SOURCE5 1631 1.6425
+ angle_coeff @angle:ca-cp-na harmonic 86.507 119.500 # SOURCE4_SOURCE5 59 0.7877
+ angle_coeff @angle:ca-cp-nb harmonic 87.071 121.620 # SOURCE4_SOURCE5 174 0.6998
+ angle_coeff @angle:cp-cp-cp harmonic 74.761 90.000 # SOURCE3 4
+ angle_coeff @angle:cp-cp-cq harmonic 64.283 124.270 # CORR_SOURCE5 8 2.0477
+ angle_coeff @angle:cp-cp-nb harmonic 86.053 116.610 # SOURCE4_SOURCE5 235 1.1595
+ angle_coeff @angle:pe-c-pe harmonic 99.485 113.770 # SOURCE3 1
+ angle_coeff @angle:pf-c-pf harmonic 99.485 113.770 # SOURCE3 1
+ angle_coeff @angle:nb-cp-nb harmonic 110.031 125.790 # SOURCE4_SOURCE5 11 0.6658
+ angle_coeff @angle:py-c-py harmonic 97.618 123.800 # SOURCE3 1
+ angle_coeff @angle:ca-cq-ca harmonic 68.877 118.380 # CORR_SOURCE5 959 0.6763
+ angle_coeff @angle:ca-cq-cq harmonic 66.121 121.110 # CORR_SOURCE5 1631 1.6425
+ angle_coeff @angle:ca-cq-nb harmonic 87.071 121.620 # SOURCE4_SOURCE5 111 0.7244
+ angle_coeff @angle:cp-cq-cq harmonic 64.278 124.290 # CORR_SOURCE5 8 1.4947
+ angle_coeff @angle:cq-cq-cq harmonic 74.761 90.000 # SOURCE3 4
+ angle_coeff @angle:cq-cq-nb harmonic 86.053 116.610 # SOURCE4_SOURCE5 147 1.1420
+ angle_coeff @angle:s4-c-s4 harmonic 63.122 108.810 # SOURCE3 1
+ angle_coeff @angle:s6-c-s6 harmonic 61.200 115.750 # SOURCE3 1
+ angle_coeff @angle:sh-c-sh harmonic 63.799 115.330 # SOURCE3 1
+ angle_coeff @angle:s-c-s harmonic 65.463 126.500 # SOURCE3_SOURCE5 14 1.3489
+ angle_coeff @angle:s-c-sh harmonic 63.925 122.650 # SOURCE4_SOURCE5 37 1.5614
+ angle_coeff @angle:s-c-ss harmonic 63.724 123.190 # SOURCE3_SOURCE5 85 1.7112
+ angle_coeff @angle:ss-c-ss harmonic 64.515 112.420 # SOURCE3_SOURCE5 17 0.4533
+ angle_coeff @angle:sx-c-sx harmonic 62.622 108.800 # SOURCE3 1
+ angle_coeff @angle:sy-c-sy harmonic 61.356 115.780 # SOURCE3 1
+ angle_coeff @angle:c2-cu-cx harmonic 61.131 148.500 # SOURCE4_SOURCE5 23 1.5654
+ angle_coeff @angle:c-cu-cu harmonic 98.040 62.600 # SOURCE2 1
+ angle_coeff @angle:cu-cu-cx harmonic 105.362 50.800 # SOURCE2 1
+ angle_coeff @angle:cu-cu-ha harmonic 46.590 147.730 # SOURCE2 3 2.0950
+ angle_coeff @angle:cv-cv-cy harmonic 75.476 94.410 # SOURCE3_SOURCE5 6 0.2122
+ angle_coeff @angle:cv-cv-ha harmonic 47.789 133.700 # SOURCE3 2
+ angle_coeff @angle:cx-cv-cx harmonic 87.395 63.900 # SOURCE2 1
+ angle_coeff @angle:cy-cv-ha harmonic 43.281 132.140 # SOURCE3 2
+ angle_coeff @angle:c1-cx-cx harmonic 65.298 119.570 # SOURCE4_SOURCE5 51 1.0503
+ angle_coeff @angle:c2-cx-cx harmonic 64.271 120.300 # SOURCE4_SOURCE5 207 2.3490
+ angle_coeff @angle:c2-cx-h1 harmonic 47.059 115.860 # SOURCE4_SOURCE5 34 0.6256
+ angle_coeff @angle:c2-cx-hc harmonic 47.215 115.150 # SOURCE4_SOURCE5 45 0.9609
+ angle_coeff @angle:c2-cx-os harmonic 83.614 116.550 # SOURCE4_SOURCE5 48 1.1122
+ angle_coeff @angle:c3-cx-c3 harmonic 64.915 114.240 # SOURCE4_SOURCE5 207 2.2113
+ angle_coeff @angle:c3-cx-cx harmonic 63.608 120.100 # SOURCE4_SOURCE5 1739 2.3197
+ angle_coeff @angle:c3-cx-h1 harmonic 46.234 115.320 # SOURCE4_SOURCE5 326 1.1035
+ angle_coeff @angle:c3-cx-hc harmonic 46.430 114.390 # SOURCE4_SOURCE5 291 1.4379
+ angle_coeff @angle:c3-cx-n3 harmonic 81.063 118.500 # SOURCE4 17 2.4897
+ angle_coeff @angle:c3-cx-os harmonic 82.886 115.680 # SOURCE4_SOURCE5 616 1.2862
+ angle_coeff @angle:ca-cx-cx harmonic 63.720 121.950 # SOURCE4_SOURCE5 197 1.8192
+ angle_coeff @angle:ca-cx-h1 harmonic 47.143 114.700 # SOURCE4_SOURCE5 19 0.6393
+ angle_coeff @angle:ca-cx-hc harmonic 47.377 113.620 # SOURCE4_SOURCE5 57 0.9227
+ angle_coeff @angle:ca-cx-oh harmonic 86.728 112.930 # SOURCE3 1
+ angle_coeff @angle:ca-cx-os harmonic 82.823 118.310 # SOURCE4_SOURCE5 18 0.7292
+ angle_coeff @angle:c-cx-c3 harmonic 64.445 117.470 # SOURCE4_SOURCE5 71 1.9181
+ angle_coeff @angle:cc-cx-cx harmonic 64.711 119.620 # CORR_SOURCE5 73 1.1478
+ angle_coeff @angle:cc-cx-hc harmonic 47.813 113.930 # SOURCE4_SOURCE5 44 0.6781
+ angle_coeff @angle:c-cx-cx harmonic 64.620 117.970 # SOURCE4_SOURCE5 554 2.1023
+ angle_coeff @angle:cd-cx-cx harmonic 64.711 119.620 # CORR_SOURCE5 73 1.1478
+ angle_coeff @angle:c-cx-h1 harmonic 46.552 116.550 # SOURCE4_SOURCE5 86 1.1535
+ angle_coeff @angle:c-cx-hc harmonic 46.546 116.630 # SOURCE4_SOURCE5 122 1.5743
+ angle_coeff @angle:cl-cx-cl harmonic 82.588 110.550 # SOURCE2_SOURCE5 14 0.4864
+ angle_coeff @angle:cl-cx-cx harmonic 70.087 119.850 # SOURCE4_SOURCE5 84 0.7070
+ angle_coeff @angle:cl-cx-h1 harmonic 48.861 111.430 # SOURCE3 1
+ angle_coeff @angle:cl-cx-hc harmonic 47.924 115.800 # SOURCE2 1
+ angle_coeff @angle:c-cx-os harmonic 83.552 115.590 # SOURCE4 36 0.8227
+ angle_coeff @angle:cu-cx-cu harmonic 95.990 54.600 # SOURCE2 1
+ angle_coeff @angle:cu-cx-cx harmonic 92.184 58.450 # SOURCE4_SOURCE5 35 0.3844
+ angle_coeff @angle:cu-cx-hc harmonic 46.510 118.570 # SOURCE4_SOURCE5 36 0.6733
+ angle_coeff @angle:cx-cx-cx harmonic 90.424 60.000 # SOURCE4_SOURCE5 2370 0.7579
+ angle_coeff @angle:cx-cx-cy harmonic 69.603 100.530 # SOURCE3 4
+ angle_coeff @angle:cx-cx-f harmonic 85.391 118.550 # SOURCE4_SOURCE5 24 1.1971
+ angle_coeff @angle:cx-cx-h1 harmonic 45.959 118.700 # SOURCE3_SOURCE5 1351 1.3656
+ angle_coeff @angle:cx-cx-hc harmonic 46.163 117.700 # SOURCE3_SOURCE5 3574 0.9510
+ angle_coeff @angle:cx-cx-hx harmonic 45.802 119.610 # SOURCE4_SOURCE5 29 0.1468
+ angle_coeff @angle:cx-cx-n3 harmonic 114.892 59.590 # SOURCE4_SOURCE5 400 0.3281
+ angle_coeff @angle:cx-cx-na harmonic 79.232 126.020 # SOURCE4_SOURCE5 69 1.6659
+ angle_coeff @angle:cx-cx-nh harmonic 115.868 59.170 # SOURCE4_SOURCE5 276 0.6810
+ angle_coeff @angle:cx-cx-os harmonic 116.592 59.090 # SOURCE4_SOURCE5 1094 0.5727
+ angle_coeff @angle:cy-cx-hc harmonic 44.429 125.430 # SOURCE3 2
+ angle_coeff @angle:f-cx-f harmonic 120.884 106.900 # SOURCE2 2 1.4000
+ angle_coeff @angle:f-cx-h1 harmonic 65.454 111.680 # SOURCE3 1
+ angle_coeff @angle:f-cx-hc harmonic 65.300 112.300 # SOURCE2 1
+ angle_coeff @angle:h1-cx-h1 harmonic 37.880 115.460 # SOURCE4_SOURCE5 585 0.3332
+ angle_coeff @angle:h1-cx-n3 harmonic 59.281 116.470 # SOURCE4_SOURCE5 463 1.4379
+ angle_coeff @angle:h1-cx-n harmonic 60.648 115.050 # SOURCE4_SOURCE5 36 1.2404
+ angle_coeff @angle:h1-cx-na harmonic 61.785 108.360 # SOURCE4_SOURCE5 35 1.1443
+ angle_coeff @angle:h1-cx-nh harmonic 59.869 116.290 # SOURCE4_SOURCE5 349 1.0287
+ angle_coeff @angle:h1-cx-os harmonic 60.853 114.930 # SOURCE3_SOURCE5 531 0.5509
+ angle_coeff @angle:h2-cx-h2 harmonic 37.352 119.430 # SOURCE3 1
+ angle_coeff @angle:h2-cx-n2 harmonic 58.708 117.180 # SOURCE3 4
+ angle_coeff @angle:hc-cx-hc harmonic 38.120 114.430 # SOURCE3_SOURCE5 595 0.4830
+ angle_coeff @angle:hc-cx-os harmonic 61.092 114.100 # SOURCE2 1
+ angle_coeff @angle:hx-cx-n4 harmonic 58.913 114.470 # SOURCE4_SOURCE5 28 0.1963
+ angle_coeff @angle:n2-cx-n2 harmonic 157.396 50.160 # SOURCE3 1
+ angle_coeff @angle:n-cx-oh harmonic 107.552 119.750 # SOURCE3 2
+ angle_coeff @angle:n-cx-os harmonic 141.311 65.980 # SOURCE3 1
+ angle_coeff @angle:oh-cx-oh harmonic 116.883 107.850 # SOURCE3 1
+ angle_coeff @angle:oh-cx-os harmonic 108.501 118.120 # SOURCE3 4 1.3581
+ angle_coeff @angle:os-cx-os harmonic 106.734 116.050 # SOURCE4_SOURCE5 15 2.1532
+ angle_coeff @angle:c2-cy-cy harmonic 68.568 100.400 # SOURCE2 1
+ angle_coeff @angle:c3-cy-c3 harmonic 65.146 111.440 # SOURCE4_SOURCE5 53 1.0307
+ angle_coeff @angle:c3-cy-cy harmonic 62.618 118.700 # SOURCE4 293 1.8510
+ angle_coeff @angle:c3-cy-h1 harmonic 46.561 111.780 # SOURCE4_SOURCE5 309 0.4521
+ angle_coeff @angle:c3-cy-hc harmonic 46.907 110.140 # SOURCE3_SOURCE5 291 0.5598
+ angle_coeff @angle:c3-cy-n3 harmonic 82.158 113.650 # SOURCE3_SOURCE5 15 2.3547
+ angle_coeff @angle:c3-cy-n harmonic 86.069 104.130 # SOURCE4_SOURCE5 306 0.5952
+ angle_coeff @angle:c3-cy-os harmonic 83.640 112.310 # SOURCE4_SOURCE5 40 1.1099
+ angle_coeff @angle:c-cy-c3 harmonic 63.261 116.710 # SOURCE4_SOURCE5 332 0.5683
+ angle_coeff @angle:cc-cy-cy harmonic 62.477 121.220 # CORR_SOURCE5 27 0.4901
+ angle_coeff @angle:c-cy-cy harmonic 73.514 85.090 # SOURCE4_SOURCE5 672 0.9017
+ angle_coeff @angle:cd-cy-cy harmonic 62.477 121.220 # CORR_SOURCE5 27 0.4901
+ angle_coeff @angle:ce-cy-h2 harmonic 45.874 117.400 # SOURCE4_SOURCE5 38 0.5598
+ angle_coeff @angle:ce-cy-n harmonic 94.195 87.940 # SOURCE4_SOURCE5 38 0.1933
+ angle_coeff @angle:ce-cy-ss harmonic 60.454 120.540 # SOURCE4_SOURCE5 34 1.4182
+ angle_coeff @angle:c-cy-h1 harmonic 45.784 113.030 # SOURCE4_SOURCE5 167 0.8137
+ angle_coeff @angle:c-cy-hc harmonic 46.135 111.320 # SOURCE3_SOURCE5 246 1.1605
+ angle_coeff @angle:cl-cy-cy harmonic 69.535 117.010 # SOURCE3_SOURCE5 41 1.1740
+ angle_coeff @angle:cl-cy-h1 harmonic 49.261 106.590 # SOURCE3 1
+ angle_coeff @angle:cl-cy-hc harmonic 47.632 114.000 # SOURCE2 1
+ angle_coeff @angle:c-cy-n harmonic 80.522 117.340 # SOURCE4_SOURCE5 164 1.1278
+ angle_coeff @angle:c-cy-os harmonic 82.061 115.000 # SOURCE4_SOURCE5 17 1.7766
+ angle_coeff @angle:cv-cy-cy harmonic 73.645 86.710 # SOURCE4_SOURCE5 30 1.1538
+ angle_coeff @angle:cv-cy-hc harmonic 46.478 114.420 # SOURCE4_SOURCE5 25 1.1899
+ angle_coeff @angle:cx-cy-cy harmonic 68.163 101.230 # SOURCE3 4
+ angle_coeff @angle:cx-cy-hc harmonic 45.715 118.300 # SOURCE2 3 5.7799
+ angle_coeff @angle:cy-cy-cy harmonic 72.002 88.400 # SOURCE3_SOURCE5 746 1.4921
+ angle_coeff @angle:cy-cy-f harmonic 85.702 112.870 # SOURCE4 13 1.6772
+ angle_coeff @angle:cy-cy-h1 harmonic 45.598 113.240 # SOURCE3_SOURCE5 501 1.2112
+ angle_coeff @angle:cy-cy-h2 harmonic 44.908 116.780 # SOURCE4_SOURCE5 206 0.8496
+ angle_coeff @angle:cy-cy-hc harmonic 45.290 114.790 # SOURCE3_SOURCE5 1632 2.3030
+ angle_coeff @angle:cy-cy-n3 harmonic 92.778 87.580 # SOURCE3 4 0.6135
+ angle_coeff @angle:cy-cy-n harmonic 91.445 90.630 # SOURCE3_SOURCE5 429 2.2980
+ angle_coeff @angle:cy-cy-na harmonic 80.160 119.560 # SOURCE4_SOURCE5 26 0.4777
+ angle_coeff @angle:cy-cy-oh harmonic 82.786 114.190 # SOURCE3 4
+ angle_coeff @angle:cy-cy-os harmonic 83.069 111.770 # SOURCE4 18 2.1334
+ angle_coeff @angle:cy-cy-s6 harmonic 60.829 117.220 # SOURCE4_SOURCE5 19 1.2938
+ angle_coeff @angle:cy-cy-ss harmonic 60.567 118.400 # SOURCE4_SOURCE5 183 1.7650
+ angle_coeff @angle:h1-cy-h1 harmonic 38.688 109.460 # SOURCE3_SOURCE5 73 0.6101
+ angle_coeff @angle:h1-cy-n3 harmonic 59.591 113.930 # SOURCE3_SOURCE5 104 0.9602
+ angle_coeff @angle:h1-cy-n harmonic 60.615 111.280 # SOURCE4_SOURCE5 377 0.6736
+ angle_coeff @angle:h1-cy-oh harmonic 62.604 111.490 # SOURCE3 2
+ angle_coeff @angle:h1-cy-os harmonic 62.029 110.130 # SOURCE3_SOURCE5 45 0.8913
+ angle_coeff @angle:h1-cy-s6 harmonic 41.611 111.620 # SOURCE4_SOURCE5 16 1.2135
+ angle_coeff @angle:h2-cy-n harmonic 59.772 114.500 # SOURCE4_SOURCE5 213 0.6904
+ angle_coeff @angle:h2-cy-os harmonic 62.315 109.190 # SOURCE4_SOURCE5 19 0.6835
+ angle_coeff @angle:h2-cy-s6 harmonic 41.906 110.010 # SOURCE4_SOURCE5 29 1.6175
+ angle_coeff @angle:h2-cy-ss harmonic 41.997 109.770 # SOURCE4_SOURCE5 214 0.7540
+ angle_coeff @angle:hc-cy-hc harmonic 38.780 108.980 # SOURCE3_SOURCE5 313 0.5379
+ angle_coeff @angle:n-cy-os harmonic 109.575 107.420 # SOURCE4_SOURCE5 24 2.2897
+ angle_coeff @angle:n-cy-s6 harmonic 82.361 103.180 # SOURCE4_SOURCE5 18 0.8204
+ angle_coeff @angle:n-cy-ss harmonic 81.655 105.130 # SOURCE4_SOURCE5 165 0.4214
+ angle_coeff @angle:nh-cz-nh harmonic 112.563 120.140 # SOURCE4_SOURCE5 67 0.3910
+ angle_coeff @angle:br-n1-c1 harmonic 52.125 180.000 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-c1 harmonic 65.921 179.920 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-c2 harmonic 61.737 177.730 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-c3 harmonic 57.795 177.720 # HF/6-31G*_SOURCE5 6 0.4473
+ angle_coeff @angle:c1-n1-ca harmonic 60.455 179.990 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-cl harmonic 62.197 179.950 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-f harmonic 73.857 179.960 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-hn harmonic 45.538 179.980 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-i harmonic 49.085 179.950 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-n1 harmonic 83.205 180.000 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-n2 harmonic 81.640 171.560 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-n3 harmonic 76.060 175.590 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-n4 harmonic 74.800 179.690 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-na harmonic 75.122 180.000 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-nh harmonic 76.286 176.350 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-o harmonic 77.945 179.950 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-oh harmonic 78.300 174.310 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-os harmonic 77.399 176.610 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-p2 harmonic 70.987 172.830 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-p3 harmonic 71.573 173.510 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-p4 harmonic 70.741 173.640 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-p5 harmonic 74.438 177.280 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-s2 harmonic 61.878 178.110 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-s4 harmonic 56.730 169.600 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-s harmonic 54.789 179.990 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-s6 harmonic 63.372 175.920 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-sh harmonic 57.243 174.250 # HF/6-31G* 1
+ angle_coeff @angle:c1-n1-ss harmonic 56.948 176.060 # HF/6-31G* 1
+ angle_coeff @angle:c2-n1-n1 harmonic 77.250 180.000 # HF/6-31G* 1
+ angle_coeff @angle:c2-n1-o harmonic 91.430 116.940 # SOURCE3 2 0.0060
+ angle_coeff @angle:c2-n1-s harmonic 66.557 118.000 # SOURCE3 2 0.0121
+ angle_coeff @angle:c3-n1-n1 harmonic 72.180 180.000 # HF/6-31G* 1
+ angle_coeff @angle:ca-n1-n1 harmonic 76.091 180.000 # HF/6-31G* 1
+ angle_coeff @angle:ce-n1-o harmonic 89.183 122.400 # CORR 2
+ angle_coeff @angle:ce-n1-s harmonic 66.690 117.340 # CORR 2
+ angle_coeff @angle:cf-n1-o harmonic 89.183 122.400 # CORR 2
+ angle_coeff @angle:cf-n1-s harmonic 66.690 117.340 # CORR 2
+ angle_coeff @angle:cl-n1-n1 harmonic 77.983 179.940 # HF/6-31G* 1
+ angle_coeff @angle:f-n1-n1 harmonic 92.867 179.930 # HF/6-31G* 1
+ angle_coeff @angle:hn-n1-n1 harmonic 57.688 179.910 # HF/6-31G* 1
+ angle_coeff @angle:i-n1-n1 harmonic 61.297 179.940 # HF/6-31G* 1
+ angle_coeff @angle:n1-n1-n1 harmonic 105.090 179.970 # HF/6-31G* 1
+ angle_coeff @angle:n1-n1-n2 harmonic 102.546 172.850 # HF/6-31G*_SOURCE5 38 0.7957
+ angle_coeff @angle:n1-n1-n3 harmonic 95.850 175.090 # HF/6-31G* 1
+ angle_coeff @angle:n1-n1-n4 harmonic 94.056 179.910 # HF/6-31G* 1
+ angle_coeff @angle:n1-n1-na harmonic 94.541 179.970 # HF/6-31G* 1
+ angle_coeff @angle:n1-n1-nh harmonic 96.108 176.000 # HF/6-31G* 1
+ angle_coeff @angle:n1-n1-o harmonic 98.200 179.940 # HF/6-31G* 1
+ angle_coeff @angle:n1-n1-oh harmonic 98.761 173.770 # HF/6-31G* 1
+ angle_coeff @angle:n1-n1-os harmonic 97.594 176.120 # HF/6-31G* 1
+ angle_coeff @angle:n1-n1-p2 harmonic 88.474 174.710 # HF/6-31G* 1
+ angle_coeff @angle:n1-n1-p3 harmonic 89.510 174.270 # HF/6-31G* 1
+ angle_coeff @angle:n1-n1-s harmonic 68.668 180.000 # SOURCE3 1
+ angle_coeff @angle:n1-n1-sh harmonic 71.618 175.070 # HF/6-31G* 1
+ angle_coeff @angle:n1-n1-ss harmonic 71.507 175.610 # HF/6-31G* 1
+ angle_coeff @angle:o-n1-p2 harmonic 107.306 116.050 # SOURCE3 1
+ angle_coeff @angle:p2-n1-s harmonic 83.718 119.930 # SOURCE3 1
+ angle_coeff @angle:br-n2-br harmonic 64.457 106.600 # SOURCE3 1
+ angle_coeff @angle:br-n2-c2 harmonic 60.247 112.400 # SOURCE3 1
+ angle_coeff @angle:br-n2-n2 harmonic 76.071 110.420 # SOURCE3 1
+ angle_coeff @angle:br-n2-o harmonic 74.480 114.470 # SOURCE3 1
+ angle_coeff @angle:br-n2-p2 harmonic 82.651 111.030 # SOURCE3 1
+ angle_coeff @angle:br-n2-s harmonic 63.537 115.780 # SOURCE3 1
+ angle_coeff @angle:c1-n2-c1 harmonic 77.425 121.100 # SOURCE3 1
+ angle_coeff @angle:c1-n2-c3 harmonic 60.897 151.880 # SOURCE3 4 15.8282
+ angle_coeff @angle:c1-n2-cl harmonic 68.804 118.800 # SOURCE2 1
+ angle_coeff @angle:c1-n2-hn harmonic 52.343 126.500 # SOURCE2 3 7.6267
+ angle_coeff @angle:c1-n2-n2 harmonic 97.203 113.400 # SOURCE3 1
+ angle_coeff @angle:c1-n2-o harmonic 99.262 113.590 # SOURCE3 1
+ angle_coeff @angle:c1-n2-p2 harmonic 88.534 119.570 # SOURCE3 1
+ angle_coeff @angle:c1-n2-s harmonic 71.943 117.670 # SOURCE3 1
+ angle_coeff @angle:c2-n2-c2 harmonic 73.202 118.180 # SOURCE3 1
+ angle_coeff @angle:c2-n2-c3 harmonic 68.517 115.300 # SOURCE3 8 4.2940
+ angle_coeff @angle:c2-n2-ca harmonic 72.054 119.940 # SOURCE3 1
+ angle_coeff @angle:c2-n2-cl harmonic 70.470 112.640 # SOURCE3 1
+ angle_coeff @angle:c2-n2-f harmonic 90.773 108.140 # SOURCE3 1
+ angle_coeff @angle:c2-n2-hn harmonic 53.185 110.800 # SOURCE3_SOURCE5 419 0.5563
+ angle_coeff @angle:c2-n2-i harmonic 54.902 114.740 # SOURCE3 2 0.0139
+ angle_coeff @angle:c2-n2-n1 harmonic 94.708 115.090 # HF/6-31G* 1
+ angle_coeff @angle:c2-n2-n2 harmonic 98.476 103.590 # SOURCE3 2
+ angle_coeff @angle:c2-n2-n3 harmonic 89.963 118.140 # SOURCE3 1
+ angle_coeff @angle:c2-n2-n4 harmonic 78.566 112.220 # SOURCE3 3 0.0406
+ angle_coeff @angle:c2-n2-n harmonic 88.873 117.930 # SOURCE4_SOURCE5 32 1.2067
+ angle_coeff @angle:c2-n2-na harmonic 88.734 117.580 # SOURCE3 8 1.6671
+ angle_coeff @angle:c2-n2-nh harmonic 89.294 117.610 # SOURCE3 6 3.2642
+ angle_coeff @angle:c2-n2-no harmonic 86.019 118.020 # SOURCE3_SOURCE5 8 0.7772
+ angle_coeff @angle:c2-n2-o harmonic 94.405 116.940 # SOURCE3 1
+ angle_coeff @angle:c2-n2-oh harmonic 90.358 111.120 # SOURCE4_SOURCE5 59 1.2303
+ angle_coeff @angle:c2-n2-os harmonic 90.019 110.960 # SOURCE4_SOURCE5 46 1.0478
+ angle_coeff @angle:c2-n2-p2 harmonic 88.774 116.000 # SOURCE3 1
+ angle_coeff @angle:c2-n2-p3 harmonic 80.914 119.300 # SOURCE3 3 2.8489
+ angle_coeff @angle:c2-n2-p4 harmonic 82.737 118.770 # SOURCE3 1
+ angle_coeff @angle:c2-n2-s4 harmonic 70.138 112.290 # SOURCE3 1
+ angle_coeff @angle:c2-n2-s6 harmonic 70.821 116.240 # SOURCE3 1
+ angle_coeff @angle:c2-n2-s harmonic 70.719 118.000 # SOURCE3 1
+ angle_coeff @angle:c2-n2-sh harmonic 64.926 115.480 # SOURCE3 1
+ angle_coeff @angle:c2-n2-ss harmonic 66.888 118.040 # SOURCE3 4 2.2804
+ angle_coeff @angle:c3-n2-c3 harmonic 66.122 110.700 # SOURCE3 1
+ angle_coeff @angle:c3-n2-ca harmonic 68.205 115.050 # SOURCE4_SOURCE5 12 1.0676
+ angle_coeff @angle:c3-n2-ce harmonic 67.437 118.670 # CORR_SOURCE5 270 1.8559
+ angle_coeff @angle:c3-n2-cf harmonic 67.437 118.670 # CORR_SOURCE5 270 1.8559
+ angle_coeff @angle:c3-n2-hn harmonic 45.854 118.400 # SOURCE3 1
+ angle_coeff @angle:c3-n2-n1 harmonic 86.587 116.100 # SOURCE4_SOURCE5 33 0.4557
+ angle_coeff @angle:c3-n2-n2 harmonic 87.844 110.840 # SOURCE3_SOURCE5 20 1.2862
+ angle_coeff @angle:c3-n2-nh harmonic 86.138 109.990 # SOURCE3 1
+ angle_coeff @angle:c3-n2-o harmonic 88.263 112.400 # SOURCE2 1
+ angle_coeff @angle:c3-n2-p2 harmonic 85.879 114.210 # SOURCE3 2 2.2772
+ angle_coeff @angle:c3-n2-s6 harmonic 68.328 113.840 # SOURCE3 1
+ angle_coeff @angle:c3-n2-s harmonic 67.797 116.720 # SOURCE3 1
+ angle_coeff @angle:ca-n2-ca harmonic 73.899 112.200 # SOURCE3 1
+ angle_coeff @angle:ca-n2-hn harmonic 50.447 120.000 # SOURCE3 1
+ angle_coeff @angle:ca-n2-n2 harmonic 93.256 113.530 # SOURCE3 1
+ angle_coeff @angle:ca-n2-o harmonic 93.893 116.000 # SOURCE2 1
+ angle_coeff @angle:ca-n2-p2 harmonic 87.640 118.110 # SOURCE3 1
+ angle_coeff @angle:ca-n2-s harmonic 69.770 120.110 # SOURCE3 1
+ angle_coeff @angle:c-n2-c2 harmonic 68.290 120.970 # SOURCE3 1
+ angle_coeff @angle:c-n2-c harmonic 64.555 123.800 # SOURCE3 1
+ angle_coeff @angle:c-n2-ca harmonic 67.993 120.500 # SOURCE3 1
+ angle_coeff @angle:cc-n2-cl harmonic 69.467 115.790 # CORR 2
+ angle_coeff @angle:cc-n2-hn harmonic 52.795 111.250 # CORR_SOURCE5 44 0.9238
+ angle_coeff @angle:cc-n2-na harmonic 91.793 109.240 # SOURCE4_SOURCE5 23 1.5921
+ angle_coeff @angle:cc-n2-nh harmonic 88.704 118.470 # SOURCE4_SOURCE5 13 1.7276
+ angle_coeff @angle:cd-n2-cl harmonic 69.467 115.790 # CORR 2
+ angle_coeff @angle:cd-n2-hn harmonic 52.795 111.250 # CORR_SOURCE5 44 0.9238
+ angle_coeff @angle:ce-n2-hn harmonic 52.954 111.000 # CORR_SOURCE5 129 0.3980
+ angle_coeff @angle:ce-n2-n harmonic 88.686 117.980 # CORR_SOURCE5 153 0.9604
+ angle_coeff @angle:ce-n2-nh harmonic 88.846 118.340 # CORR_SOURCE5 99 1.0308
+ angle_coeff @angle:ce-n2-o harmonic 96.153 112.160 # SOURCE3 1
+ angle_coeff @angle:ce-n2-oh harmonic 89.527 112.790 # CORR_SOURCE5 124 1.4261
+ angle_coeff @angle:ce-n2-os harmonic 89.131 112.790 # CORR_SOURCE5 58 1.1282
+ angle_coeff @angle:ce-n2-s harmonic 71.153 116.280 # SOURCE3 1
+ angle_coeff @angle:cf-n2-hn harmonic 52.942 111.050 # CORR_SOURCE5 5 0.7460
+ angle_coeff @angle:cf-n2-n harmonic 88.686 117.980 # CORR_SOURCE5 153 0.9604
+ angle_coeff @angle:cf-n2-nh harmonic 88.846 118.340 # CORR_SOURCE5 99 1.0308
+ angle_coeff @angle:cf-n2-o harmonic 96.153 112.160 # SOURCE3 1
+ angle_coeff @angle:cf-n2-oh harmonic 89.527 112.790 # CORR_SOURCE5 124 1.4261
+ angle_coeff @angle:cf-n2-os harmonic 89.131 112.790 # CORR_SOURCE5 58 1.1282
+ angle_coeff @angle:cf-n2-s harmonic 71.153 116.280 # SOURCE3 1
+ angle_coeff @angle:cl-n2-n1 harmonic 90.032 108.700 # SOURCE2 1
+ angle_coeff @angle:cl-n2-n2 harmonic 89.183 110.470 # SOURCE3 1
+ angle_coeff @angle:cl-n2-o harmonic 87.927 114.030 # SOURCE3 1
+ angle_coeff @angle:cl-n2-p2 harmonic 93.146 112.980 # SOURCE3 1
+ angle_coeff @angle:cl-n2-s harmonic 72.639 115.770 # SOURCE3 1
+ angle_coeff @angle:cx-n2-n2 harmonic 113.932 64.920 # SOURCE3 2
+ angle_coeff @angle:f-n2-n2 harmonic 110.866 114.600 # SOURCE2 1
+ angle_coeff @angle:f-n2-o harmonic 114.530 110.100 # SOURCE2 1
+ angle_coeff @angle:f-n2-p2 harmonic 113.300 107.100 # SOURCE3 1
+ angle_coeff @angle:f-n2-s harmonic 88.996 110.730 # SOURCE3 1
+ angle_coeff @angle:hn-n2-hn harmonic 38.294 120.000 # SOURCE3 1
+ angle_coeff @angle:hn-n2-n1 harmonic 67.682 114.100 # SOURCE2 1
+ angle_coeff @angle:hn-n2-n2 harmonic 69.032 105.010 # SOURCE3 19 1.5183
+ angle_coeff @angle:hn-n2-ne harmonic 67.706 108.560 # SOURCE3 29 5.5708
+ angle_coeff @angle:hn-n2-nf harmonic 67.706 108.560 # SOURCE3 29
+ angle_coeff @angle:hn-n2-o harmonic 70.317 107.370 # SOURCE3 1
+ angle_coeff @angle:hn-n2-p2 harmonic 59.815 112.090 # SOURCE3 18 4.0663
+ angle_coeff @angle:hn-n2-p4 harmonic 55.602 111.330 # SOURCE3 1
+ angle_coeff @angle:hn-n2-p5 harmonic 57.476 122.340 # SOURCE3 1
+ angle_coeff @angle:hn-n2-pe harmonic 62.556 111.410 # SOURCE3 20 4.9895
+ angle_coeff @angle:hn-n2-pf harmonic 62.556 111.410 # SOURCE3 20
+ angle_coeff @angle:hn-n2-s2 harmonic 47.686 115.800 # SOURCE2 1
+ angle_coeff @angle:hn-n2-s4 harmonic 46.643 111.210 # SOURCE3 1
+ angle_coeff @angle:hn-n2-s harmonic 49.437 108.170 # SOURCE3 1
+ angle_coeff @angle:hn-n2-s6 harmonic 48.367 111.170 # SOURCE3_SOURCE5 7 0.7012
+ angle_coeff @angle:i-n2-n2 harmonic 69.513 111.790 # SOURCE3 1
+ angle_coeff @angle:i-n2-o harmonic 67.472 116.820 # SOURCE3 1
+ angle_coeff @angle:i-n2-p2 harmonic 77.614 113.260 # SOURCE3 1
+ angle_coeff @angle:i-n2-s harmonic 59.644 116.850 # SOURCE3 1
+ angle_coeff @angle:n1-n2-n1 harmonic 122.832 112.000 # HF/6-31G* 1
+ angle_coeff @angle:n2-n2-n1 harmonic 95.438 180.000 # dac_for_azides 0
+ angle_coeff @angle:n2-n2-n2 harmonic 120.662 109.490 # SOURCE3 2
+ angle_coeff @angle:n2-n2-n3 harmonic 117.964 108.880 # SOURCE3 1
+ angle_coeff @angle:n2-n2-n4 harmonic 101.207 106.450 # SOURCE3 1
+ angle_coeff @angle:n2-n2-na harmonic 114.285 112.230 # SOURCE3 1
+ angle_coeff @angle:n2-n2-nh harmonic 115.311 111.700 # SOURCE3 5 0.3475
+ angle_coeff @angle:n2-n2-no harmonic 114.147 105.970 # SOURCE3 1
+ angle_coeff @angle:n2-n2-o harmonic 122.449 110.430 # SOURCE3 1
+ angle_coeff @angle:n2-n2-oh harmonic 113.470 111.510 # SOURCE3 1
+ angle_coeff @angle:n2-n2-os harmonic 114.570 108.380 # SOURCE3 1
+ angle_coeff @angle:n2-n2-p2 harmonic 114.892 109.150 # SOURCE3 1
+ angle_coeff @angle:n2-n2-p3 harmonic 104.216 113.050 # SOURCE3 1
+ angle_coeff @angle:n2-n2-p4 harmonic 103.768 118.770 # SOURCE3 1
+ angle_coeff @angle:n2-n2-p5 harmonic 114.546 110.460 # SOURCE3 1
+ angle_coeff @angle:n2-n2-s4 harmonic 90.072 107.300 # SOURCE3 1
+ angle_coeff @angle:n2-n2-s6 harmonic 90.924 111.250 # SOURCE3 1
+ angle_coeff @angle:n2-n2-s harmonic 89.630 115.910 # SOURCE3 1
+ angle_coeff @angle:n2-n2-sh harmonic 83.010 111.100 # SOURCE3 1
+ angle_coeff @angle:n2-n2-ss harmonic 86.115 112.140 # SOURCE3 1
+ angle_coeff @angle:n3-n2-n3 harmonic 112.191 115.070 # SOURCE3 1
+ angle_coeff @angle:n3-n2-o harmonic 117.213 114.000 # SOURCE2 1
+ angle_coeff @angle:n3-n2-p2 harmonic 110.501 115.340 # SOURCE3 1
+ angle_coeff @angle:n3-n2-s harmonic 87.944 117.130 # SOURCE3 1
+ angle_coeff @angle:n4-n2-n4 harmonic 92.222 106.700 # SOURCE3 1
+ angle_coeff @angle:n4-n2-o harmonic 99.103 112.200 # SOURCE3 1
+ angle_coeff @angle:n4-n2-p2 harmonic 101.387 113.070 # SOURCE3 1
+ angle_coeff @angle:n4-n2-s harmonic 78.497 118.500 # SOURCE3 1
+ angle_coeff @angle:na-n2-na harmonic 113.061 107.000 # SOURCE3 1
+ angle_coeff @angle:na-n2-o harmonic 115.589 113.090 # SOURCE3 1
+ angle_coeff @angle:na-n2-p2 harmonic 107.835 119.160 # SOURCE3 1
+ angle_coeff @angle:na-n2-s harmonic 86.691 118.260 # SOURCE3 1
+ angle_coeff @angle:ne-n2-nh harmonic 114.300 113.340 # CORR_SOURCE5 18 1.2157
+ angle_coeff @angle:ne-n2-o harmonic 122.270 110.310 # SOURCE3 1
+ angle_coeff @angle:ne-n2-s harmonic 89.426 116.220 # SOURCE3 1
+ angle_coeff @angle:nf-n2-nh harmonic 114.300 113.340 # CORR_SOURCE5 18 1.2157
+ angle_coeff @angle:nf-n2-o harmonic 122.270 110.310 # SOURCE3 1
+ angle_coeff @angle:nf-n2-s harmonic 89.426 116.220 # SOURCE3 1
+ angle_coeff @angle:nh-n2-nh harmonic 107.426 121.200 # SOURCE3 1
+ angle_coeff @angle:nh-n2-o harmonic 116.027 113.850 # SOURCE4_SOURCE5 33 1.0590
+ angle_coeff @angle:nh-n2-p2 harmonic 108.341 118.830 # SOURCE3 2 0.1024
+ angle_coeff @angle:nh-n2-s harmonic 87.530 116.900 # SOURCE3 2 0.2276
+ angle_coeff @angle:n-n2-n2 harmonic 116.779 108.160 # SOURCE4_SOURCE5 18 0.3340
+ angle_coeff @angle:n-n2-o harmonic 114.959 115.110 # SOURCE4_SOURCE5 85 0.2779
+ angle_coeff @angle:no-n2-no harmonic 109.483 103.700 # SOURCE3 1
+ angle_coeff @angle:no-n2-o harmonic 118.569 100.760 # SOURCE3 1
+ angle_coeff @angle:no-n2-p2 harmonic 109.507 111.950 # SOURCE3 1
+ angle_coeff @angle:n-n2-p2 harmonic 108.858 117.300 # SOURCE3 1
+ angle_coeff @angle:n-n2-s harmonic 87.790 115.740 # SOURCE3 1
+ angle_coeff @angle:oh-n2-oh harmonic 114.003 101.700 # SOURCE3 1
+ angle_coeff @angle:oh-n2-p2 harmonic 109.132 115.110 # SOURCE3 1
+ angle_coeff @angle:oh-n2-s harmonic 86.961 116.080 # SOURCE3 1
+ angle_coeff @angle:o-n2-o harmonic 122.337 115.370 # SOURCE3 1
+ angle_coeff @angle:o-n2-oh harmonic 114.777 112.150 # SOURCE2 2 1.4500
+ angle_coeff @angle:o-n2-os harmonic 115.139 110.350 # SOURCE3 2 0.0042
+ angle_coeff @angle:o-n2-p2 harmonic 112.237 116.080 # SOURCE3 1
+ angle_coeff @angle:o-n2-p3 harmonic 104.358 113.430 # SOURCE3 1
+ angle_coeff @angle:o-n2-p4 harmonic 107.967 110.610 # SOURCE3 1
+ angle_coeff @angle:o-n2-p5 harmonic 116.129 109.110 # SOURCE3 1
+ angle_coeff @angle:o-n2-pe harmonic 107.813 134.560 # SOURCE3 1
+ angle_coeff @angle:o-n2-pf harmonic 107.813 134.560 # SOURCE3 1
+ angle_coeff @angle:o-n2-s4 harmonic 90.054 108.910 # SOURCE3 1
+ angle_coeff @angle:o-n2-s6 harmonic 91.703 111.340 # SOURCE3 1
+ angle_coeff @angle:o-n2-s harmonic 89.978 117.180 # SOURCE3 1
+ angle_coeff @angle:o-n2-sh harmonic 81.901 114.980 # SOURCE3 1
+ angle_coeff @angle:os-n2-os harmonic 108.669 110.290 # SOURCE3 1
+ angle_coeff @angle:os-n2-p2 harmonic 111.268 110.200 # SOURCE3 1
+ angle_coeff @angle:o-n2-ss harmonic 85.259 115.770 # SOURCE3_SOURCE5 7 0.2342
+ angle_coeff @angle:os-n2-s harmonic 88.194 112.230 # SOURCE3 1
+ angle_coeff @angle:p2-n2-p2 harmonic 113.183 116.800 # SOURCE3 1
+ angle_coeff @angle:p2-n2-p3 harmonic 103.997 124.480 # SOURCE3 1
+ angle_coeff @angle:p2-n2-p4 harmonic 103.837 128.370 # SOURCE3 1
+ angle_coeff @angle:p2-n2-p5 harmonic 110.289 123.470 # SOURCE3 1
+ angle_coeff @angle:p2-n2-s4 harmonic 89.884 112.100 # SOURCE3 1
+ angle_coeff @angle:p2-n2-s6 harmonic 90.002 115.700 # SOURCE3 1
+ angle_coeff @angle:p2-n2-s harmonic 89.517 117.840 # SOURCE3 1
+ angle_coeff @angle:p2-n2-sh harmonic 83.828 118.450 # SOURCE3 1
+ angle_coeff @angle:p2-n2-ss harmonic 85.455 120.430 # SOURCE3 1
+ angle_coeff @angle:p3-n2-p3 harmonic 101.430 120.400 # SOURCE3 1
+ angle_coeff @angle:p3-n2-s harmonic 83.445 120.860 # SOURCE3 1
+ angle_coeff @angle:p4-n2-s harmonic 81.102 131.840 # SOURCE3 1
+ angle_coeff @angle:p5-n2-p5 harmonic 111.803 120.600 # SOURCE3 1
+ angle_coeff @angle:p5-n2-s harmonic 88.930 119.890 # SOURCE3 1
+ angle_coeff @angle:pe-n2-s harmonic 92.311 115.730 # SOURCE3 1
+ angle_coeff @angle:pf-n2-s harmonic 92.311 115.730 # SOURCE3 1
+ angle_coeff @angle:s4-n2-s4 harmonic 67.822 119.180 # SOURCE3 1
+ angle_coeff @angle:s4-n2-s6 harmonic 68.983 119.180 # SOURCE3 1
+ angle_coeff @angle:s6-n2-s6 harmonic 70.275 119.180 # SOURCE3 1
+ angle_coeff @angle:sh-n2-sh harmonic 61.611 123.930 # SOURCE3 1
+ angle_coeff @angle:sh-n2-ss harmonic 63.026 123.930 # SOURCE3 1
+ angle_coeff @angle:s-n2-s harmonic 70.359 120.880 # SOURCE3 1
+ angle_coeff @angle:s-n2-s4 harmonic 71.109 113.000 # SOURCE3 1
+ angle_coeff @angle:s-n2-s6 harmonic 70.436 119.610 # SOURCE3 1
+ angle_coeff @angle:s-n2-sh harmonic 65.341 122.050 # SOURCE3 1
+ angle_coeff @angle:s-n2-ss harmonic 68.418 118.190 # SOURCE3 1
+ angle_coeff @angle:ss-n2-ss harmonic 64.662 123.930 # SOURCE3 1
+ angle_coeff @angle:br-n3-br harmonic 67.124 107.150 # SOURCE3 1
+ angle_coeff @angle:br-n3-c3 harmonic 63.925 106.930 # SOURCE3 2
+ angle_coeff @angle:c1-n3-c1 harmonic 68.156 123.340 # SOURCE3 1
+ angle_coeff @angle:c1-n3-f harmonic 91.888 104.700 # SOURCE2 1
+ angle_coeff @angle:c1-n3-hn harmonic 50.216 114.780 # SOURCE3_SOURCE5 7 0.4776
+ angle_coeff @angle:c1-n3-o harmonic 89.192 116.630 # SOURCE3 1
+ angle_coeff @angle:c2-n3-c2 harmonic 68.168 124.680 # SOURCE3 1
+ angle_coeff @angle:c2-n3-hn harmonic 49.470 119.380 # SOURCE3 1
+ angle_coeff @angle:c3-n3-c3 harmonic 65.697 112.350 # SOURCE3_SOURCE5 10425 1.3688
+ angle_coeff @angle:c3-n3-cl harmonic 72.005 107.230 # SOURCE3 3 0.3673
+ angle_coeff @angle:c3-n3-cx harmonic 64.536 116.000 # SOURCE4_SOURCE5 93 0.9654
+ angle_coeff @angle:c3-n3-cy harmonic 63.919 117.550 # SOURCE4_SOURCE5 52 1.6649
+ angle_coeff @angle:c3-n3-f harmonic 88.810 103.130 # SOURCE3 2
+ angle_coeff @angle:c3-n3-hn harmonic 47.782 109.290 # SOURCE3_SOURCE5 6742 0.6614
+ angle_coeff @angle:c3-n3-i harmonic 60.375 108.480 # SOURCE3 2
+ angle_coeff @angle:c3-n3-n2 harmonic 83.514 118.750 # SOURCE2 2 2.6500
+ angle_coeff @angle:c3-n3-n3 harmonic 83.494 110.800 # SOURCE3_SOURCE5 91 1.4698
+ angle_coeff @angle:c3-n3-n4 harmonic 84.250 109.650 # SOURCE3 3 0.1146
+ angle_coeff @angle:c3-n3-n harmonic 84.170 111.710 # SOURCE4_SOURCE5 108 1.7154
+ angle_coeff @angle:c3-n3-nh harmonic 83.840 111.770 # SOURCE4_SOURCE5 54 1.2232
+ angle_coeff @angle:c3-n3-no harmonic 82.437 116.930 # SOURCE3_SOURCE5 25 0.8475
+ angle_coeff @angle:c3-n3-o harmonic 86.116 113.310 # SOURCE3 5 8.9081
+ angle_coeff @angle:c3-n3-oh harmonic 85.913 106.490 # SOURCE4_SOURCE5 51 1.1723
+ angle_coeff @angle:c3-n3-os harmonic 85.469 105.800 # SOURCE4_SOURCE5 28 1.5996
+ angle_coeff @angle:c3-n3-p3 harmonic 79.872 119.670 # SOURCE3_SOURCE5 17 1.9089
+ angle_coeff @angle:c3-n3-p5 harmonic 81.775 119.860 # SOURCE4_SOURCE5 188 2.0452
+ angle_coeff @angle:c3-n3-s4 harmonic 62.997 114.490 # SOURCE3_SOURCE5 8 1.8120
+ angle_coeff @angle:c3-n3-s6 harmonic 64.550 116.550 # SOURCE4_SOURCE5 179 1.8765
+ angle_coeff @angle:c3-n3-s harmonic 63.268 110.020 # SOURCE3 1
+ angle_coeff @angle:c3-n3-sh harmonic 63.898 112.700 # SOURCE3 1
+ angle_coeff @angle:c3-n3-ss harmonic 63.312 116.250 # SOURCE3_SOURCE5 14 1.9512
+ angle_coeff @angle:c3-n3-sy harmonic 64.295 115.250 # SOURCE4_SOURCE5 250 1.7586
+ angle_coeff @angle:cl-n3-cl harmonic 80.378 108.280 # SOURCE3 1
+ angle_coeff @angle:cl-n3-hn harmonic 48.266 104.390 # SOURCE3 2
+ angle_coeff @angle:cl-n3-n3 harmonic 90.354 107.650 # SOURCE3 1
+ angle_coeff @angle:cx-n3-cx harmonic 89.029 60.730 # SOURCE4_SOURCE5 147 0.2518
+ angle_coeff @angle:cx-n3-hn harmonic 47.500 109.830 # SOURCE4_SOURCE5 76 0.6684
+ angle_coeff @angle:cx-n3-p5 harmonic 81.827 119.410 # SOURCE4_SOURCE5 173 1.2386
+ angle_coeff @angle:cx-n3-py harmonic 80.259 121.750 # SOURCE4_SOURCE5 20 1.0295
+ angle_coeff @angle:cy-n3-cy harmonic 72.263 91.110 # SOURCE4_SOURCE5 36 0.9119
+ angle_coeff @angle:cy-n3-hn harmonic 47.059 110.670 # SOURCE4_SOURCE5 48 0.9592
+ angle_coeff @angle:f-n3-f harmonic 115.777 102.220 # SOURCE2 4 0.7562
+ angle_coeff @angle:f-n3-hn harmonic 65.935 99.800 # SOURCE2 1
+ angle_coeff @angle:hn-n3-hn harmonic 40.828 106.400 # SOURCE3_SOURCE5 2019 0.9777
+ angle_coeff @angle:hn-n3-i harmonic 36.749 109.980 # SOURCE3 2
+ angle_coeff @angle:hn-n3-n1 harmonic 64.085 110.170 # HF/6-31G* 1
+ angle_coeff @angle:hn-n3-n2 harmonic 63.293 115.940 # SOURCE3 1
+ angle_coeff @angle:hn-n3-n3 harmonic 61.180 107.680 # SOURCE3_SOURCE5 107 1.7630
+ angle_coeff @angle:hn-n3-n4 harmonic 61.852 106.910 # SOURCE3_SOURCE5 18 0.7068
+ angle_coeff @angle:hn-n3-n harmonic 62.520 108.120 # SOURCE3_SOURCE5 90 1.1435
+ angle_coeff @angle:hn-n3-na harmonic 61.963 107.890 # SOURCE3 1
+ angle_coeff @angle:hn-n3-nh harmonic 62.016 108.310 # SOURCE3_SOURCE5 85 1.2609
+ angle_coeff @angle:hn-n3-no harmonic 63.767 104.780 # SOURCE3 3 1.1126
+ angle_coeff @angle:hn-n3-o harmonic 65.058 113.320 # SOURCE3 3 4.3945
+ angle_coeff @angle:hn-n3-oh harmonic 63.840 102.300 # SOURCE3_SOURCE5 14 0.6850
+ angle_coeff @angle:hn-n3-os harmonic 62.667 102.750 # SOURCE3_SOURCE5 43 0.6086
+ angle_coeff @angle:hn-n3-p2 harmonic 55.368 120.260 # SOURCE3 1
+ angle_coeff @angle:hn-n3-p3 harmonic 54.032 116.890 # SOURCE3 9 3.8816
+ angle_coeff @angle:hn-n3-p4 harmonic 56.121 113.050 # SOURCE3 2
+ angle_coeff @angle:hn-n3-p5 harmonic 56.803 114.320 # SOURCE3_SOURCE5 63 1.6600
+ angle_coeff @angle:hn-n3-s4 harmonic 42.895 109.140 # SOURCE3_SOURCE5 13 1.2903
+ angle_coeff @angle:hn-n3-s harmonic 41.811 109.470 # SOURCE3 1
+ angle_coeff @angle:hn-n3-s6 harmonic 45.126 109.600 # SOURCE4_SOURCE5 234 1.2605
+ angle_coeff @angle:hn-n3-sh harmonic 43.414 108.670 # SOURCE3 3 2.5025
+ angle_coeff @angle:hn-n3-ss harmonic 43.417 110.830 # SOURCE3_SOURCE5 14 1.1613
+ angle_coeff @angle:hn-n3-sy harmonic 44.457 109.500 # SOURCE4_SOURCE5 617 0.8005
+ angle_coeff @angle:i-n3-i harmonic 65.458 111.270 # SOURCE3 1
+ angle_coeff @angle:n1-n3-n1 harmonic 111.350 113.210 # HF/6-31G* 1
+ angle_coeff @angle:n2-n3-n2 harmonic 110.449 118.730 # SOURCE3 1
+ angle_coeff @angle:n2-n3-o harmonic 113.356 114.910 # SOURCE3 1
+ angle_coeff @angle:n3-n3-n3 harmonic 107.918 105.710 # SOURCE3 3 0.3561
+ angle_coeff @angle:n4-n3-n4 harmonic 104.995 113.480 # SOURCE3 1
+ angle_coeff @angle:n4-n3-nh harmonic 108.598 107.140 # SOURCE3 1
+ angle_coeff @angle:na-n3-na harmonic 106.431 112.000 # SOURCE3 1
+ angle_coeff @angle:nh-n3-nh harmonic 109.151 107.150 # SOURCE3 1
+ angle_coeff @angle:n-n3-n harmonic 108.332 110.550 # SOURCE3 1
+ angle_coeff @angle:no-n3-no harmonic 106.581 115.260 # SOURCE3 1
+ angle_coeff @angle:oh-n3-oh harmonic 109.190 107.180 # SOURCE3 1
+ angle_coeff @angle:o-n3-o harmonic 109.294 126.140 # SOURCE3 1
+ angle_coeff @angle:o-n3-p2 harmonic 106.891 117.020 # SOURCE3 1
+ angle_coeff @angle:o-n3-p4 harmonic 105.671 116.650 # SOURCE3 1
+ angle_coeff @angle:o-n3-s4 harmonic 80.957 114.090 # SOURCE3 1
+ angle_coeff @angle:o-n3-s6 harmonic 84.368 113.800 # SOURCE3 1
+ angle_coeff @angle:o-n3-s harmonic 77.548 119.810 # SOURCE3 1
+ angle_coeff @angle:os-n3-os harmonic 107.574 106.520 # SOURCE3 1
+ angle_coeff @angle:p2-n3-p2 harmonic 103.056 130.130 # SOURCE3 1
+ angle_coeff @angle:p3-n3-p3 harmonic 104.144 118.740 # SOURCE3 3 3.3755
+ angle_coeff @angle:p4-n3-p4 harmonic 107.254 116.350 # SOURCE3 1
+ angle_coeff @angle:p5-n3-p5 harmonic 107.603 119.420 # SOURCE3 1
+ angle_coeff @angle:s4-n3-s4 harmonic 62.022 120.020 # SOURCE3 1
+ angle_coeff @angle:s4-n3-s6 harmonic 63.190 120.950 # SOURCE3 1
+ angle_coeff @angle:s6-n3-s6 harmonic 65.471 118.540 # SOURCE3_SOURCE5 18 1.1456
+ angle_coeff @angle:sh-n3-sh harmonic 62.936 118.630 # SOURCE3 1
+ angle_coeff @angle:sh-n3-ss harmonic 62.938 119.670 # SOURCE3 1
+ angle_coeff @angle:s-n3-s harmonic 58.040 131.360 # SOURCE3 1
+ angle_coeff @angle:ss-n3-ss harmonic 63.249 119.570 # SOURCE3 1
+ angle_coeff @angle:br-n4-br harmonic 65.719 114.820 # SOURCE3 1
+ angle_coeff @angle:br-n4-hn harmonic 41.251 108.440 # SOURCE3 7 0.5630
+ angle_coeff @angle:c1-n4-c1 harmonic 67.454 113.870 # SOURCE3 1
+ angle_coeff @angle:c1-n4-hn harmonic 48.997 110.190 # SOURCE3 7 1.0847
+ angle_coeff @angle:c2-n4-c2 harmonic 63.556 112.580 # SOURCE3 1
+ angle_coeff @angle:c2-n4-c3 harmonic 64.050 110.960 # SOURCE4 13 2.4632
+ angle_coeff @angle:c2-n4-hn harmonic 46.094 110.370 # SOURCE3_SOURCE5 39 1.1227
+ angle_coeff @angle:c3-n4-c3 harmonic 64.460 109.660 # SOURCE3_SOURCE5 2931 1.1695
+ angle_coeff @angle:c3-n4-ca harmonic 64.770 110.530 # SOURCE4_SOURCE5 127 1.4968
+ angle_coeff @angle:c3-n4-cc harmonic 64.438 111.040 # SOURCE4_SOURCE5 18 1.4876
+ angle_coeff @angle:c3-n4-cl harmonic 71.792 108.040 # SOURCE3 3
+ angle_coeff @angle:c3-n4-hn harmonic 46.193 110.110 # SOURCE3 100 1.3136
+ angle_coeff @angle:c3-n4-n3 harmonic 83.568 107.700 # SOURCE3_SOURCE5 11 1.5498
+ angle_coeff @angle:c3-n4-n4 harmonic 79.845 114.070 # SOURCE3 4
+ angle_coeff @angle:c3-n4-n harmonic 82.738 109.740 # SOURCE4_SOURCE5 17 2.0520
+ angle_coeff @angle:c3-n4-nh harmonic 81.141 111.730 # SOURCE3 1
+ angle_coeff @angle:c3-n4-no harmonic 81.756 109.080 # SOURCE3 1
+ angle_coeff @angle:c3-n4-o harmonic 84.145 110.520 # SOURCE3_SOURCE5 7 0.8910
+ angle_coeff @angle:c3-n4-oh harmonic 82.047 113.730 # SOURCE3 1
+ angle_coeff @angle:c3-n4-os harmonic 83.903 107.420 # SOURCE3 3 3.5920
+ angle_coeff @angle:c3-n4-p2 harmonic 74.897 112.520 # SOURCE3 1
+ angle_coeff @angle:c3-n4-p3 harmonic 77.458 110.730 # SOURCE3 3 2.1084
+ angle_coeff @angle:c3-n4-p5 harmonic 78.172 113.220 # SOURCE3 3 0.4021
+ angle_coeff @angle:c3-n4-s4 harmonic 58.766 108.230 # SOURCE3 3 0.4195
+ angle_coeff @angle:c3-n4-s6 harmonic 59.297 111.560 # SOURCE3 3 1.8851
+ angle_coeff @angle:c3-n4-s harmonic 60.776 113.550 # SOURCE3 1
+ angle_coeff @angle:c3-n4-sh harmonic 60.690 115.810 # SOURCE3 1
+ angle_coeff @angle:c3-n4-ss harmonic 61.231 113.680 # SOURCE3 3 1.1405
+ angle_coeff @angle:ca-n4-ca harmonic 64.228 114.480 # SOURCE3 1
+ angle_coeff @angle:ca-n4-hn harmonic 46.901 110.500 # SOURCE3_SOURCE5 23 1.4863
+ angle_coeff @angle:c-n4-c harmonic 63.305 108.610 # SOURCE3 1
+ angle_coeff @angle:c-n4-hn harmonic 44.970 111.120 # SOURCE3_SOURCE5 17 0.9627
+ angle_coeff @angle:cl-n4-cl harmonic 79.101 114.910 # SOURCE3 1
+ angle_coeff @angle:cl-n4-hn harmonic 48.065 108.870 # SOURCE3 7 0.7719
+ angle_coeff @angle:f-n4-f harmonic 120.491 109.050 # SOURCE3 1
+ angle_coeff @angle:f-n4-hn harmonic 67.122 108.390 # SOURCE3 4
+ angle_coeff @angle:hn-n4-hn harmonic 40.020 108.300 # SOURCE3_SOURCE5 588 1.8224
+ angle_coeff @angle:hn-n4-i harmonic 37.762 108.720 # SOURCE3 7 1.2717
+ angle_coeff @angle:hn-n4-n1 harmonic 63.803 109.390 # HF/6-31G* 1
+ angle_coeff @angle:hn-n4-n2 harmonic 52.071 109.680 # SOURCE3 19 0.6266
+ angle_coeff @angle:hn-n4-n3 harmonic 60.801 110.400 # SOURCE3 11 0.7307
+ angle_coeff @angle:hn-n4-n4 harmonic 59.235 108.660 # SOURCE3 18 1.2967
+ angle_coeff @angle:hn-n4-n harmonic 61.091 109.080 # SOURCE3 13 1.6047
+ angle_coeff @angle:hn-n4-na harmonic 60.973 109.090 # SOURCE3_SOURCE5 31 1.0459
+ angle_coeff @angle:hn-n4-nh harmonic 59.568 109.920 # SOURCE3 12 0.7304
+ angle_coeff @angle:hn-n4-no harmonic 60.590 104.380 # SOURCE3 2
+ angle_coeff @angle:hn-n4-o harmonic 63.200 111.350 # SOURCE3_SOURCE5 11 1.4866
+ angle_coeff @angle:hn-n4-oh harmonic 62.612 108.090 # SOURCE3 6 1.6728
+ angle_coeff @angle:hn-n4-os harmonic 61.427 109.390 # SOURCE3 10 1.4403
+ angle_coeff @angle:hn-n4-p2 harmonic 48.678 110.500 # SOURCE3 25 1.0664
+ angle_coeff @angle:hn-n4-p3 harmonic 50.742 109.890 # SOURCE3 10 2.3870
+ angle_coeff @angle:hn-n4-p4 harmonic 48.617 111.330 # SOURCE3 3
+ angle_coeff @angle:hn-n4-p5 harmonic 52.339 110.000 # SOURCE3 10 1.0282
+ angle_coeff @angle:hn-n4-py harmonic 48.319 117.890 # SOURCE3 8
+ angle_coeff @angle:hn-n4-s4 harmonic 37.298 110.100 # SOURCE3 6 0.8471
+ angle_coeff @angle:hn-n4-s harmonic 41.320 106.890 # SOURCE3 6 1.0775
+ angle_coeff @angle:hn-n4-s6 harmonic 38.875 108.940 # SOURCE3 10 0.5715
+ angle_coeff @angle:hn-n4-sh harmonic 41.549 108.560 # SOURCE3 6 0.8535
+ angle_coeff @angle:hn-n4-ss harmonic 41.406 109.170 # SOURCE3 10 0.8455
+ angle_coeff @angle:i-n4-i harmonic 64.315 118.490 # SOURCE3 1
+ angle_coeff @angle:n1-n4-n1 harmonic 111.792 110.670 # HF/6-31G* 1
+ angle_coeff @angle:n2-n4-n2 harmonic 91.394 108.640 # SOURCE3 1
+ angle_coeff @angle:n3-n4-n3 harmonic 106.128 111.070 # SOURCE3 1
+ angle_coeff @angle:n4-n4-n4 harmonic 100.290 115.490 # SOURCE3 1
+ angle_coeff @angle:na-n4-na harmonic 101.917 119.600 # SOURCE3 1
+ angle_coeff @angle:nh-n4-nh harmonic 104.319 109.380 # SOURCE3 1
+ angle_coeff @angle:n-n4-n harmonic 102.552 118.620 # SOURCE3 1
+ angle_coeff @angle:oh-n4-oh harmonic 109.836 108.190 # SOURCE3 1
+ angle_coeff @angle:o-n4-o harmonic 106.848 120.970 # SOURCE3 1
+ angle_coeff @angle:os-n4-os harmonic 110.159 104.400 # SOURCE3 1
+ angle_coeff @angle:p2-n4-p2 harmonic 94.721 113.910 # SOURCE3 2
+ angle_coeff @angle:p3-n4-p3 harmonic 94.786 121.380 # SOURCE3 1
+ angle_coeff @angle:p5-n4-p5 harmonic 103.704 107.020 # SOURCE3 1
+ angle_coeff @angle:py-n4-py harmonic 123.558 69.790 # SOURCE3 2
+ angle_coeff @angle:s4-n4-s4 harmonic 56.264 115.430 # SOURCE3 1
+ angle_coeff @angle:s6-n4-s6 harmonic 59.515 109.510 # SOURCE3 1
+ angle_coeff @angle:sh-n4-sh harmonic 62.034 112.590 # SOURCE3 1
+ angle_coeff @angle:s-n4-s harmonic 58.304 124.550 # SOURCE3 1
+ angle_coeff @angle:ss-n4-ss harmonic 62.955 109.200 # SOURCE3 1
+ angle_coeff @angle:br-na-br harmonic 61.086 123.000 # SOURCE3 1
+ angle_coeff @angle:br-na-c2 harmonic 64.788 100.480 # SOURCE3 2 1.0536
+ angle_coeff @angle:br-na-ca harmonic 58.177 124.810 # SOURCE3 1
+ angle_coeff @angle:br-na-cc harmonic 58.230 124.620 # SOURCE3 3 0.5348
+ angle_coeff @angle:br-na-cd harmonic 58.230 124.620 # SOURCE3 3
+ angle_coeff @angle:br-na-nc harmonic 74.547 119.420 # SOURCE3 4 1.6703
+ angle_coeff @angle:br-na-nd harmonic 74.550 119.420 # SOURCE3 4
+ angle_coeff @angle:br-na-os harmonic 79.164 104.990 # SOURCE3 1
+ angle_coeff @angle:br-na-p2 harmonic 78.377 121.010 # SOURCE3 1
+ angle_coeff @angle:br-na-pc harmonic 78.871 120.260 # SOURCE3 3 2.1456
+ angle_coeff @angle:br-na-pd harmonic 78.871 120.260 # SOURCE3 3
+ angle_coeff @angle:br-na-ss harmonic 63.599 112.280 # SOURCE3 1
+ angle_coeff @angle:c1-na-c1 harmonic 69.174 117.200 # SOURCE3 1
+ angle_coeff @angle:c1-na-c2 harmonic 65.944 125.200 # SOURCE3 1
+ angle_coeff @angle:c1-na-ca harmonic 67.645 120.570 # SOURCE3 1
+ angle_coeff @angle:c1-na-cc harmonic 67.523 121.350 # SOURCE3 6 0.6517
+ angle_coeff @angle:c1-na-cd harmonic 67.523 121.350 # SOURCE3 6 0.6517
+ angle_coeff @angle:c1-na-nc harmonic 85.715 120.240 # SOURCE3 4 1.6849
+ angle_coeff @angle:c1-na-nd harmonic 85.768 120.240 # SOURCE3 4
+ angle_coeff @angle:c1-na-os harmonic 87.875 106.960 # SOURCE3 2
+ angle_coeff @angle:c1-na-p2 harmonic 79.771 122.250 # SOURCE3 1
+ angle_coeff @angle:c1-na-pc harmonic 80.652 121.480 # SOURCE3 3 2.1681
+ angle_coeff @angle:c1-na-pd harmonic 80.652 121.480 # SOURCE3 3
+ angle_coeff @angle:c1-na-ss harmonic 63.670 118.300 # SOURCE3 1
+ angle_coeff @angle:c2-na-c2 harmonic 69.273 110.370 # SOURCE3 6 0.5121
+ angle_coeff @angle:c2-na-c3 harmonic 65.723 117.200 # SOURCE3 2
+ angle_coeff @angle:c2-na-ca harmonic 65.505 124.970 # SOURCE4_SOURCE5 19 0.9360
+ angle_coeff @angle:c2-na-cc harmonic 65.181 126.550 # SOURCE3_SOURCE5 47 1.6996
+ angle_coeff @angle:c2-na-cd harmonic 65.181 126.550 # SOURCE3_SOURCE5 47 1.6996
+ angle_coeff @angle:c2-na-cl harmonic 73.039 101.010 # SOURCE3 2 1.5799
+ angle_coeff @angle:c2-na-f harmonic 90.731 103.110 # SOURCE3 1
+ angle_coeff @angle:c2-na-hn harmonic 47.660 119.280 # SOURCE3 14 6.6027
+ angle_coeff @angle:c2-na-i harmonic 62.480 106.740 # SOURCE3 1
+ angle_coeff @angle:c2-na-n1 harmonic 83.043 124.810 # HF/6-31G* 1
+ angle_coeff @angle:c2-na-n2 harmonic 82.486 125.000 # SOURCE3 1
+ angle_coeff @angle:c2-na-n3 harmonic 81.036 124.800 # SOURCE3 1
+ angle_coeff @angle:c2-na-n4 harmonic 81.740 121.320 # SOURCE3 1
+ angle_coeff @angle:c2-na-n harmonic 81.447 124.700 # SOURCE3 1
+ angle_coeff @angle:c2-na-na harmonic 81.658 124.600 # SOURCE3 1
+ angle_coeff @angle:c2-na-nc harmonic 84.246 120.800 # CORR_SOURCE5 5 1.0225
+ angle_coeff @angle:c2-na-nd harmonic 84.294 120.800 # CORR_SOURCE5 5 1.0225
+ angle_coeff @angle:c2-na-nh harmonic 81.563 124.980 # SOURCE3 1
+ angle_coeff @angle:c2-na-no harmonic 80.798 124.200 # SOURCE3 1
+ angle_coeff @angle:c2-na-o harmonic 85.559 125.900 # SOURCE3 1
+ angle_coeff @angle:c2-na-oh harmonic 82.136 123.900 # SOURCE3 1
+ angle_coeff @angle:c2-na-os harmonic 85.429 110.330 # SOURCE3 4 3.2172
+ angle_coeff @angle:c2-na-p2 harmonic 79.329 122.140 # SOURCE3 1
+ angle_coeff @angle:c2-na-p3 harmonic 77.626 126.100 # SOURCE3 1
+ angle_coeff @angle:c2-na-p4 harmonic 84.849 125.000 # SOURCE3 1
+ angle_coeff @angle:c2-na-p5 harmonic 79.565 125.100 # SOURCE3 1
+ angle_coeff @angle:c2-na-pc harmonic 80.116 121.560 # SOURCE3 3 1.6252
+ angle_coeff @angle:c2-na-pd harmonic 80.116 121.560 # SOURCE3 3
+ angle_coeff @angle:c2-na-s4 harmonic 59.943 124.900 # SOURCE3 1
+ angle_coeff @angle:c2-na-s6 harmonic 61.964 124.400 # SOURCE3 1
+ angle_coeff @angle:c2-na-s harmonic 60.479 125.800 # SOURCE3 1
+ angle_coeff @angle:c2-na-sh harmonic 61.837 125.100 # SOURCE3 1
+ angle_coeff @angle:c2-na-ss harmonic 64.023 115.530 # SOURCE3 5 1.4036
+ angle_coeff @angle:c3-na-c3 harmonic 62.214 125.590 # SOURCE3 1
+ angle_coeff @angle:c3-na-ca harmonic 64.155 124.360 # SOURCE3 5 4.2557
+ angle_coeff @angle:c3-na-cc harmonic 63.695 126.460 # SOURCE3_SOURCE5 2025 1.8293
+ angle_coeff @angle:c3-na-cd harmonic 63.695 126.460 # SOURCE3_SOURCE5 2025 1.8293
+ angle_coeff @angle:c3-na-cp harmonic 65.414 119.620 # SOURCE4_SOURCE5 17 0.4924
+ angle_coeff @angle:c3-na-n2 harmonic 82.460 119.240 # SOURCE4_SOURCE5 15 0.8410
+ angle_coeff @angle:c3-na-n harmonic 83.711 112.880 # SOURCE4_SOURCE5 34 0.6363
+ angle_coeff @angle:c3-na-nc harmonic 82.430 120.180 # SOURCE3_SOURCE5 266 0.9487
+ angle_coeff @angle:c3-na-nd harmonic 82.472 120.180 # SOURCE3_SOURCE5 266 0.9487
+ angle_coeff @angle:c3-na-os harmonic 86.002 104.390 # SOURCE3 3 1.2017
+ angle_coeff @angle:c3-na-p2 harmonic 78.161 123.120 # SOURCE3 1
+ angle_coeff @angle:c3-na-pc harmonic 79.034 122.110 # SOURCE3 3 2.8504
+ angle_coeff @angle:c3-na-pd harmonic 79.034 122.110 # SOURCE3 3
+ angle_coeff @angle:c3-na-sh harmonic 65.096 110.280 # SOURCE3 1
+ angle_coeff @angle:c3-na-ss harmonic 64.618 110.870 # SOURCE3 3 0.8260
+ angle_coeff @angle:ca-na-ca harmonic 67.261 120.050 # SOURCE4_SOURCE5 899 1.7177
+ angle_coeff @angle:ca-na-cc harmonic 69.377 113.150 # SOURCE3 18 9.8644
+ angle_coeff @angle:ca-na-cd harmonic 69.377 113.150 # SOURCE3 18 9.8644
+ angle_coeff @angle:ca-na-cl harmonic 65.846 124.790 # SOURCE3 1
+ angle_coeff @angle:ca-na-cp harmonic 67.035 120.860 # SOURCE4_SOURCE5 58 1.3836
+ angle_coeff @angle:ca-na-cx harmonic 64.141 124.590 # SOURCE4_SOURCE5 51 1.7589
+ angle_coeff @angle:ca-na-f harmonic 85.915 116.400 # SOURCE3 1
+ angle_coeff @angle:ca-na-hn harmonic 46.979 125.540 # SOURCE4_SOURCE5 1396 1.1217
+ angle_coeff @angle:ca-na-i harmonic 58.530 121.620 # SOURCE3 1
+ angle_coeff @angle:ca-na-n2 harmonic 85.072 119.070 # SOURCE4_SOURCE5 19 2.0667
+ angle_coeff @angle:ca-na-n4 harmonic 82.602 120.190 # SOURCE3 1
+ angle_coeff @angle:ca-na-n harmonic 82.849 122.000 # SOURCE3 1
+ angle_coeff @angle:ca-na-na harmonic 82.443 123.760 # SOURCE3 1
+ angle_coeff @angle:ca-na-nb harmonic 84.426 122.640 # SOURCE4_SOURCE5 30 1.1363
+ angle_coeff @angle:ca-na-nc harmonic 85.867 117.850 # SOURCE3 6 3.6536
+ angle_coeff @angle:ca-na-nd harmonic 85.918 117.850 # SOURCE3 6
+ angle_coeff @angle:ca-na-nh harmonic 82.258 124.410 # SOURCE4_SOURCE5 15 1.3695
+ angle_coeff @angle:ca-na-o harmonic 88.288 120.170 # SOURCE4_SOURCE5 161 1.3927
+ angle_coeff @angle:ca-na-oh harmonic 83.969 120.050 # SOURCE3_SOURCE5 6 2.2969
+ angle_coeff @angle:ca-na-os harmonic 86.259 109.460 # SOURCE3 1
+ angle_coeff @angle:ca-na-p2 harmonic 78.367 125.850 # SOURCE3 1
+ angle_coeff @angle:ca-na-p3 harmonic 78.367 124.380 # SOURCE3 1
+ angle_coeff @angle:ca-na-p4 harmonic 85.239 124.970 # SOURCE3 1
+ angle_coeff @angle:ca-na-p5 harmonic 80.389 123.300 # SOURCE3 1
+ angle_coeff @angle:ca-na-pc harmonic 80.162 122.130 # SOURCE3 3 2.2393
+ angle_coeff @angle:ca-na-pd harmonic 80.162 122.130 # SOURCE3 3
+ angle_coeff @angle:ca-na-py harmonic 75.307 140.880 # SOURCE3 2
+ angle_coeff @angle:ca-na-s4 harmonic 62.021 117.230 # SOURCE3 1
+ angle_coeff @angle:ca-na-s6 harmonic 63.097 120.690 # SOURCE3 1
+ angle_coeff @angle:ca-na-s harmonic 60.676 125.640 # SOURCE3 1
+ angle_coeff @angle:ca-na-sh harmonic 61.938 125.440 # SOURCE3 1
+ angle_coeff @angle:ca-na-ss harmonic 60.549 129.920 # SOURCE4_SOURCE5 17 0.1432
+ angle_coeff @angle:cc-na-cc harmonic 70.492 109.900 # SOURCE3 109 1.5547
+ angle_coeff @angle:cc-na-cd harmonic 65.316 128.010 # SOURCE3 1
+ angle_coeff @angle:cc-na-ce harmonic 64.694 126.610 # SOURCE4_SOURCE5 16 0.5158
+ angle_coeff @angle:cc-na-cl harmonic 65.922 124.610 # SOURCE3 3 0.5208
+ angle_coeff @angle:cc-na-f harmonic 85.431 118.030 # SOURCE3 4 0.3081
+ angle_coeff @angle:cc-na-hn harmonic 47.101 125.500 # CORR_SOURCE5 1758 1.2247
+ angle_coeff @angle:cc-na-i harmonic 57.570 125.700 # SOURCE3 6 0.7821
+ angle_coeff @angle:cc-na-n2 harmonic 84.478 121.090 # SOURCE3_SOURCE5 21 1.2340
+ angle_coeff @angle:cc-na-n4 harmonic 82.458 120.910 # SOURCE3_SOURCE5 16 2.5151
+ angle_coeff @angle:cc-na-n harmonic 87.346 110.050 # SOURCE3_SOURCE5 63 1.0193
+ angle_coeff @angle:cc-na-na harmonic 84.774 117.360 # SOURCE3_SOURCE5 38 0.6452
+ angle_coeff @angle:cc-na-nc harmonic 88.067 112.360 # SOURCE3_SOURCE5 209 2.0210
+ angle_coeff @angle:cc-na-nd harmonic 83.137 126.230 # CORR_SOURCE5 157 1.3576
+ angle_coeff @angle:cc-na-nh harmonic 82.640 123.590 # SOURCE3_SOURCE5 33 0.7437
+ angle_coeff @angle:cc-na-no harmonic 81.621 123.440 # SOURCE3_SOURCE5 15 0.5273
+ angle_coeff @angle:cc-na-o harmonic 86.644 125.210 # SOURCE3 10 0.0124
+ angle_coeff @angle:cc-na-oh harmonic 83.278 122.380 # SOURCE3 10 0.1570
+ angle_coeff @angle:cc-na-os harmonic 83.586 116.860 # CORR 48
+ angle_coeff @angle:cc-na-p2 harmonic 78.409 125.860 # SOURCE3 14 2.2993
+ angle_coeff @angle:cc-na-p3 harmonic 78.138 125.250 # SOURCE3 8 0.1998
+ angle_coeff @angle:cc-na-p4 harmonic 84.394 127.730 # SOURCE3 7 3.6077
+ angle_coeff @angle:cc-na-p5 harmonic 79.988 124.700 # SOURCE3 13 1.4225
+ angle_coeff @angle:cc-na-s4 harmonic 61.070 121.030 # SOURCE3 10 0.5589
+ angle_coeff @angle:cc-na-s6 harmonic 62.402 123.550 # SOURCE3_SOURCE5 18 0.8360
+ angle_coeff @angle:cc-na-s harmonic 60.705 125.660 # SOURCE3 8 0.1880
+ angle_coeff @angle:cc-na-sh harmonic 62.346 123.960 # SOURCE3 10 0.3424
+ angle_coeff @angle:cc-na-ss harmonic 62.745 121.130 # CORR_SOURCE5 13 0.6360
+ angle_coeff @angle:cd-na-cd harmonic 70.492 109.900 # SOURCE3 109 1.5547
+ angle_coeff @angle:cd-na-cl harmonic 65.922 124.610 # SOURCE3 3
+ angle_coeff @angle:cd-na-f harmonic 85.431 118.030 # SOURCE3 4 0.3081
+ angle_coeff @angle:cd-na-hn harmonic 47.101 125.500 # CORR_SOURCE5 1758 1.2247
+ angle_coeff @angle:cd-na-i harmonic 57.570 125.700 # SOURCE3 6 0.7821
+ angle_coeff @angle:cd-na-n2 harmonic 84.478 121.090 # SOURCE3_SOURCE5 21 1.2340
+ angle_coeff @angle:cd-na-n4 harmonic 82.458 120.910 # SOURCE3_SOURCE5 16 2.5151
+ angle_coeff @angle:cd-na-n harmonic 87.346 110.050 # SOURCE3_SOURCE5 63 1.0193
+ angle_coeff @angle:cd-na-na harmonic 84.774 117.360 # SOURCE3_SOURCE5 38 0.6452
+ angle_coeff @angle:cd-na-nc harmonic 83.088 126.230 # CORR_SOURCE5 157 1.3576
+ angle_coeff @angle:cd-na-nd harmonic 88.120 112.360 # SOURCE3_SOURCE5 209 2.0210
+ angle_coeff @angle:cd-na-nh harmonic 82.624 123.640 # SOURCE3_SOURCE5 34 0.8283
+ angle_coeff @angle:cd-na-no harmonic 81.621 123.440 # SOURCE3_SOURCE5 15 0.5273
+ angle_coeff @angle:cd-na-o harmonic 86.644 125.210 # SOURCE3 10 0.0124
+ angle_coeff @angle:cd-na-oh harmonic 83.278 122.380 # SOURCE3 10 0.1570
+ angle_coeff @angle:cd-na-os harmonic 83.586 116.860 # CORR 48
+ angle_coeff @angle:cd-na-p2 harmonic 78.409 125.860 # SOURCE3 14 2.2993
+ angle_coeff @angle:cd-na-p3 harmonic 78.138 125.250 # SOURCE3 8 0.1998
+ angle_coeff @angle:cd-na-p4 harmonic 84.394 127.730 # SOURCE3 7
+ angle_coeff @angle:cd-na-p5 harmonic 79.988 124.700 # SOURCE3 13 1.4225
+ angle_coeff @angle:cd-na-s4 harmonic 61.070 121.030 # SOURCE3 10 0.5589
+ angle_coeff @angle:cd-na-s6 harmonic 62.402 123.550 # SOURCE3_SOURCE5 18 0.8360
+ angle_coeff @angle:cd-na-s harmonic 60.705 125.660 # SOURCE3 8 0.1880
+ angle_coeff @angle:cd-na-sh harmonic 62.346 123.960 # SOURCE3 10 0.3424
+ angle_coeff @angle:cd-na-ss harmonic 62.745 121.130 # CORR_SOURCE5 13 0.6360
+ angle_coeff @angle:cl-na-cl harmonic 73.099 122.800 # SOURCE3 1
+ angle_coeff @angle:cl-na-nc harmonic 84.560 119.360 # SOURCE3 4 1.7128
+ angle_coeff @angle:cl-na-nd harmonic 84.574 119.360 # SOURCE3 4
+ angle_coeff @angle:cl-na-os harmonic 88.543 106.580 # SOURCE3 1
+ angle_coeff @angle:cl-na-p2 harmonic 86.459 121.290 # SOURCE3 1
+ angle_coeff @angle:cl-na-pc harmonic 87.107 120.510 # SOURCE3 3 2.1985
+ angle_coeff @angle:cl-na-pd harmonic 87.107 120.510 # SOURCE3 3
+ angle_coeff @angle:cl-na-ss harmonic 70.427 111.910 # SOURCE3 1
+ angle_coeff @angle:f-na-f harmonic 106.388 120.200 # SOURCE3 1
+ angle_coeff @angle:f-na-nc harmonic 107.856 118.050 # SOURCE3 4 1.7931
+ angle_coeff @angle:f-na-nd harmonic 107.917 118.050 # SOURCE3 4
+ angle_coeff @angle:f-na-os harmonic 111.494 103.860 # SOURCE3 1
+ angle_coeff @angle:f-na-p2 harmonic 101.527 119.950 # SOURCE3 1
+ angle_coeff @angle:f-na-pc harmonic 102.647 119.100 # SOURCE3 3 2.3967
+ angle_coeff @angle:f-na-pd harmonic 102.647 119.100 # SOURCE3 3
+ angle_coeff @angle:f-na-ss harmonic 83.972 108.010 # SOURCE3 1
+ angle_coeff @angle:hn-na-hn harmonic 39.315 116.800 # SOURCE3 1
+ angle_coeff @angle:hn-na-n harmonic 61.525 111.440 # SOURCE4_SOURCE5 14 1.2883
+ angle_coeff @angle:hn-na-nc harmonic 61.377 119.550 # SOURCE3_SOURCE5 196 1.0024
+ angle_coeff @angle:hn-na-nd harmonic 61.443 119.550 # SOURCE3_SOURCE5 196 1.0024
+ angle_coeff @angle:hn-na-os harmonic 62.765 102.120 # SOURCE3_SOURCE5 20 2.5614
+ angle_coeff @angle:hn-na-p2 harmonic 52.077 122.520 # SOURCE3 1
+ angle_coeff @angle:hn-na-pc harmonic 52.878 121.480 # SOURCE3 3 2.9355
+ angle_coeff @angle:hn-na-pd harmonic 52.878 121.480 # SOURCE3 3
+ angle_coeff @angle:hn-na-ss harmonic 42.530 113.950 # SOURCE3 1
+ angle_coeff @angle:i-na-i harmonic 63.587 124.200 # SOURCE3 1
+ angle_coeff @angle:i-na-nc harmonic 73.745 120.030 # SOURCE3 4 2.0032
+ angle_coeff @angle:i-na-nd harmonic 73.742 120.030 # SOURCE3 4
+ angle_coeff @angle:i-na-os harmonic 77.062 109.910 # SOURCE3 1
+ angle_coeff @angle:i-na-p2 harmonic 78.740 122.280 # SOURCE3 1
+ angle_coeff @angle:i-na-pc harmonic 79.219 121.400 # SOURCE3 3 2.4763
+ angle_coeff @angle:i-na-pd harmonic 79.219 121.400 # SOURCE3 3
+ angle_coeff @angle:i-na-ss harmonic 62.502 118.400 # SOURCE3 1
+ angle_coeff @angle:n2-na-n2 harmonic 108.256 116.710 # SOURCE3 1
+ angle_coeff @angle:n2-na-nc harmonic 107.238 119.960 # SOURCE3 4 4.5041
+ angle_coeff @angle:n2-na-nd harmonic 107.304 119.960 # SOURCE3 4
+ angle_coeff @angle:n2-na-os harmonic 107.573 111.530 # SOURCE3 1
+ angle_coeff @angle:n2-na-p2 harmonic 98.756 124.880 # SOURCE3 1
+ angle_coeff @angle:n2-na-pc harmonic 100.212 123.180 # SOURCE3 3 4.7947
+ angle_coeff @angle:n2-na-pd harmonic 100.212 123.180 # SOURCE3 3
+ angle_coeff @angle:n2-na-ss harmonic 77.611 124.640 # SOURCE3 1
+ angle_coeff @angle:n3-na-n3 harmonic 101.150 124.000 # SOURCE3 1
+ angle_coeff @angle:n4-na-n4 harmonic 105.460 111.700 # SOURCE3 1
+ angle_coeff @angle:n4-na-nc harmonic 106.051 116.440 # SOURCE3 4 3.6604
+ angle_coeff @angle:n4-na-nd harmonic 106.108 116.440 # SOURCE3 4
+ angle_coeff @angle:n4-na-os harmonic 109.494 102.970 # SOURCE3 1
+ angle_coeff @angle:n4-na-p2 harmonic 98.207 123.560 # SOURCE3 1
+ angle_coeff @angle:n4-na-pc harmonic 99.557 121.980 # SOURCE3 3 4.4884
+ angle_coeff @angle:n4-na-pd harmonic 99.557 121.980 # SOURCE3 3
+ angle_coeff @angle:na-na-na harmonic 102.688 123.600 # SOURCE3 1
+ angle_coeff @angle:na-na-nc harmonic 106.027 119.640 # SOURCE3 4 1.6920
+ angle_coeff @angle:na-na-nd harmonic 106.088 119.640 # SOURCE3 4
+ angle_coeff @angle:na-na-os harmonic 107.416 109.470 # SOURCE3 1
+ angle_coeff @angle:na-na-p2 harmonic 99.520 121.720 # SOURCE3 1
+ angle_coeff @angle:na-na-pc harmonic 100.604 120.910 # SOURCE3 3 2.3033
+ angle_coeff @angle:na-na-pd harmonic 100.604 120.910 # SOURCE3 3
+ angle_coeff @angle:na-na-ss harmonic 79.845 116.500 # SOURCE3 1
+ angle_coeff @angle:nc-na-nc harmonic 109.391 116.300 # SOURCE3_SOURCE5 57 1.3191
+ angle_coeff @angle:nc-na-nd harmonic 106.540 122.760 # SOURCE4_SOURCE5 12 0.1496
+ angle_coeff @angle:nc-na-nh harmonic 105.667 120.550 # SOURCE3 8 1.1436
+ angle_coeff @angle:nc-na-no harmonic 104.829 119.210 # SOURCE3_SOURCE5 9 1.2751
+ angle_coeff @angle:nc-na-o harmonic 110.789 122.790 # SOURCE3 6 1.3154
+ angle_coeff @angle:nc-na-oh harmonic 106.562 119.220 # SOURCE3 4 1.7201
+ angle_coeff @angle:nc-na-os harmonic 104.244 119.650 # SOURCE3 4 1.5019
+ angle_coeff @angle:nc-na-p2 harmonic 100.917 119.990 # SOURCE3 4 3.6009
+ angle_coeff @angle:nc-na-p3 harmonic 100.275 120.070 # SOURCE3 4 3.7188
+ angle_coeff @angle:nc-na-p4 harmonic 109.789 119.770 # SOURCE3 3 0.3747
+ angle_coeff @angle:nc-na-p5 harmonic 102.963 118.950 # SOURCE3 4 3.1194
+ angle_coeff @angle:nc-na-pc harmonic 102.284 118.660 # SOURCE3 27 1.5082
+ angle_coeff @angle:nc-na-s4 harmonic 77.292 119.200 # SOURCE3 4 2.3841
+ angle_coeff @angle:nc-na-s6 harmonic 79.850 119.240 # SOURCE3 4 2.2262
+ angle_coeff @angle:nc-na-s harmonic 77.325 122.260 # SOURCE3 4 0.9173
+ angle_coeff @angle:nc-na-sh harmonic 79.494 120.500 # SOURCE3 4 1.5016
+ angle_coeff @angle:nc-na-ss harmonic 79.073 120.500 # SOURCE3 4 1.5615
+ angle_coeff @angle:nd-na-nd harmonic 109.528 116.300 # SOURCE3_SOURCE5 57 1.3191
+ angle_coeff @angle:nd-na-nh harmonic 105.728 120.550 # SOURCE3 8
+ angle_coeff @angle:nd-na-no harmonic 104.885 119.210 # SOURCE3_SOURCE5 5 1.0113
+ angle_coeff @angle:nd-na-o harmonic 110.874 122.790 # SOURCE3 6
+ angle_coeff @angle:nd-na-oh harmonic 106.624 119.220 # SOURCE3 4
+ angle_coeff @angle:nd-na-os harmonic 104.299 119.650 # SOURCE3 4
+ angle_coeff @angle:nd-na-p2 harmonic 100.941 119.990 # SOURCE3 4
+ angle_coeff @angle:nd-na-p3 harmonic 100.297 120.070 # SOURCE3 4
+ angle_coeff @angle:nd-na-p4 harmonic 109.833 119.770 # SOURCE3 3
+ angle_coeff @angle:nd-na-p5 harmonic 102.991 118.950 # SOURCE3 4
+ angle_coeff @angle:nd-na-pd harmonic 102.309 118.660 # SOURCE3 27
+ angle_coeff @angle:nd-na-s4 harmonic 77.307 119.200 # SOURCE3 4
+ angle_coeff @angle:nd-na-s6 harmonic 79.870 119.240 # SOURCE3 4
+ angle_coeff @angle:nd-na-s harmonic 77.342 122.260 # SOURCE3 4
+ angle_coeff @angle:nd-na-sh harmonic 79.514 120.500 # SOURCE3 4
+ angle_coeff @angle:nd-na-ss harmonic 79.092 120.500 # SOURCE3 4
+ angle_coeff @angle:nh-na-nh harmonic 102.761 123.600 # SOURCE3 1
+ angle_coeff @angle:nh-na-os harmonic 106.530 111.370 # SOURCE3 1
+ angle_coeff @angle:nh-na-p2 harmonic 99.889 120.860 # SOURCE3 1
+ angle_coeff @angle:nh-na-pc harmonic 100.842 120.380 # SOURCE3 6 1.3513
+ angle_coeff @angle:nh-na-pd harmonic 100.842 120.380 # SOURCE3 6
+ angle_coeff @angle:nh-na-ss harmonic 81.320 112.350 # SOURCE3 2 5.2951
+ angle_coeff @angle:n-na-n harmonic 102.160 123.800 # SOURCE3 1
+ angle_coeff @angle:n-na-nc harmonic 105.685 119.850 # SOURCE3 4 1.6156
+ angle_coeff @angle:n-na-nd harmonic 105.745 119.850 # SOURCE3 4
+ angle_coeff @angle:no-na-no harmonic 100.609 122.800 # SOURCE3 1
+ angle_coeff @angle:no-na-os harmonic 107.653 106.550 # SOURCE3 1
+ angle_coeff @angle:no-na-pc harmonic 100.336 120.110 # SOURCE3 3 2.0821
+ angle_coeff @angle:no-na-pd harmonic 100.336 120.110 # SOURCE3 3
+ angle_coeff @angle:n-na-os harmonic 109.608 104.710 # SOURCE3 1
+ angle_coeff @angle:no-na-ss harmonic 79.903 114.950 # SOURCE3 1
+ angle_coeff @angle:n-na-p2 harmonic 99.572 121.350 # SOURCE3 1
+ angle_coeff @angle:n-na-pc harmonic 100.611 120.640 # SOURCE3 3 2.0168
+ angle_coeff @angle:n-na-pd harmonic 100.611 120.640 # SOURCE3 3
+ angle_coeff @angle:n-na-ss harmonic 79.899 116.100 # SOURCE3 1
+ angle_coeff @angle:oh-na-oh harmonic 103.905 122.200 # SOURCE3 1
+ angle_coeff @angle:oh-na-p2 harmonic 100.050 120.760 # SOURCE3 1
+ angle_coeff @angle:oh-na-pc harmonic 101.133 119.990 # SOURCE3 3 2.1734
+ angle_coeff @angle:oh-na-pd harmonic 101.133 119.990 # SOURCE3 3
+ angle_coeff @angle:oh-na-ss harmonic 81.173 113.040 # SOURCE3 1
+ angle_coeff @angle:o-na-o harmonic 114.875 126.200 # SOURCE3 1
+ angle_coeff @angle:o-na-os harmonic 108.116 118.780 # SOURCE3_SOURCE5 6 0.4047
+ angle_coeff @angle:o-na-p2 harmonic 100.973 122.800 # SOURCE3 1
+ angle_coeff @angle:o-na-pc harmonic 102.067 122.340 # SOURCE3 3 1.2908
+ angle_coeff @angle:o-na-pd harmonic 102.067 122.340 # SOURCE3 3
+ angle_coeff @angle:os-na-os harmonic 108.379 104.450 # SOURCE3 2 0.0983
+ angle_coeff @angle:os-na-p2 harmonic 100.391 117.860 # SOURCE3 1
+ angle_coeff @angle:os-na-p3 harmonic 105.930 104.700 # SOURCE3 1
+ angle_coeff @angle:os-na-p5 harmonic 104.736 111.410 # SOURCE3 1
+ angle_coeff @angle:os-na-pc harmonic 100.242 119.910 # SOURCE3 3 1.9002
+ angle_coeff @angle:os-na-pd harmonic 100.242 119.910 # SOURCE3 3
+ angle_coeff @angle:os-na-s4 harmonic 81.006 105.880 # SOURCE3 2
+ angle_coeff @angle:os-na-s6 harmonic 81.137 112.000 # SOURCE3 2
+ angle_coeff @angle:os-na-ss harmonic 81.670 109.640 # SOURCE3 3 4.1395
+ angle_coeff @angle:p2-na-p2 harmonic 102.084 120.910 # SOURCE3 1
+ angle_coeff @angle:p2-na-p3 harmonic 100.105 124.800 # SOURCE3 1
+ angle_coeff @angle:p2-na-p5 harmonic 101.778 123.990 # SOURCE3 1
+ angle_coeff @angle:p2-na-pc harmonic 102.658 120.720 # SOURCE3 3 0.2407
+ angle_coeff @angle:p2-na-pd harmonic 102.658 120.720 # SOURCE3 3
+ angle_coeff @angle:p2-na-s4 harmonic 78.032 122.470 # SOURCE3 1
+ angle_coeff @angle:p2-na-s6 harmonic 79.617 122.500 # SOURCE3 1
+ angle_coeff @angle:p2-na-s harmonic 78.874 121.850 # SOURCE3 1
+ angle_coeff @angle:p2-na-sh harmonic 79.900 121.750 # SOURCE3 1
+ angle_coeff @angle:p2-na-ss harmonic 79.600 121.880 # SOURCE3 1
+ angle_coeff @angle:p3-na-p3 harmonic 99.027 126.600 # SOURCE3 1
+ angle_coeff @angle:p3-na-pc harmonic 101.182 123.320 # SOURCE3 3 4.1781
+ angle_coeff @angle:p3-na-pd harmonic 101.182 123.320 # SOURCE3 3
+ angle_coeff @angle:p5-na-p5 harmonic 102.554 124.600 # SOURCE3 1
+ angle_coeff @angle:p5-na-pc harmonic 102.835 122.690 # SOURCE3 3 3.6738
+ angle_coeff @angle:p5-na-pd harmonic 102.835 122.690 # SOURCE3 3
+ angle_coeff @angle:p5-na-ss harmonic 81.516 118.520 # SOURCE3 1
+ angle_coeff @angle:pc-na-pc harmonic 103.141 120.780 # SOURCE3 27 1.6457
+ angle_coeff @angle:pc-na-s4 harmonic 78.694 121.510 # SOURCE3 3 2.7242
+ angle_coeff @angle:pc-na-s6 harmonic 80.329 121.550 # SOURCE3 3 2.7065
+ angle_coeff @angle:pc-na-s harmonic 79.371 121.470 # SOURCE3 3 1.0668
+ angle_coeff @angle:pc-na-sh harmonic 80.524 121.080 # SOURCE3 3 1.8942
+ angle_coeff @angle:pc-na-ss harmonic 80.219 121.200 # SOURCE3 3 1.9295
+ angle_coeff @angle:pd-na-pd harmonic 103.141 120.780 # SOURCE3 27
+ angle_coeff @angle:pd-na-s4 harmonic 78.694 121.510 # SOURCE3 3
+ angle_coeff @angle:pd-na-s6 harmonic 80.329 121.550 # SOURCE3 3
+ angle_coeff @angle:pd-na-s harmonic 79.371 121.470 # SOURCE3 3
+ angle_coeff @angle:pd-na-sh harmonic 80.524 121.080 # SOURCE3 3
+ angle_coeff @angle:pd-na-ss harmonic 80.219 121.200 # SOURCE3 3
+ angle_coeff @angle:py-na-py harmonic 129.638 78.250 # SOURCE3 1
+ angle_coeff @angle:s4-na-s4 harmonic 59.656 124.200 # SOURCE3 1
+ angle_coeff @angle:s4-na-s6 harmonic 63.782 112.860 # SOURCE3 1
+ angle_coeff @angle:s4-na-ss harmonic 63.885 111.920 # SOURCE3 1
+ angle_coeff @angle:s6-na-s6 harmonic 62.342 123.200 # SOURCE3 1
+ angle_coeff @angle:s6-na-ss harmonic 63.225 119.100 # SOURCE3 1
+ angle_coeff @angle:sh-na-sh harmonic 62.052 124.600 # SOURCE3 1
+ angle_coeff @angle:sh-na-ss harmonic 63.339 118.790 # SOURCE3 1
+ angle_coeff @angle:s-na-s harmonic 60.168 126.000 # SOURCE3 1
+ angle_coeff @angle:s-na-ss harmonic 64.260 112.490 # SOURCE3 1
+ angle_coeff @angle:ss-na-ss harmonic 64.658 113.240 # SOURCE3 2 6.6084
+ angle_coeff @angle:sy-na-sy harmonic 62.187 123.200 # SOURCE3 1
+ angle_coeff @angle:ca-nb-ca harmonic 70.356 117.220 # SOURCE3_SOURCE5 3343 1.0306
+ angle_coeff @angle:ca-nb-cp harmonic 70.116 118.050 # SOURCE4_SOURCE5 160 0.7542
+ angle_coeff @angle:ca-nb-cq harmonic 70.116 118.050 # SOURCE4_SOURCE5 102 0.7384
+ angle_coeff @angle:ca-nb-nb harmonic 87.237 120.050 # SOURCE3_SOURCE5 159 0.6095
+ angle_coeff @angle:cp-nb-nb harmonic 86.918 120.960 # SOURCE4_SOURCE5 32 0.5601
+ angle_coeff @angle:nb-nb-nb harmonic 109.020 121.040 # SOURCE3 1
+ angle_coeff @angle:br-n-br harmonic 67.176 116.200 # SOURCE3 1
+ angle_coeff @angle:br-n-c harmonic 62.729 121.250 # SOURCE3_SOURCE5 10 1.6266
+ angle_coeff @angle:br-n-ca harmonic 63.323 118.190 # SOURCE3 1
+ angle_coeff @angle:br-n-cc harmonic 63.525 118.190 # SOURCE3 1
+ angle_coeff @angle:br-n-cd harmonic 63.525 118.190 # SOURCE3 1
+ angle_coeff @angle:c1-n-c1 harmonic 75.677 102.690 # SOURCE3 1
+ angle_coeff @angle:c1-n-ca harmonic 68.108 118.880 # SOURCE3 1
+ angle_coeff @angle:c1-n-cc harmonic 68.972 118.880 # SOURCE3 1
+ angle_coeff @angle:c1-n-cd harmonic 68.972 118.880 # SOURCE3 1
+ angle_coeff @angle:c2-n-c2 harmonic 67.455 116.750 # SOURCE3 1
+ angle_coeff @angle:c2-n-c3 harmonic 64.992 120.100 # SOURCE4_SOURCE5 62 2.3796
+ angle_coeff @angle:c2-n-ca harmonic 67.208 116.540 # SOURCE3 1
+ angle_coeff @angle:c2-n-cc harmonic 67.963 116.540 # SOURCE3 1
+ angle_coeff @angle:c2-n-cd harmonic 67.963 116.540 # SOURCE3 1
+ angle_coeff @angle:c2-n-hn harmonic 47.988 117.900 # SOURCE4_SOURCE5 115 1.4688
+ angle_coeff @angle:c3-n-c3 harmonic 64.880 115.640 # SOURCE4_SOURCE5 1017 2.0256
+ angle_coeff @angle:c3-n-ca harmonic 64.801 119.830 # SOURCE4_SOURCE5 448 1.9961
+ angle_coeff @angle:c3-n-cc harmonic 65.172 120.850 # CORR_SOURCE5 523 1.4176
+ angle_coeff @angle:c3-n-cd harmonic 65.172 120.850 # CORR_SOURCE5 523 1.4176
+ angle_coeff @angle:c3-n-cy harmonic 64.307 117.080 # SOURCE4_SOURCE5 120 1.3701
+ angle_coeff @angle:c3-n-hn harmonic 46.147 117.680 # SOURCE3_SOURCE5 1934 1.5065
+ angle_coeff @angle:c3-n-n2 harmonic 81.830 121.710 # SOURCE4_SOURCE5 131 1.2251
+ angle_coeff @angle:c3-n-n harmonic 82.901 115.390 # SOURCE4_SOURCE5 28 1.0963
+ angle_coeff @angle:c3-n-nc harmonic 84.094 115.280 # CORR_SOURCE5 61 0.8561
+ angle_coeff @angle:c3-n-nd harmonic 84.094 115.280 # CORR_SOURCE5 61 0.8561
+ angle_coeff @angle:c3-n-oh harmonic 83.734 112.970 # SOURCE4_SOURCE5 82 0.8203
+ angle_coeff @angle:c3-n-os harmonic 83.821 112.540 # SOURCE4_SOURCE5 42 1.7642
+ angle_coeff @angle:c3-n-sy harmonic 62.308 120.880 # SOURCE4_SOURCE5 13 1.1569
+ angle_coeff @angle:ca-n-ca harmonic 66.671 117.370 # SOURCE4_SOURCE5 99 1.5139
+ angle_coeff @angle:ca-n-cc harmonic 68.390 114.010 # CORR_SOURCE5 53 1.0051
+ angle_coeff @angle:ca-n-cd harmonic 68.390 114.010 # CORR_SOURCE5 53 1.0051
+ angle_coeff @angle:ca-n-cl harmonic 71.199 117.720 # SOURCE3 1
+ angle_coeff @angle:ca-n-f harmonic 86.043 114.920 # SOURCE3 1
+ angle_coeff @angle:ca-n-hn harmonic 47.989 116.000 # SOURCE4_SOURCE5 1451 1.8612
+ angle_coeff @angle:ca-n-i harmonic 59.954 119.300 # SOURCE3 1
+ angle_coeff @angle:ca-n-n2 harmonic 83.352 122.020 # SOURCE4_SOURCE5 12 0.9977
+ angle_coeff @angle:ca-n-n4 harmonic 80.984 122.980 # SOURCE3 1
+ angle_coeff @angle:ca-n-n harmonic 83.301 118.550 # SOURCE4_SOURCE5 46 0.3283
+ angle_coeff @angle:ca-n-na harmonic 82.957 119.300 # SOURCE4_SOURCE5 47 0.3131
+ angle_coeff @angle:ca-n-nc harmonic 85.318 116.500 # CORR_SOURCE5 14 1.6910
+ angle_coeff @angle:ca-n-nd harmonic 85.318 116.500 # CORR_SOURCE5 14 1.6910
+ angle_coeff @angle:ca-n-nh harmonic 84.129 116.450 # SOURCE3 1
+ angle_coeff @angle:ca-n-p2 harmonic 83.158 112.320 # SOURCE3 1
+ angle_coeff @angle:ca-n-p3 harmonic 77.529 125.110 # SOURCE3 1
+ angle_coeff @angle:ca-n-s4 harmonic 62.152 118.400 # SOURCE3 1
+ angle_coeff @angle:ca-n-s6 harmonic 63.800 117.320 # SOURCE3 1
+ angle_coeff @angle:ca-n-ss harmonic 63.794 116.600 # SOURCE3 1
+ angle_coeff @angle:c-n-c1 harmonic 69.561 117.040 # SOURCE3 1
+ angle_coeff @angle:c-n-c2 harmonic 66.426 122.150 # SOURCE3 9 5.1016
+ angle_coeff @angle:c-n-c3 harmonic 65.252 120.690 # SOURCE3_SOURCE5 4556 2.1510
+ angle_coeff @angle:c3-nc-cd harmonic 69.940 109.510 # SOURCE3 9 5.4142
+ angle_coeff @angle:c-n-c harmonic 65.616 127.080 # SOURCE4_SOURCE5 1415 2.1363
+ angle_coeff @angle:c-n-ca harmonic 65.694 123.710 # SOURCE3 10 3.8159
+ angle_coeff @angle:ca-nc-ca harmonic 71.962 109.950 # SOURCE3 1
+ angle_coeff @angle:ca-nc-cd harmonic 74.608 104.880 # CORR_SOURCE5 766 1.8814
+ angle_coeff @angle:ca-nc-n harmonic 92.070 104.690 # CORR 2
+ angle_coeff @angle:ca-nc-na harmonic 93.072 102.760 # CORR_SOURCE5 25 0.7558
+ angle_coeff @angle:ca-nc-os harmonic 90.719 104.480 # CORR_SOURCE5 16 0.1832
+ angle_coeff @angle:ca-nc-ss harmonic 70.369 107.070 # SOURCE3_SOURCE5 17 0.3771
+ angle_coeff @angle:c-n-cc harmonic 66.579 123.270 # SOURCE3_SOURCE5 805 2.2636
+ angle_coeff @angle:c-nc-ca harmonic 67.794 120.660 # CORR 2
+ angle_coeff @angle:cc-n-cc harmonic 70.783 108.920 # SOURCE3 11 0.3167
+ angle_coeff @angle:cc-nc-cc harmonic 73.120 103.760 # CORR_SOURCE5 6 0.0439
+ angle_coeff @angle:cc-nc-cd harmonic 73.871 105.490 # CORR_SOURCE5 1810 1.9032
+ angle_coeff @angle:c-nc-cd harmonic 68.639 120.490 # CORR_SOURCE5 205 1.1318
+ angle_coeff @angle:cc-n-cl harmonic 71.592 117.720 # SOURCE3 1
+ angle_coeff @angle:cc-nc-na harmonic 92.369 102.970 # SOURCE3 1
+ angle_coeff @angle:cc-nc-nd harmonic 91.732 108.620 # SOURCE3_SOURCE5 82 1.5614
+ angle_coeff @angle:c-n-cd harmonic 66.579 123.270 # SOURCE3_SOURCE5 805 2.2636
+ angle_coeff @angle:cd-nc-cd harmonic 71.496 117.300 # CORR_SOURCE5 18 0.3907
+ angle_coeff @angle:cd-nc-n harmonic 88.099 117.190 # CORR 64
+ angle_coeff @angle:cd-nc-na harmonic 93.753 103.820 # SOURCE3_SOURCE5 919 1.7445
+ angle_coeff @angle:cd-nc-nc harmonic 91.676 107.820 # CORR_SOURCE5 457 1.5268
+ angle_coeff @angle:cd-nc-os harmonic 91.671 104.670 # CORR_SOURCE5 184 0.8204
+ angle_coeff @angle:cd-nc-ss harmonic 70.508 108.070 # CORR_SOURCE5 95 1.3804
+ angle_coeff @angle:c-n-ce harmonic 63.457 131.380 # SOURCE4_SOURCE5 371 1.5975
+ angle_coeff @angle:cc-n-f harmonic 87.015 114.920 # SOURCE3 1
+ angle_coeff @angle:cc-n-hn harmonic 48.285 119.260 # CORR_SOURCE5 459 1.7223
+ angle_coeff @angle:cc-n-i harmonic 59.973 119.300 # SOURCE3 1
+ angle_coeff @angle:c-n-cl harmonic 72.034 116.350 # SOURCE4 11 0.6829
+ angle_coeff @angle:cc-n-n2 harmonic 88.496 110.870 # SOURCE3 1
+ angle_coeff @angle:cc-n-n harmonic 83.245 121.370 # SOURCE3 1
+ angle_coeff @angle:cc-n-na harmonic 84.492 117.570 # SOURCE3 1
+ angle_coeff @angle:cc-n-nc harmonic 88.107 111.890 # CORR_SOURCE5 20 0.7095
+ angle_coeff @angle:cc-n-nh harmonic 84.683 117.520 # SOURCE3 1
+ angle_coeff @angle:cc-n-no harmonic 83.522 115.920 # SOURCE3 1
+ angle_coeff @angle:cc-n-o harmonic 88.192 120.540 # SOURCE3 1
+ angle_coeff @angle:cc-n-oh harmonic 83.905 119.300 # SOURCE3_SOURCE5 7 0.3237
+ angle_coeff @angle:cc-n-os harmonic 85.167 115.560 # SOURCE3 1
+ angle_coeff @angle:cc-n-p2 harmonic 83.596 112.320 # SOURCE3 1
+ angle_coeff @angle:cc-n-p3 harmonic 77.892 125.110 # SOURCE3 1
+ angle_coeff @angle:cc-n-p5 harmonic 81.119 121.000 # SOURCE3 1
+ angle_coeff @angle:cc-n-s4 harmonic 62.446 118.400 # SOURCE3 1
+ angle_coeff @angle:cc-n-s6 harmonic 64.150 117.320 # SOURCE3 1
+ angle_coeff @angle:cc-n-s harmonic 62.506 118.290 # SOURCE3 1
+ angle_coeff @angle:cc-n-sh harmonic 63.393 119.130 # SOURCE3 1
+ angle_coeff @angle:cc-n-ss harmonic 64.137 116.600 # SOURCE3 2
+ angle_coeff @angle:c-n-cx harmonic 65.394 122.070 # SOURCE4 11 1.9478
+ angle_coeff @angle:c-n-cy harmonic 73.625 94.220 # SOURCE4_SOURCE5 674 1.8186
+ angle_coeff @angle:cd-n-cd harmonic 70.783 108.920 # SOURCE3 11
+ angle_coeff @angle:cd-n-cl harmonic 71.592 117.720 # SOURCE3 1
+ angle_coeff @angle:cd-n-f harmonic 87.015 114.920 # SOURCE3 1
+ angle_coeff @angle:cd-n-hn harmonic 48.285 119.260 # CORR_SOURCE5 459 1.7223
+ angle_coeff @angle:cd-n-i harmonic 59.973 119.300 # SOURCE3 1
+ angle_coeff @angle:cd-n-n2 harmonic 88.496 110.870 # SOURCE3 1
+ angle_coeff @angle:cd-n-n harmonic 83.245 121.370 # SOURCE3 1
+ angle_coeff @angle:cd-n-na harmonic 84.492 117.570 # SOURCE3 1
+ angle_coeff @angle:cd-n-nd harmonic 88.107 111.890 # CORR_SOURCE5 20 0.7095
+ angle_coeff @angle:cd-n-nh harmonic 84.683 117.520 # SOURCE3 1
+ angle_coeff @angle:cd-n-no harmonic 83.522 115.920 # SOURCE3 1
+ angle_coeff @angle:cd-n-o harmonic 88.192 120.540 # SOURCE3 1
+ angle_coeff @angle:cd-n-oh harmonic 83.905 119.300 # SOURCE3_SOURCE5 7 0.3237
+ angle_coeff @angle:cd-n-os harmonic 85.167 115.560 # SOURCE3 1
+ angle_coeff @angle:cd-n-p2 harmonic 83.596 112.320 # SOURCE3 1
+ angle_coeff @angle:cd-n-p3 harmonic 77.892 125.110 # SOURCE3 1
+ angle_coeff @angle:cd-n-p5 harmonic 81.119 121.000 # SOURCE3 1
+ angle_coeff @angle:cd-n-s4 harmonic 62.446 118.400 # SOURCE3 1
+ angle_coeff @angle:cd-n-s6 harmonic 64.150 117.320 # SOURCE3 1
+ angle_coeff @angle:cd-n-s harmonic 62.506 118.290 # SOURCE3 1
+ angle_coeff @angle:cd-n-sh harmonic 63.393 119.130 # SOURCE3 1
+ angle_coeff @angle:cd-n-ss harmonic 64.137 116.600 # SOURCE3 2 1.8318
+ angle_coeff @angle:ce-n-cy harmonic 66.660 111.710 # CORR_SOURCE5 226 2.0477
+ angle_coeff @angle:c-n-f harmonic 89.555 108.630 # SOURCE3 3 4.6785
+ angle_coeff @angle:cf-n-cy harmonic 66.660 111.710 # CORR_SOURCE5 226 2.0477
+ angle_coeff @angle:c-n-hn harmonic 48.691 117.550 # SOURCE3_SOURCE5 5866 1.6058
+ angle_coeff @angle:c-n-i harmonic 59.703 120.380 # SOURCE3 5 2.1600
+ angle_coeff @angle:cl-n-cl harmonic 81.959 111.690 # SOURCE3 1
+ angle_coeff @angle:c-n-n2 harmonic 85.152 119.910 # SOURCE3_SOURCE5 237 1.7782
+ angle_coeff @angle:c-n-n3 harmonic 83.740 120.100 # SOURCE3_SOURCE5 90 1.4705
+ angle_coeff @angle:c-n-n4 harmonic 85.688 112.320 # SOURCE3 5 1.2622
+ angle_coeff @angle:c-n-n harmonic 84.328 118.420 # SOURCE3 10 2.8922
+ angle_coeff @angle:c-n-na harmonic 86.815 111.500 # SOURCE3_SOURCE5 60 1.0005
+ angle_coeff @angle:na-nc-nd harmonic 116.802 106.240 # SOURCE3_SOURCE5 145 0.6824
+ angle_coeff @angle:c-n-nc harmonic 83.462 124.860 # CORR_SOURCE5 117 2.2930
+ angle_coeff @angle:nc-nc-nd harmonic 113.624 111.460 # CORR_SOURCE5 97 0.5962
+ angle_coeff @angle:c-n-nd harmonic 83.462 124.860 # CORR_SOURCE5 117 2.2930
+ angle_coeff @angle:nd-nc-os harmonic 114.084 107.220 # SOURCE3 3 0.4707
+ angle_coeff @angle:c-n-nh harmonic 84.310 118.710 # SOURCE4_SOURCE5 52 1.7764
+ angle_coeff @angle:c-n-no harmonic 82.773 118.160 # SOURCE3 4 5.4870
+ angle_coeff @angle:c-n-o harmonic 89.074 118.360 # SOURCE3_SOURCE5 14 3.9188
+ angle_coeff @angle:c-n-oh harmonic 85.324 115.510 # SOURCE3_SOURCE5 128 0.8808
+ angle_coeff @angle:c-n-os harmonic 86.126 113.140 # SOURCE3 7 3.0839
+ angle_coeff @angle:c-n-p2 harmonic 79.405 124.560 # SOURCE3 8 3.6907
+ angle_coeff @angle:c-n-p3 harmonic 78.725 122.540 # SOURCE3 9 4.4802
+ angle_coeff @angle:c-n-p4 harmonic 79.728 123.440 # SOURCE3 1
+ angle_coeff @angle:c-n-p5 harmonic 78.739 128.500 # SOURCE4 6 0.5353
+ angle_coeff @angle:c-n-pc harmonic 79.905 122.230 # SOURCE3 3 2.8787
+ angle_coeff @angle:c-n-pd harmonic 79.905 122.230 # SOURCE3 3
+ angle_coeff @angle:c-n-s4 harmonic 61.938 120.410 # SOURCE3 4 3.1760
+ angle_coeff @angle:c-n-s6 harmonic 62.226 124.760 # SOURCE4_SOURCE5 44 1.7490
+ angle_coeff @angle:c-n-s harmonic 60.447 126.550 # SOURCE3 3 4.3365
+ angle_coeff @angle:c-n-sh harmonic 63.302 119.540 # SOURCE3 4 1.7681
+ angle_coeff @angle:c-n-ss harmonic 62.795 121.710 # SOURCE3_SOURCE5 23 1.8428
+ angle_coeff @angle:c-n-sy harmonic 62.308 124.690 # SOURCE4_SOURCE5 124 1.1647
+ angle_coeff @angle:cx-n-hn harmonic 46.588 118.500 # SOURCE4_SOURCE5 12 0.6959
+ angle_coeff @angle:cx-n-os harmonic 121.869 54.040 # SOURCE3 1
+ angle_coeff @angle:cy-n-hn harmonic 45.639 119.110 # SOURCE4_SOURCE5 156 1.4586
+ angle_coeff @angle:c3-nd-cc harmonic 69.940 109.510 # SOURCE3 9
+ angle_coeff @angle:ca-nd-ca harmonic 71.962 109.950 # SOURCE3 1
+ angle_coeff @angle:ca-nd-cc harmonic 74.608 104.880 # CORR_SOURCE5 766 1.8814
+ angle_coeff @angle:ca-nd-n harmonic 92.070 104.690 # CORR 2
+ angle_coeff @angle:ca-nd-na harmonic 93.131 102.760 # CORR_SOURCE5 25 0.7558
+ angle_coeff @angle:ca-nd-nc harmonic 92.520 108.340 # SOURCE4_SOURCE5 23 0.2293
+ angle_coeff @angle:ca-nd-os harmonic 90.719 104.480 # CORR_SOURCE5 16 0.1832
+ angle_coeff @angle:ca-nd-ss harmonic 70.369 107.070 # SOURCE3_SOURCE5 17 0.3771
+ angle_coeff @angle:c-nd-ca harmonic 67.794 120.660 # CORR 2
+ angle_coeff @angle:c-nd-cc harmonic 68.639 120.490 # CORR_SOURCE5 205 1.1318
+ angle_coeff @angle:cc-nd-cc harmonic 71.496 117.300 # CORR_SOURCE5 18 0.3907
+ angle_coeff @angle:cc-nd-cd harmonic 73.871 105.490 # CORR_SOURCE5 1810 1.9032
+ angle_coeff @angle:cc-nd-n harmonic 88.099 117.190 # CORR 64
+ angle_coeff @angle:cc-nd-na harmonic 93.815 103.820 # SOURCE3_SOURCE5 919 1.7445
+ angle_coeff @angle:cc-nd-nd harmonic 91.676 107.820 # CORR_SOURCE5 457 1.5268
+ angle_coeff @angle:cc-nd-os harmonic 91.671 104.670 # CORR_SOURCE5 184 0.8204
+ angle_coeff @angle:cc-nd-ss harmonic 70.508 108.070 # CORR_SOURCE5 95 1.3804
+ angle_coeff @angle:cd-nd-cd harmonic 73.120 103.760 # CORR_SOURCE5 6 0.0439
+ angle_coeff @angle:cd-nd-na harmonic 92.426 102.970 # SOURCE3 1
+ angle_coeff @angle:cd-nd-nc harmonic 91.732 108.620 # SOURCE3_SOURCE5 82 1.5614
+ angle_coeff @angle:na-nd-nc harmonic 116.883 106.240 # SOURCE3_SOURCE5 145 0.6824
+ angle_coeff @angle:nc-nd-nd harmonic 113.624 111.460 # CORR_SOURCE5 97 0.5962
+ angle_coeff @angle:nc-nd-os harmonic 114.084 107.220 # SOURCE3 3
+ angle_coeff @angle:c1-ne-ca harmonic 62.618 151.950 # CORR_SOURCE5 15 1.4352
+ angle_coeff @angle:c1-ne-cg harmonic 67.861 140.000 # SOURCE2 1
+ angle_coeff @angle:c2-ne-ca harmonic 68.492 120.830 # CORR_SOURCE5 103 1.9474
+ angle_coeff @angle:c2-ne-ce harmonic 70.313 116.010 # SOURCE3_SOURCE5 34 2.0813
+ angle_coeff @angle:c2-ne-cg harmonic 70.178 123.230 # SOURCE4_SOURCE5 39 1.0918
+ angle_coeff @angle:c2-ne-n2 harmonic 93.623 113.310 # SOURCE3 1
+ angle_coeff @angle:c2-ne-ne harmonic 88.990 110.860 # SOURCE3 7 4.5874
+ angle_coeff @angle:c2-ne-p2 harmonic 84.105 134.030 # SOURCE3 1
+ angle_coeff @angle:c2-ne-pe harmonic 82.533 120.520 # SOURCE3 8 8.1381
+ angle_coeff @angle:c2-ne-px harmonic 83.910 117.750 # SOURCE3 5 0.8581
+ angle_coeff @angle:c2-ne-py harmonic 88.230 117.040 # SOURCE3 3 1.4398
+ angle_coeff @angle:c2-ne-sx harmonic 62.652 111.980 # SOURCE3 3 0.4090
+ angle_coeff @angle:c2-ne-sy harmonic 65.555 120.600 # CORR_SOURCE5 19 1.1215
+ angle_coeff @angle:ca-ne-cf harmonic 68.142 121.710 # CORR_SOURCE5 29 1.8572
+ angle_coeff @angle:ca-ne-n2 harmonic 88.697 114.350 # CORR_SOURCE5 15 1.3133
+ angle_coeff @angle:ca-ne-nf harmonic 88.592 115.170 # CORR_SOURCE5 98 0.8636
+ angle_coeff @angle:ca-ne-o harmonic 89.200 115.690 # SOURCE3_SOURCE5 18 1.7090
+ angle_coeff @angle:ca-ne-p2 harmonic 87.186 118.090 # SOURCE3 1
+ angle_coeff @angle:ca-ne-s harmonic 68.068 120.110 # SOURCE3 1
+ angle_coeff @angle:c-ne-c2 harmonic 69.660 118.530 # CORR 6
+ angle_coeff @angle:ce-ne-n2 harmonic 90.497 111.190 # SOURCE3 1
+ angle_coeff @angle:ce-ne-o harmonic 91.180 112.160 # SOURCE3 1
+ angle_coeff @angle:ce-ne-p2 harmonic 87.896 117.020 # SOURCE3 1
+ angle_coeff @angle:ce-ne-s harmonic 69.440 116.280 # SOURCE3 1
+ angle_coeff @angle:cg-ne-n1 harmonic 90.226 120.200 # SOURCE2 1
+ angle_coeff @angle:cg-ne-n2 harmonic 92.273 113.390 # SOURCE3 1
+ angle_coeff @angle:cg-ne-o harmonic 93.028 114.700 # SOURCE2 1
+ angle_coeff @angle:cg-ne-p2 harmonic 88.388 119.570 # SOURCE3 1
+ angle_coeff @angle:cg-ne-s harmonic 70.232 117.700 # SOURCE3 1
+ angle_coeff @angle:c-ne-sy harmonic 65.604 116.430 # SOURCE4_SOURCE5 16 1.7300
+ angle_coeff @angle:n2-ne-n2 harmonic 121.491 107.220 # SOURCE3 1
+ angle_coeff @angle:n2-ne-ne harmonic 112.157 110.720 # SOURCE3 9 6.1488
+ angle_coeff @angle:n2-ne-o harmonic 119.624 114.100 # SOURCE3 1
+ angle_coeff @angle:n2-ne-p2 harmonic 116.902 109.660 # SOURCE3 1
+ angle_coeff @angle:n2-ne-pe harmonic 107.386 112.150 # SOURCE3 7 6.5273
+ angle_coeff @angle:n2-ne-px harmonic 106.135 115.970 # SOURCE3 3 1.9854
+ angle_coeff @angle:n2-ne-py harmonic 112.046 114.600 # SOURCE3 3 2.9261
+ angle_coeff @angle:n2-ne-s harmonic 89.721 115.900 # SOURCE3 1
+ angle_coeff @angle:n2-ne-sx harmonic 80.235 107.290 # SOURCE3 1
+ angle_coeff @angle:n2-ne-sy harmonic 85.721 111.210 # SOURCE3 1
+ angle_coeff @angle:ne-ne-o harmonic 113.544 110.450 # SOURCE3 10 1.8535
+ angle_coeff @angle:ne-ne-p2 harmonic 110.510 114.390 # SOURCE3 6 4.0528
+ angle_coeff @angle:ne-ne-s harmonic 86.406 115.950 # SOURCE3 6 3.4604
+ angle_coeff @angle:o-ne-o harmonic 116.666 124.090 # SOURCE3 2 8.7534
+ angle_coeff @angle:o-ne-pe harmonic 99.245 132.320 # SOURCE3 11 23.9559
+ angle_coeff @angle:o-ne-px harmonic 109.115 110.620 # SOURCE3 1
+ angle_coeff @angle:o-ne-py harmonic 114.678 110.790 # SOURCE3 4 1.6818
+ angle_coeff @angle:o-ne-s harmonic 89.941 117.190 # SOURCE3 2 0.0225
+ angle_coeff @angle:o-ne-sx harmonic 79.732 108.920 # SOURCE3 1
+ angle_coeff @angle:o-ne-sy harmonic 86.078 111.340 # SOURCE3 1
+ angle_coeff @angle:p2-ne-pe harmonic 110.473 116.810 # SOURCE3 1
+ angle_coeff @angle:p2-ne-px harmonic 105.767 128.350 # SOURCE3 1
+ angle_coeff @angle:p2-ne-py harmonic 111.507 123.470 # SOURCE3 1
+ angle_coeff @angle:p2-ne-sx harmonic 83.857 112.120 # SOURCE3 1
+ angle_coeff @angle:p2-ne-sy harmonic 87.708 115.730 # SOURCE3 1
+ angle_coeff @angle:pe-ne-s harmonic 87.031 115.730 # SOURCE3 1
+ angle_coeff @angle:px-ne-s harmonic 81.843 131.840 # SOURCE3 1
+ angle_coeff @angle:py-ne-s harmonic 90.262 116.180 # SOURCE3 4 3.7135
+ angle_coeff @angle:s-ne-s harmonic 70.545 120.870 # SOURCE3 1
+ angle_coeff @angle:s-ne-sx harmonic 65.416 112.960 # SOURCE3 1
+ angle_coeff @angle:s-ne-sy harmonic 67.679 119.630 # SOURCE3 1
+ angle_coeff @angle:c1-nf-ca harmonic 62.618 151.950 # CORR_SOURCE5 15 1.4352
+ angle_coeff @angle:c1-nf-ch harmonic 67.861 140.000 # SOURCE2 1
+ angle_coeff @angle:c2-nf-ca harmonic 68.492 120.830 # CORR_SOURCE5 103 1.9474
+ angle_coeff @angle:c2-nf-cf harmonic 70.313 116.010 # SOURCE3_SOURCE5 31 2.1630
+ angle_coeff @angle:c2-nf-n2 harmonic 93.623 113.310 # SOURCE3 1
+ angle_coeff @angle:c2-nf-nf harmonic 88.990 110.860 # SOURCE3 7
+ angle_coeff @angle:c2-nf-p2 harmonic 84.105 134.030 # SOURCE3 1
+ angle_coeff @angle:c2-nf-pf harmonic 82.533 120.520 # SOURCE3 8
+ angle_coeff @angle:c2-nf-px harmonic 83.910 117.750 # SOURCE3 5
+ angle_coeff @angle:c2-nf-py harmonic 88.230 117.040 # SOURCE3 3
+ angle_coeff @angle:c2-nf-sx harmonic 62.652 111.980 # SOURCE3 3
+ angle_coeff @angle:c2-nf-sy harmonic 65.555 120.600 # CORR_SOURCE5 19 1.1215
+ angle_coeff @angle:ca-nf-ce harmonic 68.142 121.710 # CORR_SOURCE5 29 1.8572
+ angle_coeff @angle:ca-nf-n2 harmonic 88.697 114.350 # CORR_SOURCE5 15 1.3133
+ angle_coeff @angle:ca-nf-ne harmonic 88.592 115.170 # CORR_SOURCE5 98 0.8636
+ angle_coeff @angle:ca-nf-o harmonic 89.200 115.690 # SOURCE3_SOURCE5 15 1.8257
+ angle_coeff @angle:ca-nf-p2 harmonic 87.186 118.090 # SOURCE3 1
+ angle_coeff @angle:ca-nf-s harmonic 68.068 120.110 # SOURCE3 1
+ angle_coeff @angle:c-nf-c2 harmonic 69.660 118.530 # CORR 6
+ angle_coeff @angle:cf-nf-n2 harmonic 90.497 111.190 # SOURCE3 1
+ angle_coeff @angle:cf-nf-o harmonic 91.180 112.160 # SOURCE3 1
+ angle_coeff @angle:cf-nf-p2 harmonic 87.896 117.020 # SOURCE3 1
+ angle_coeff @angle:cf-nf-s harmonic 69.440 116.280 # SOURCE3 1
+ angle_coeff @angle:ch-nf-n1 harmonic 90.226 120.200 # SOURCE2 1
+ angle_coeff @angle:ch-nf-n2 harmonic 92.273 113.390 # SOURCE3 1
+ angle_coeff @angle:ch-nf-o harmonic 93.028 114.700 # SOURCE2 1
+ angle_coeff @angle:ch-nf-p2 harmonic 88.388 119.570 # SOURCE3 1
+ angle_coeff @angle:ch-nf-s harmonic 70.232 117.700 # SOURCE3 1
+ angle_coeff @angle:f-n-f harmonic 116.092 102.980 # SOURCE3 1
+ angle_coeff @angle:n2-nf-n2 harmonic 121.491 107.220 # SOURCE3 1
+ angle_coeff @angle:n2-nf-nf harmonic 112.157 110.720 # SOURCE3 9
+ angle_coeff @angle:n2-nf-o harmonic 119.624 114.100 # SOURCE3 1
+ angle_coeff @angle:n2-nf-p2 harmonic 116.902 109.660 # SOURCE3 1
+ angle_coeff @angle:n2-nf-pf harmonic 107.386 112.150 # SOURCE3 7
+ angle_coeff @angle:n2-nf-px harmonic 106.135 115.970 # SOURCE3 3
+ angle_coeff @angle:n2-nf-py harmonic 112.046 114.600 # SOURCE3 3
+ angle_coeff @angle:n2-nf-s harmonic 89.721 115.900 # SOURCE3 1
+ angle_coeff @angle:n2-nf-sx harmonic 80.235 107.290 # SOURCE3 1
+ angle_coeff @angle:n2-nf-sy harmonic 85.721 111.210 # SOURCE3 1
+ angle_coeff @angle:nf-nf-o harmonic 113.544 110.450 # SOURCE3 10
+ angle_coeff @angle:nf-nf-p2 harmonic 110.510 114.390 # SOURCE3 6
+ angle_coeff @angle:nf-nf-s harmonic 86.406 115.950 # SOURCE3 6
+ angle_coeff @angle:o-nf-o harmonic 116.666 124.090 # SOURCE3 2
+ angle_coeff @angle:o-nf-pf harmonic 99.245 132.320 # SOURCE3 11
+ angle_coeff @angle:o-nf-px harmonic 109.115 110.620 # SOURCE3 1
+ angle_coeff @angle:o-nf-py harmonic 114.678 110.790 # SOURCE3 4
+ angle_coeff @angle:o-nf-s harmonic 89.941 117.190 # SOURCE3 2
+ angle_coeff @angle:o-nf-sx harmonic 79.732 108.920 # SOURCE3 1
+ angle_coeff @angle:o-nf-sy harmonic 86.078 111.340 # SOURCE3 1
+ angle_coeff @angle:p2-nf-pf harmonic 110.473 116.810 # SOURCE3 1
+ angle_coeff @angle:p2-nf-px harmonic 105.767 128.350 # SOURCE3 1
+ angle_coeff @angle:p2-nf-py harmonic 111.507 123.470 # SOURCE3 1
+ angle_coeff @angle:p2-nf-sx harmonic 83.857 112.120 # SOURCE3 1
+ angle_coeff @angle:p2-nf-sy harmonic 87.708 115.730 # SOURCE3 1
+ angle_coeff @angle:pf-nf-s harmonic 87.031 115.730 # SOURCE3 1
+ angle_coeff @angle:px-nf-s harmonic 81.843 131.840 # SOURCE3 1
+ angle_coeff @angle:py-nf-s harmonic 90.262 116.180 # SOURCE3 4
+ angle_coeff @angle:s-nf-s harmonic 70.545 120.870 # SOURCE3 1
+ angle_coeff @angle:s-nf-sx harmonic 65.416 112.960 # SOURCE3 1
+ angle_coeff @angle:s-nf-sy harmonic 67.679 119.630 # SOURCE3 1
+ angle_coeff @angle:br-nh-br harmonic 67.679 106.270 # SOURCE3 1
+ angle_coeff @angle:br-nh-ca harmonic 63.138 111.880 # SOURCE3 1
+ angle_coeff @angle:br-nh-hn harmonic 41.986 101.560 # SOURCE3 1
+ angle_coeff @angle:c1-nh-c1 harmonic 70.255 116.980 # SOURCE3 1
+ angle_coeff @angle:c1-nh-c2 harmonic 67.255 123.350 # SOURCE4_SOURCE5 17 1.3108
+ angle_coeff @angle:c1-nh-ca harmonic 67.561 122.360 # SOURCE3 3 1.2016
+ angle_coeff @angle:c1-nh-hn harmonic 49.868 117.400 # SOURCE4_SOURCE5 22 0.6517
+ angle_coeff @angle:c2-nh-c2 harmonic 65.835 124.730 # SOURCE4_SOURCE5 107 1.4158
+ angle_coeff @angle:c2-nh-c3 harmonic 64.232 123.710 # SOURCE3 8 3.5348
+ angle_coeff @angle:c2-nh-ca harmonic 65.131 127.560 # SOURCE4_SOURCE5 258 2.3985
+ angle_coeff @angle:c2-nh-cc harmonic 65.733 126.350 # CORR_SOURCE5 14 0.8394
+ angle_coeff @angle:c2-nh-cd harmonic 65.733 126.350 # CORR_SOURCE5 14 0.8394
+ angle_coeff @angle:c2-nh-cx harmonic 64.299 124.350 # SOURCE4_SOURCE5 21 1.6877
+ angle_coeff @angle:c2-nh-hn harmonic 48.954 115.090 # SOURCE4_SOURCE5 2743 1.5424
+ angle_coeff @angle:c2-nh-n2 harmonic 85.013 120.220 # SOURCE4_SOURCE5 101 1.0922
+ angle_coeff @angle:c2-nh-n3 harmonic 84.289 116.870 # SOURCE4_SOURCE5 35 1.4173
+ angle_coeff @angle:c2-nh-no harmonic 82.173 125.620 # SOURCE4_SOURCE5 19 0.8850
+ angle_coeff @angle:c2-nh-oh harmonic 86.014 112.180 # SOURCE4_SOURCE5 38 1.3409
+ angle_coeff @angle:c2-nh-os harmonic 85.749 112.950 # SOURCE4_SOURCE5 14 0.4455
+ angle_coeff @angle:c2-nh-sy harmonic 63.190 121.130 # SOURCE4_SOURCE5 20 0.5133
+ angle_coeff @angle:c3-nh-c3 harmonic 65.106 114.510 # SOURCE4_SOURCE5 1386 2.1206
+ angle_coeff @angle:c3-nh-ca harmonic 65.249 119.980 # SOURCE3_SOURCE5 1640 2.1716
+ angle_coeff @angle:c3-nh-cc harmonic 65.571 119.720 # CORR_SOURCE5 638 2.4802
+ angle_coeff @angle:c3-nh-cd harmonic 65.571 119.720 # CORR_SOURCE5 638 2.4802
+ angle_coeff @angle:c3-nh-cf harmonic 65.126 120.120 # SOURCE4_SOURCE5 52 2.0459
+ angle_coeff @angle:c3-nh-cz harmonic 64.716 125.460 # SOURCE4_SOURCE5 25 0.5651
+ angle_coeff @angle:c3-nh-hn harmonic 46.421 115.990 # SOURCE3_SOURCE5 1206 1.7716
+ angle_coeff @angle:c3-nh-n2 harmonic 85.302 112.350 # SOURCE3 9 4.0058
+ angle_coeff @angle:c3-nh-n harmonic 84.428 111.270 # SOURCE4_SOURCE5 20 2.2657
+ angle_coeff @angle:c3-nh-na harmonic 84.049 112.390 # SOURCE4_SOURCE5 18 1.3421
+ angle_coeff @angle:c3-nh-p2 harmonic 80.321 123.350 # SOURCE3 1
+ angle_coeff @angle:c3-nh-sy harmonic 63.547 116.320 # SOURCE4_SOURCE5 31 1.3018
+ angle_coeff @angle:ca-nh-ca harmonic 65.187 127.460 # SOURCE3 2 0.0002
+ angle_coeff @angle:ca-nh-cc harmonic 64.885 129.800 # CORR_SOURCE5 49 1.2126
+ angle_coeff @angle:ca-nh-cd harmonic 64.885 129.800 # CORR_SOURCE5 49 1.2126
+ angle_coeff @angle:ca-nh-cl harmonic 71.441 113.150 # SOURCE3 1
+ angle_coeff @angle:ca-nh-cx harmonic 64.495 123.700 # SOURCE4_SOURCE5 80 0.6122
+ angle_coeff @angle:ca-nh-f harmonic 89.432 106.090 # SOURCE3 3 1.0660
+ angle_coeff @angle:ca-nh-hn harmonic 48.787 116.070 # SOURCE4_SOURCE5 5026 1.3182
+ angle_coeff @angle:ca-nh-i harmonic 58.875 117.830 # SOURCE3 1
+ angle_coeff @angle:ca-nh-n1 harmonic 86.539 117.130 # HF/6-31G* 1
+ angle_coeff @angle:ca-nh-n2 harmonic 84.736 121.130 # SOURCE4_SOURCE5 61 1.2262
+ angle_coeff @angle:ca-nh-n3 harmonic 83.982 117.830 # SOURCE3_SOURCE5 31 1.9504
+ angle_coeff @angle:ca-nh-n4 harmonic 85.682 108.940 # SOURCE3 5 0.6562
+ angle_coeff @angle:ca-nh-n harmonic 85.070 116.030 # SOURCE4_SOURCE5 31 1.0216
+ angle_coeff @angle:ca-nh-na harmonic 85.145 115.960 # SOURCE3_SOURCE5 14 0.6985
+ angle_coeff @angle:ca-nh-nh harmonic 85.491 114.840 # SOURCE3_SOURCE5 14 1.2270
+ angle_coeff @angle:ca-nh-no harmonic 86.330 113.920 # SOURCE3 4 2.9561
+ angle_coeff @angle:ca-nh-o harmonic 86.968 121.920 # SOURCE3 2 3.9630
+ angle_coeff @angle:ca-nh-oh harmonic 85.751 112.970 # SOURCE3_SOURCE5 7 0.3980
+ angle_coeff @angle:ca-nh-os harmonic 86.208 111.850 # SOURCE3_SOURCE5 8 0.6032
+ angle_coeff @angle:ca-nh-p2 harmonic 81.008 125.270 # SOURCE3 8 5.1798
+ angle_coeff @angle:ca-nh-p3 harmonic 79.062 125.700 # SOURCE3 3 5.7796
+ angle_coeff @angle:ca-nh-p4 harmonic 80.454 124.010 # SOURCE3 3 2.5810
+ angle_coeff @angle:ca-nh-p5 harmonic 80.367 128.170 # SOURCE3_SOURCE5 9 0.9847
+ angle_coeff @angle:ca-nh-s4 harmonic 63.691 115.620 # SOURCE3 3 0.3434
+ angle_coeff @angle:ca-nh-s6 harmonic 63.224 122.850 # SOURCE4_SOURCE5 92 2.1278
+ angle_coeff @angle:ca-nh-s harmonic 60.896 122.540 # SOURCE3 3 2.7001
+ angle_coeff @angle:ca-nh-sh harmonic 63.303 121.410 # SOURCE3 1
+ angle_coeff @angle:ca-nh-ss harmonic 63.248 121.500 # SOURCE3 3 2.6255
+ angle_coeff @angle:ca-nh-sy harmonic 62.161 125.230 # SOURCE4_SOURCE5 116 1.6241
+ angle_coeff @angle:cc-nh-cx harmonic 64.747 123.700 # CORR_SOURCE5 82 1.6057
+ angle_coeff @angle:cc-nh-hn harmonic 49.267 115.630 # SOURCE3_SOURCE5 1084 1.8598
+ angle_coeff @angle:cc-nh-n2 harmonic 85.504 120.090 # SOURCE4_SOURCE5 21 1.0306
+ angle_coeff @angle:cc-nh-sy harmonic 62.976 122.520 # SOURCE4_SOURCE5 60 1.2839
+ angle_coeff @angle:cd-nh-cx harmonic 64.747 123.700 # CORR_SOURCE5 82 1.6057
+ angle_coeff @angle:cd-nh-hn harmonic 49.267 115.630 # SOURCE3_SOURCE5 1084 1.8598
+ angle_coeff @angle:ce-nh-hn harmonic 48.739 115.680 # CORR_SOURCE5 360 1.2286
+ angle_coeff @angle:ce-nh-o harmonic 84.249 129.430 # CORR 2
+ angle_coeff @angle:ce-nh-sy harmonic 65.279 113.390 # SOURCE4_SOURCE5 15 1.0862
+ angle_coeff @angle:cf-nh-hn harmonic 48.739 115.680 # CORR_SOURCE5 360 1.2286
+ angle_coeff @angle:cf-nh-o harmonic 84.249 129.430 # CORR 2
+ angle_coeff @angle:cl-nh-cl harmonic 81.661 106.600 # SOURCE3 1
+ angle_coeff @angle:cl-nh-hn harmonic 48.722 104.140 # SOURCE3 1
+ angle_coeff @angle:cx-nh-cx harmonic 89.045 62.010 # SOURCE4_SOURCE5 98 0.5911
+ angle_coeff @angle:cx-nh-hn harmonic 46.132 118.880 # SOURCE4_SOURCE5 23 0.1930
+ angle_coeff @angle:cz-nh-hn harmonic 49.192 121.150 # SOURCE4_SOURCE5 116 0.7805
+ angle_coeff @angle:f-nh-f harmonic 114.444 101.700 # SOURCE3 1
+ angle_coeff @angle:f-nh-hn harmonic 64.681 101.230 # SOURCE3 1
+ angle_coeff @angle:hn-nh-hn harmonic 39.519 115.120 # SOURCE4_SOURCE5 3024 2.1393
+ angle_coeff @angle:hn-nh-i harmonic 37.873 107.570 # SOURCE3 1
+ angle_coeff @angle:hn-nh-n1 harmonic 64.440 110.570 # HF/6-31G* 1
+ angle_coeff @angle:hn-nh-n2 harmonic 61.856 118.140 # SOURCE4_SOURCE5 220 2.1956
+ angle_coeff @angle:hn-nh-n3 harmonic 60.496 113.970 # SOURCE3_SOURCE5 53 1.8422
+ angle_coeff @angle:hn-nh-n4 harmonic 61.193 104.400 # SOURCE3 3 0.5056
+ angle_coeff @angle:hn-nh-n harmonic 62.655 108.170 # SOURCE4_SOURCE5 39 1.1076
+ angle_coeff @angle:hn-nh-na harmonic 62.699 108.240 # SOURCE3_SOURCE5 48 1.3913
+ angle_coeff @angle:hn-nh-nh harmonic 61.867 110.860 # SOURCE4_SOURCE5 20 1.2814
+ angle_coeff @angle:hn-nh-no harmonic 62.754 109.940 # SOURCE4_SOURCE5 17 0.1843
+ angle_coeff @angle:hn-nh-o harmonic 65.877 116.450 # SOURCE3 2 0.6063
+ angle_coeff @angle:hn-nh-oh harmonic 62.561 106.490 # SOURCE4_SOURCE5 45 1.2492
+ angle_coeff @angle:hn-nh-os harmonic 62.721 106.070 # SOURCE3_SOURCE5 11 1.1257
+ angle_coeff @angle:hn-nh-p2 harmonic 55.498 118.180 # SOURCE3 21 3.6927
+ angle_coeff @angle:hn-nh-p3 harmonic 54.152 116.190 # SOURCE3 3 3.0539
+ angle_coeff @angle:hn-nh-p4 harmonic 55.870 112.600 # SOURCE3 3 0.8237
+ angle_coeff @angle:hn-nh-p5 harmonic 56.530 115.090 # SOURCE3_SOURCE5 12 1.4234
+ angle_coeff @angle:hn-nh-s4 harmonic 43.338 107.480 # SOURCE3 3 1.3960
+ angle_coeff @angle:hn-nh-s harmonic 41.075 114.370 # SOURCE3 1
+ angle_coeff @angle:hn-nh-s6 harmonic 44.306 109.920 # SOURCE4_SOURCE5 70 0.7219
+ angle_coeff @angle:hn-nh-sh harmonic 43.546 112.250 # SOURCE3 1
+ angle_coeff @angle:hn-nh-ss harmonic 43.161 114.100 # SOURCE3_SOURCE5 9 0.8638
+ angle_coeff @angle:hn-nh-sy harmonic 43.636 110.910 # SOURCE4_SOURCE5 174 1.2855
+ angle_coeff @angle:i-nh-i harmonic 65.204 115.820 # SOURCE3 1
+ angle_coeff @angle:n1-nh-n1 harmonic 115.547 106.710 # HF/6-31G* 1
+ angle_coeff @angle:n2-nh-n2 harmonic 109.104 117.500 # SOURCE3 2 1.1907
+ angle_coeff @angle:n2-nh-n3 harmonic 105.802 119.060 # SOURCE3_SOURCE5 5 1.1057
+ angle_coeff @angle:n2-nh-o harmonic 108.688 126.060 # SOURCE3 1
+ angle_coeff @angle:n3-nh-n3 harmonic 107.251 110.980 # SOURCE3 1
+ angle_coeff @angle:n4-nh-n4 harmonic 104.809 108.360 # SOURCE3 1
+ angle_coeff @angle:na-nh-na harmonic 107.947 112.010 # SOURCE3 1
+ angle_coeff @angle:hn-n-hn harmonic 39.011 117.950 # SOURCE3_SOURCE5 619 1.1004
+ angle_coeff @angle:nh-nh-nh harmonic 107.672 112.230 # SOURCE3 1
+ angle_coeff @angle:hn-n-i harmonic 37.457 117.240 # SOURCE3 2 0.4435
+ angle_coeff @angle:hn-n-n2 harmonic 61.294 119.080 # SOURCE3_SOURCE5 133 1.1985
+ angle_coeff @angle:hn-n-n3 harmonic 60.078 117.240 # SOURCE4_SOURCE5 85 1.3614
+ angle_coeff @angle:hn-n-n4 harmonic 60.201 112.680 # SOURCE3 3 1.9746
+ angle_coeff @angle:hn-n-n harmonic 61.137 113.200 # SOURCE3_SOURCE5 44 1.5099
+ angle_coeff @angle:hn-n-na harmonic 60.720 114.350 # SOURCE3_SOURCE5 14 1.6595
+ angle_coeff @angle:hn-n-nc harmonic 62.278 115.420 # SOURCE4_SOURCE5 34 0.6814
+ angle_coeff @angle:hn-n-nh harmonic 61.240 113.210 # SOURCE4_SOURCE5 34 1.4195
+ angle_coeff @angle:hn-n-no harmonic 59.968 110.110 # SOURCE3 1
+ angle_coeff @angle:hn-n-o harmonic 66.701 116.320 # SOURCE3 2 0.0175
+ angle_coeff @angle:n-nh-o harmonic 111.046 115.630 # SOURCE3 1
+ angle_coeff @angle:hn-n-oh harmonic 61.737 110.740 # SOURCE4_SOURCE5 106 1.1526
+ angle_coeff @angle:no-nh-no harmonic 110.729 108.550 # SOURCE3 1
+ angle_coeff @angle:hn-n-os harmonic 61.835 110.010 # SOURCE4_SOURCE5 28 0.8603
+ angle_coeff @angle:hn-n-p2 harmonic 53.625 118.050 # SOURCE3 7 3.0564
+ angle_coeff @angle:hn-n-p3 harmonic 52.013 119.630 # SOURCE3 2
+ angle_coeff @angle:hn-n-p4 harmonic 54.129 115.710 # SOURCE3 1
+ angle_coeff @angle:hn-n-p5 harmonic 55.227 113.610 # SOURCE4_SOURCE5 12 0.8598
+ angle_coeff @angle:hn-n-s4 harmonic 41.853 112.460 # SOURCE3 1
+ angle_coeff @angle:hn-n-s harmonic 41.432 114.920 # SOURCE3 2 0.0260
+ angle_coeff @angle:hn-n-s6 harmonic 43.193 112.560 # SOURCE4_SOURCE5 18 0.6934
+ angle_coeff @angle:hn-n-sh harmonic 42.490 114.910 # SOURCE3 1
+ angle_coeff @angle:hn-n-ss harmonic 42.420 115.600 # SOURCE3 3 0.6414
+ angle_coeff @angle:hn-n-sy harmonic 43.301 112.330 # SOURCE4_SOURCE5 87 0.6324
+ angle_coeff @angle:oh-nh-oh harmonic 109.556 106.270 # SOURCE3 1
+ angle_coeff @angle:o-nh-o harmonic 111.924 128.060 # SOURCE3 1
+ angle_coeff @angle:os-nh-os harmonic 110.145 105.270 # SOURCE3 1
+ angle_coeff @angle:p2-nh-p2 harmonic 103.624 127.330 # SOURCE3 2 2.7857
+ angle_coeff @angle:p3-nh-p3 harmonic 101.470 125.080 # SOURCE3 1
+ angle_coeff @angle:p5-nh-p5 harmonic 110.643 112.760 # SOURCE3 1
+ angle_coeff @angle:s4-nh-s4 harmonic 64.290 112.390 # SOURCE3 1
+ angle_coeff @angle:s6-nh-s6 harmonic 64.034 120.270 # SOURCE3 1
+ angle_coeff @angle:sh-nh-sh harmonic 63.979 119.000 # SOURCE3 1
+ angle_coeff @angle:s-nh-s harmonic 61.323 118.730 # SOURCE3 1
+ angle_coeff @angle:ss-nh-ss harmonic 63.871 119.250 # SOURCE3 1
+ angle_coeff @angle:i-n-i harmonic 66.144 118.200 # SOURCE3 1
+ angle_coeff @angle:n2-n-n2 harmonic 108.745 116.890 # SOURCE3 1
+ angle_coeff @angle:n3-n-n3 harmonic 104.883 117.940 # SOURCE3 1
+ angle_coeff @angle:n4-n-n4 harmonic 105.215 112.690 # SOURCE3 1
+ angle_coeff @angle:na-n-na harmonic 104.916 117.380 # SOURCE3 1
+ angle_coeff @angle:nc-n-nc harmonic 109.009 116.410 # CORR 2
+ angle_coeff @angle:nc-n-p2 harmonic 102.805 117.210 # CORR 2
+ angle_coeff @angle:nc-n-pc harmonic 102.474 117.210 # CORR 2
+ angle_coeff @angle:nd-n-nd harmonic 109.009 116.410 # CORR 2
+ angle_coeff @angle:nd-n-p2 harmonic 102.805 117.210 # CORR 2
+ angle_coeff @angle:nd-n-pd harmonic 102.474 117.210 # CORR 2
+ angle_coeff @angle:nh-n-nh harmonic 106.329 115.180 # SOURCE3 1
+ angle_coeff @angle:n-n-n harmonic 106.384 114.620 # SOURCE3 1
+ angle_coeff @angle:no-n-no harmonic 105.383 108.660 # SOURCE3 1
+ angle_coeff @angle:br-no-o harmonic 72.469 113.190 # SOURCE3 2
+ angle_coeff @angle:c1-no-o harmonic 89.075 116.630 # SOURCE3 6
+ angle_coeff @angle:c2-no-o harmonic 86.856 117.670 # SOURCE3_SOURCE5 49 0.7530
+ angle_coeff @angle:c3-no-o harmonic 83.512 116.930 # SOURCE3_SOURCE5 182 0.7108
+ angle_coeff @angle:ca-no-o harmonic 85.942 117.760 # SOURCE3_SOURCE5 886 0.2929
+ angle_coeff @angle:cc-no-o harmonic 87.737 117.490 # SOURCE4_SOURCE5 624 0.5662
+ angle_coeff @angle:cl-no-o harmonic 86.532 115.080 # SOURCE3 2
+ angle_coeff @angle:c-no-o harmonic 83.834 115.260 # SOURCE3 1
+ angle_coeff @angle:hn-no-o harmonic 67.449 115.490 # SOURCE3 2
+ angle_coeff @angle:oh-n-oh harmonic 109.825 107.260 # SOURCE3 1
+ angle_coeff @angle:i-no-o harmonic 70.372 116.310 # SOURCE3 2
+ angle_coeff @angle:n1-no-o harmonic 112.600 115.000 # HF/6-31G* 1
+ angle_coeff @angle:n2-no-o harmonic 110.021 116.520 # SOURCE2_SOURCE5 17 2.4833
+ angle_coeff @angle:n3-no-o harmonic 111.860 116.770 # SOURCE3_SOURCE5 35 0.4158
+ angle_coeff @angle:n4-no-o harmonic 111.250 109.000 # SOURCE3 2
+ angle_coeff @angle:na-no-o harmonic 110.472 115.570 # SOURCE3_SOURCE5 29 0.5293
+ angle_coeff @angle:nh-no-o harmonic 112.798 116.080 # SOURCE3_SOURCE5 32 0.8573
+ angle_coeff @angle:n-no-o harmonic 109.317 115.590 # SOURCE3_SOURCE5 14 0.7108
+ angle_coeff @angle:no-no-o harmonic 91.614 112.380 # SOURCE3 4
+ angle_coeff @angle:o-n-o harmonic 113.464 128.610 # SOURCE3 3 1.0626
+ angle_coeff @angle:o-no-o harmonic 116.649 125.080 # SOURCE4_SOURCE5 1464 0.8585
+ angle_coeff @angle:o-no-oh harmonic 112.426 114.700 # SOURCE3 2
+ angle_coeff @angle:o-no-os harmonic 111.586 114.760 # SOURCE3_SOURCE5 147 2.2227
+ angle_coeff @angle:o-no-p2 harmonic 103.970 117.380 # SOURCE3 20 0.8083
+ angle_coeff @angle:o-no-p3 harmonic 98.510 116.780 # SOURCE3 6 0.4929
+ angle_coeff @angle:o-no-p4 harmonic 97.206 116.640 # SOURCE3 6 0.0089
+ angle_coeff @angle:o-no-p5 harmonic 99.077 116.690 # SOURCE3 8 0.4507
+ angle_coeff @angle:o-no-s4 harmonic 71.457 114.490 # SOURCE3 6 0.5674
+ angle_coeff @angle:o-no-s6 harmonic 72.259 114.390 # SOURCE3 6 0.8311
+ angle_coeff @angle:o-no-s harmonic 80.020 119.810 # SOURCE3 4 0.0042
+ angle_coeff @angle:o-no-sh harmonic 78.649 116.100 # SOURCE3 2
+ angle_coeff @angle:o-no-ss harmonic 77.822 115.580 # SOURCE3 6 0.5860
+ angle_coeff @angle:os-n-os harmonic 109.989 106.530 # SOURCE3 1
+ angle_coeff @angle:p2-n-p2 harmonic 103.580 119.620 # SOURCE3 1
+ angle_coeff @angle:p3-n-p3 harmonic 106.372 108.730 # SOURCE3 3 0.2591
+ angle_coeff @angle:p4-n-p4 harmonic 108.671 108.550 # SOURCE3 1
+ angle_coeff @angle:p5-n-p5 harmonic 114.341 99.990 # SOURCE3 1
+ angle_coeff @angle:pc-n-pc harmonic 103.163 119.620 # SOURCE3 1
+ angle_coeff @angle:pd-n-pd harmonic 103.163 119.620 # SOURCE3 1
+ angle_coeff @angle:s4-n-s4 harmonic 63.214 113.750 # SOURCE3 1
+ angle_coeff @angle:s6-n-s6 harmonic 63.403 119.680 # SOURCE3 1
+ angle_coeff @angle:sh-n-sh harmonic 63.230 119.030 # SOURCE3 1
+ angle_coeff @angle:s-n-s harmonic 60.100 126.000 # SOURCE3 1
+ angle_coeff @angle:ss-n-ss harmonic 63.451 118.490 # SOURCE3 1
+ angle_coeff @angle:br-oh-ho harmonic 43.172 101.600 # SOURCE3 1
+ angle_coeff @angle:c1-oh-ho harmonic 51.954 108.760 # SOURCE3 1
+ angle_coeff @angle:c2-oh-ho harmonic 51.795 107.630 # SOURCE3_SOURCE5 86 1.5038
+ angle_coeff @angle:c3-oh-ho harmonic 49.027 107.260 # SOURCE3_SOURCE5 7781 0.7665
+ angle_coeff @angle:ca-oh-ho harmonic 50.712 108.580 # SOURCE3_SOURCE5 3580 0.7052
+ angle_coeff @angle:cc-oh-ho harmonic 51.627 107.120 # CORR_SOURCE5 226 1.6427
+ angle_coeff @angle:cd-oh-ho harmonic 51.627 107.120 # CORR_SOURCE5 226 1.6427
+ angle_coeff @angle:ce-oh-ho harmonic 51.587 106.830 # CORR_SOURCE5 48 1.2629
+ angle_coeff @angle:cf-oh-ho harmonic 51.587 106.830 # CORR_SOURCE5 48 1.2629
+ angle_coeff @angle:c-oh-ho harmonic 51.617 106.550 # SOURCE3_SOURCE5 2765 1.0627
+ angle_coeff @angle:cl-oh-ho harmonic 50.601 102.400 # SOURCE2 1
+ angle_coeff @angle:cx-oh-ho harmonic 51.376 106.170 # SOURCE3 3 0.0644
+ angle_coeff @angle:cy-oh-ho harmonic 49.289 107.690 # SOURCE4_SOURCE5 21 0.5952
+ angle_coeff @angle:f-oh-ho harmonic 64.650 96.800 # SOURCE2 1
+ angle_coeff @angle:ho-oh-ho harmonic 42.178 106.490 # SOURCE2_SOURCE5 23 1.3050
+ angle_coeff @angle:ho-oh-i harmonic 37.979 107.980 # SOURCE3 2
+ angle_coeff @angle:ho-oh-n1 harmonic 66.474 107.810 # HF/6-31G* 1
+ angle_coeff @angle:ho-oh-n2 harmonic 63.987 103.090 # SOURCE3_SOURCE5 185 1.2900
+ angle_coeff @angle:ho-oh-n3 harmonic 63.233 102.260 # SOURCE3_SOURCE5 28 0.5790
+ angle_coeff @angle:ho-oh-n4 harmonic 62.546 106.630 # SOURCE3 3 0.2770
+ angle_coeff @angle:ho-oh-n harmonic 63.907 101.290 # SOURCE3_SOURCE5 114 1.0315
+ angle_coeff @angle:ho-oh-na harmonic 63.538 104.370 # SOURCE3_SOURCE5 16 0.9188
+ angle_coeff @angle:ho-oh-nh harmonic 63.021 102.770 # SOURCE4_SOURCE5 57 0.7554
+ angle_coeff @angle:ho-oh-no harmonic 63.640 102.170 # SOURCE3 1
+ angle_coeff @angle:ho-oh-o harmonic 59.432 100.870 # SOURCE3 1
+ angle_coeff @angle:ho-oh-oh harmonic 62.055 98.720 # SOURCE3 2
+ angle_coeff @angle:ho-oh-os harmonic 62.321 99.680 # SOURCE4_SOURCE5 45 0.3142
+ angle_coeff @angle:ho-oh-p2 harmonic 58.567 109.450 # SOURCE3 8 3.3491
+ angle_coeff @angle:ho-oh-p3 harmonic 56.437 110.640 # SOURCE3 3 0.5191
+ angle_coeff @angle:ho-oh-p4 harmonic 57.939 110.190 # SOURCE3 4 0.2372
+ angle_coeff @angle:ho-oh-p5 harmonic 58.997 110.080 # SOURCE3_SOURCE5 1074 1.1258
+ angle_coeff @angle:ho-oh-py harmonic 58.835 110.490 # SOURCE3_SOURCE5 115 1.4927
+ angle_coeff @angle:ho-oh-s4 harmonic 44.189 106.850 # SOURCE4_SOURCE5 28 0.5669
+ angle_coeff @angle:ho-oh-s harmonic 42.242 100.150 # SOURCE3 2
+ angle_coeff @angle:ho-oh-s6 harmonic 45.957 107.260 # SOURCE3_SOURCE5 180 0.7965
+ angle_coeff @angle:ho-oh-sh harmonic 44.429 106.240 # SOURCE3 2 0.0661
+ angle_coeff @angle:ho-oh-ss harmonic 44.367 107.110 # SOURCE3_SOURCE5 12 1.0472
+ angle_coeff @angle:ho-oh-sy harmonic 45.671 106.420 # SOURCE4_SOURCE5 121 0.3216
+ angle_coeff @angle:br-os-br harmonic 67.436 110.630 # SOURCE3 1
+ angle_coeff @angle:c1-os-c1 harmonic 71.202 115.020 # SOURCE3 1
+ angle_coeff @angle:c1-os-c3 harmonic 68.518 113.390 # SOURCE3 1
+ angle_coeff @angle:c2-os-c2 harmonic 69.600 113.140 # SOURCE3 6 2.1932
+ angle_coeff @angle:c2-os-c3 harmonic 66.993 115.590 # SOURCE3_SOURCE5 149 2.3501
+ angle_coeff @angle:c2-os-ca harmonic 67.843 118.200 # SOURCE3_SOURCE5 13 0.6779
+ angle_coeff @angle:c2-os-n2 harmonic 83.963 118.130 # SOURCE3 1
+ angle_coeff @angle:c2-os-na harmonic 88.073 103.850 # SOURCE3 4 0.6297
+ angle_coeff @angle:c2-os-os harmonic 87.781 102.770 # SOURCE3 1
+ angle_coeff @angle:c2-os-p5 harmonic 82.312 126.370 # SOURCE4 7 1.7939
+ angle_coeff @angle:c2-os-ss harmonic 66.609 108.130 # SOURCE3 1
+ angle_coeff @angle:c3-os-c3 harmonic 66.293 112.480 # SOURCE4_SOURCE5 4012 1.7399
+ angle_coeff @angle:c3-os-ca harmonic 66.103 117.960 # SOURCE4_SOURCE5 7354 1.4497
+ angle_coeff @angle:c3-os-cc harmonic 66.432 117.370 # CORR_SOURCE5 411 1.1548
+ angle_coeff @angle:c3-os-cd harmonic 66.432 117.370 # CORR_SOURCE5 411 1.1548
+ angle_coeff @angle:c3-os-ce harmonic 66.603 116.090 # CORR_SOURCE5 59 1.9942
+ angle_coeff @angle:c3-os-cf harmonic 66.603 116.090 # CORR_SOURCE5 59 1.9942
+ angle_coeff @angle:c3-os-cl harmonic 71.832 110.500 # SOURCE2 1
+ angle_coeff @angle:c3-os-cy harmonic 66.337 111.750 # SOURCE4_SOURCE5 19 0.7990
+ angle_coeff @angle:c3-os-i harmonic 59.723 113.700 # SOURCE3 1
+ angle_coeff @angle:c3-os-n1 harmonic 85.969 113.500 # HF/6-31G* 1
+ angle_coeff @angle:c3-os-n2 harmonic 85.118 109.230 # SOURCE3_SOURCE5 93 0.8090
+ angle_coeff @angle:c3-os-n3 harmonic 83.747 109.830 # SOURCE4_SOURCE5 46 1.7350
+ angle_coeff @angle:c3-os-n4 harmonic 84.065 110.500 # SOURCE3 3 0.5426
+ angle_coeff @angle:c3-os-n harmonic 84.730 109.680 # SOURCE4_SOURCE5 42 0.9897
+ angle_coeff @angle:c3-os-na harmonic 83.212 110.980 # SOURCE3_SOURCE5 17 1.2781
+ angle_coeff @angle:c3-os-nc harmonic 83.792 112.730 # SOURCE3 2 1.0358
+ angle_coeff @angle:c3-os-nd harmonic 83.792 112.730 # SOURCE3 2
+ angle_coeff @angle:c3-os-nh harmonic 84.502 109.790 # SOURCE4_SOURCE5 22 0.2157
+ angle_coeff @angle:c3-os-no harmonic 82.802 113.890 # SOURCE4_SOURCE5 112 0.3140
+ angle_coeff @angle:c3-os-o harmonic 84.510 103.000 # SOURCE3 1
+ angle_coeff @angle:c3-os-oh harmonic 83.965 108.110 # SOURCE4_SOURCE5 34 0.5701
+ angle_coeff @angle:c3-os-os harmonic 83.957 107.370 # SOURCE3_SOURCE5 55 0.9835
+ angle_coeff @angle:c3-os-p2 harmonic 86.122 115.470 # SOURCE3 8 2.6374
+ angle_coeff @angle:c3-os-p3 harmonic 81.943 117.510 # SOURCE3_SOURCE5 11 0.9552
+ angle_coeff @angle:c3-os-p4 harmonic 83.257 117.480 # SOURCE3 4 0.3850
+ angle_coeff @angle:c3-os-p5 harmonic 83.251 119.540 # SOURCE3_SOURCE5 665 1.1338
+ angle_coeff @angle:c3-os-py harmonic 83.113 119.570 # SOURCE3_SOURCE5 59 1.1952
+ angle_coeff @angle:c3-os-s4 harmonic 64.572 113.210 # SOURCE3_SOURCE5 18 1.1865
+ angle_coeff @angle:c3-os-s6 harmonic 65.683 115.870 # SOURCE4_SOURCE5 144 1.2750
+ angle_coeff @angle:c3-os-s harmonic 62.691 109.550 # SOURCE3 1
+ angle_coeff @angle:c3-os-sh harmonic 65.257 112.820 # SOURCE3 1
+ angle_coeff @angle:c3-os-ss harmonic 64.028 114.010 # SOURCE3_SOURCE5 8 0.2853
+ angle_coeff @angle:ca-os-ca harmonic 67.119 119.890 # SOURCE4_SOURCE5 312 1.5712
+ angle_coeff @angle:ca-os-cc harmonic 69.301 113.080 # CORR_SOURCE5 343 1.5098
+ angle_coeff @angle:ca-os-cd harmonic 69.301 113.080 # CORR_SOURCE5 343 1.5098
+ angle_coeff @angle:ca-os-n3 harmonic 84.583 112.190 # SOURCE3 1
+ angle_coeff @angle:ca-os-na harmonic 85.998 108.240 # SOURCE3 1
+ angle_coeff @angle:ca-os-nc harmonic 86.989 109.320 # SOURCE3_SOURCE5 7 0.0434
+ angle_coeff @angle:ca-os-nd harmonic 86.989 109.320 # SOURCE3_SOURCE5 7 0.0434
+ angle_coeff @angle:ca-os-p5 harmonic 83.193 123.180 # SOURCE4_SOURCE5 136 1.2191
+ angle_coeff @angle:ca-os-s6 harmonic 66.238 117.180 # SOURCE4_SOURCE5 46 1.0420
+ angle_coeff @angle:c-os-c2 harmonic 68.118 118.220 # SOURCE4_SOURCE5 22 0.6933
+ angle_coeff @angle:c-os-c3 harmonic 66.906 115.980 # SOURCE3_SOURCE5 2731 1.0103
+ angle_coeff @angle:c-os-c harmonic 67.462 120.640 # SOURCE4 7 1.5114
+ angle_coeff @angle:c-os-ca harmonic 67.041 121.150 # SOURCE4_SOURCE5 731 1.7389
+ angle_coeff @angle:c-os-cc harmonic 67.659 119.620 # SOURCE3 5 6.0675
+ angle_coeff @angle:cc-os-cc harmonic 71.537 106.720 # CORR_SOURCE5 406 0.7345
+ angle_coeff @angle:cc-os-cd harmonic 67.837 118.680 # SOURCE4_SOURCE5 49 2.2289
+ angle_coeff @angle:c-os-cd harmonic 67.659 119.620 # SOURCE3 5 6.0675
+ angle_coeff @angle:cc-os-na harmonic 84.874 111.660 # SOURCE3 28 4.1343
+ angle_coeff @angle:cc-os-nc harmonic 87.598 108.370 # SOURCE3_SOURCE5 148 0.8594
+ angle_coeff @angle:cc-os-os harmonic 85.382 108.470 # SOURCE3 2
+ angle_coeff @angle:cc-os-ss harmonic 63.313 119.590 # SOURCE3 1
+ angle_coeff @angle:c-os-cy harmonic 75.270 91.100 # SOURCE3 2 0.0155
+ angle_coeff @angle:cd-os-cd harmonic 71.537 106.720 # CORR_SOURCE5 406 0.7345
+ angle_coeff @angle:cd-os-na harmonic 84.874 111.660 # SOURCE3 28 4.1343
+ angle_coeff @angle:cd-os-nd harmonic 87.598 108.370 # SOURCE3_SOURCE5 148 0.8594
+ angle_coeff @angle:cd-os-os harmonic 85.382 108.470 # SOURCE3 2
+ angle_coeff @angle:cd-os-ss harmonic 63.313 119.590 # SOURCE3 1
+ angle_coeff @angle:cl-os-cl harmonic 80.567 110.760 # SOURCE3 2
+ angle_coeff @angle:c-os-n2 harmonic 86.219 112.120 # SOURCE4_SOURCE5 16 0.1285
+ angle_coeff @angle:c-os-n harmonic 85.927 112.240 # SOURCE4_SOURCE5 17 0.6206
+ angle_coeff @angle:c-os-oh harmonic 85.021 110.500 # SOURCE3 1
+ angle_coeff @angle:c-os-os harmonic 84.800 110.200 # SOURCE4_SOURCE5 22 1.3187
+ angle_coeff @angle:c-os-p5 harmonic 83.749 122.130 # SOURCE4_SOURCE5 11 0.5685
+ angle_coeff @angle:c-os-sy harmonic 65.179 113.490 # SOURCE3 1
+ angle_coeff @angle:cx-os-cx harmonic 89.127 61.780 # SOURCE4_SOURCE5 379 0.2104
+ angle_coeff @angle:cx-os-n harmonic 114.351 59.990 # SOURCE3 1
+ angle_coeff @angle:cx-os-os harmonic 115.519 56.520 # SOURCE3 2
+ angle_coeff @angle:cy-os-cy harmonic 72.980 91.860 # SOURCE2_SOURCE5 16 1.0042
+ angle_coeff @angle:f-os-f harmonic 112.297 103.300 # SOURCE2 1
+ angle_coeff @angle:f-os-os harmonic 105.904 109.500 # SOURCE2 1
+ angle_coeff @angle:i-os-i harmonic 65.023 115.670 # SOURCE3 1
+ angle_coeff @angle:n1-os-n1 harmonic 111.016 117.790 # HF/6-31G* 1
+ angle_coeff @angle:n2-os-n2 harmonic 108.962 106.830 # SOURCE3 1
+ angle_coeff @angle:n2-os-s6 harmonic 84.516 111.300 # SOURCE4_SOURCE5 14 0.5651
+ angle_coeff @angle:n3-os-n3 harmonic 106.985 104.880 # SOURCE3 1
+ angle_coeff @angle:n4-os-n4 harmonic 103.723 114.680 # SOURCE3 1
+ angle_coeff @angle:na-os-na harmonic 104.414 109.590 # SOURCE3 1
+ angle_coeff @angle:na-os-ss harmonic 83.603 104.340 # SOURCE3 1
+ angle_coeff @angle:nc-os-nc harmonic 106.078 112.750 # SOURCE2_SOURCE5 12 0.7540
+ angle_coeff @angle:nc-os-ss harmonic 81.743 110.970 # SOURCE3 1
+ angle_coeff @angle:nd-os-nd harmonic 106.078 112.750 # SOURCE2_SOURCE5 12 0.7540
+ angle_coeff @angle:nd-os-ss harmonic 81.743 110.970 # SOURCE3 1
+ angle_coeff @angle:nh-os-nh harmonic 107.169 108.290 # SOURCE3 1
+ angle_coeff @angle:n-os-n harmonic 107.646 108.310 # SOURCE3 1
+ angle_coeff @angle:no-os-no harmonic 105.015 111.860 # SOURCE3 1
+ angle_coeff @angle:n-os-s6 harmonic 83.504 113.630 # SOURCE4_SOURCE5 13 0.1799
+ angle_coeff @angle:o-os-o harmonic 97.999 114.680 # SOURCE3 1
+ angle_coeff @angle:p2-os-p2 harmonic 112.427 120.020 # SOURCE3 1
+ angle_coeff @angle:p2-os-p5 harmonic 117.003 107.860 # SOURCE3 1
+ angle_coeff @angle:p3-os-p3 harmonic 105.094 121.220 # SOURCE3 1
+ angle_coeff @angle:p3-os-py harmonic 114.455 105.580 # SOURCE3 1
+ angle_coeff @angle:p5-os-p5 harmonic 106.787 126.250 # SOURCE3 1
+ angle_coeff @angle:s4-os-s4 harmonic 65.797 111.630 # SOURCE3 1
+ angle_coeff @angle:s6-os-s6 harmonic 66.445 119.070 # SOURCE3 2 0.4318
+ angle_coeff @angle:sh-os-sh harmonic 64.549 118.950 # SOURCE3 1
+ angle_coeff @angle:s-os-s harmonic 60.143 118.080 # SOURCE3 1
+ angle_coeff @angle:ss-os-ss harmonic 64.198 115.640 # SOURCE3 1
+ angle_coeff @angle:br-p2-br harmonic 50.367 108.600 # SOURCE3 1
+ angle_coeff @angle:br-p2-c2 harmonic 49.320 102.320 # SOURCE3 2 0.0146
+ angle_coeff @angle:br-p2-n2 harmonic 61.779 103.330 # SOURCE3 1
+ angle_coeff @angle:br-p2-o harmonic 59.925 110.870 # SOURCE3 1
+ angle_coeff @angle:br-p2-p2 harmonic 63.559 115.460 # SOURCE3 4 7.8622
+ angle_coeff @angle:br-p2-s harmonic 50.714 110.520 # SOURCE3 1
+ angle_coeff @angle:c1-p2-c1 harmonic 49.523 99.040 # SOURCE3 1
+ angle_coeff @angle:c1-p2-c2 harmonic 50.326 101.290 # SOURCE3 1
+ angle_coeff @angle:c1-p2-n2 harmonic 63.856 101.790 # SOURCE3 1
+ angle_coeff @angle:c1-p2-o harmonic 63.431 107.620 # SOURCE3 1
+ angle_coeff @angle:c1-p2-p2 harmonic 68.223 99.540 # SOURCE3 1
+ angle_coeff @angle:c1-p2-s harmonic 51.746 105.900 # SOURCE3 1
+ angle_coeff @angle:c2-p2-c2 harmonic 51.141 104.500 # SOURCE3 1
+ angle_coeff @angle:c2-p2-c3 harmonic 48.776 101.900 # SOURCE3 4 0.1132
+ angle_coeff @angle:c2-p2-ca harmonic 49.013 101.950 # SOURCE3 1
+ angle_coeff @angle:c2-p2-cl harmonic 54.318 102.720 # SOURCE3 2
+ angle_coeff @angle:c2-p2-f harmonic 67.755 103.470 # SOURCE3 2 0.0136
+ angle_coeff @angle:c2-p2-hp harmonic 37.280 97.190 # SOURCE3 3 0.0216
+ angle_coeff @angle:c2-p2-i harmonic 44.010 101.940 # SOURCE3 2 0.0368
+ angle_coeff @angle:c2-p2-n2 harmonic 66.728 99.880 # SOURCE3 1
+ angle_coeff @angle:c2-p2-n3 harmonic 64.858 101.800 # SOURCE3 1
+ angle_coeff @angle:c2-p2-n4 harmonic 60.347 98.260 # SOURCE3 6 0.1522
+ angle_coeff @angle:c2-p2-n harmonic 63.154 103.280 # SOURCE3 4 3.3113
+ angle_coeff @angle:c2-p2-na harmonic 62.619 103.990 # SOURCE3 8 1.6834
+ angle_coeff @angle:c2-p2-nh harmonic 63.638 105.170 # SOURCE3 8 0.8263
+ angle_coeff @angle:c2-p2-no harmonic 64.740 97.970 # SOURCE3 3 0.4175
+ angle_coeff @angle:c2-p2-o harmonic 63.763 115.160 # SOURCE3 1
+ angle_coeff @angle:c2-p2-oh harmonic 65.278 102.890 # SOURCE3 3 0.8191
+ angle_coeff @angle:c2-p2-os harmonic 66.578 102.120 # SOURCE3 4 0.8783
+ angle_coeff @angle:c2-p2-p2 harmonic 70.059 99.560 # SOURCE3 1
+ angle_coeff @angle:c2-p2-p3 harmonic 61.583 99.270 # SOURCE3 4 1.1590
+ angle_coeff @angle:c2-p2-p4 harmonic 61.685 96.940 # SOURCE3 1
+ angle_coeff @angle:c2-p2-p5 harmonic 61.450 97.610 # SOURCE3 1
+ angle_coeff @angle:c2-p2-s4 harmonic 48.314 95.150 # SOURCE3 1
+ angle_coeff @angle:c2-p2-s6 harmonic 48.407 95.510 # SOURCE3 1
+ angle_coeff @angle:c2-p2-s harmonic 53.268 105.530 # SOURCE3 1
+ angle_coeff @angle:c2-p2-sh harmonic 50.735 101.490 # SOURCE3 3 0.0057
+ angle_coeff @angle:c2-p2-ss harmonic 50.746 101.810 # SOURCE3 4 0.5883
+ angle_coeff @angle:c3-p2-c3 harmonic 47.191 99.300 # SOURCE3 1
+ angle_coeff @angle:c3-p2-n2 harmonic 62.233 100.820 # SOURCE3 1
+ angle_coeff @angle:c3-p2-o harmonic 61.561 106.720 # SOURCE3 1
+ angle_coeff @angle:c3-p2-os harmonic 62.459 101.340 # SOURCE3 1
+ angle_coeff @angle:c3-p2-p2 harmonic 66.273 100.480 # SOURCE3 1
+ angle_coeff @angle:c3-p2-s harmonic 50.533 105.680 # SOURCE3 1
+ angle_coeff @angle:ca-p2-ca harmonic 47.481 99.700 # SOURCE3 1
+ angle_coeff @angle:ca-p2-n2 harmonic 62.575 100.820 # SOURCE3 1
+ angle_coeff @angle:ca-p2-n harmonic 64.349 89.970 # SOURCE3 1
+ angle_coeff @angle:ca-p2-na harmonic 64.367 89.210 # SOURCE3 1
+ angle_coeff @angle:ca-p2-o harmonic 61.891 106.880 # SOURCE3 1
+ angle_coeff @angle:ca-p2-s harmonic 50.228 107.930 # SOURCE3 1
+ angle_coeff @angle:c-p2-c2 harmonic 49.148 97.300 # SOURCE3 1
+ angle_coeff @angle:c-p2-c harmonic 48.369 90.100 # SOURCE3 1
+ angle_coeff @angle:ce-p2-o harmonic 62.381 107.440 # SOURCE3 1
+ angle_coeff @angle:ce-p2-s harmonic 51.184 105.540 # SOURCE3 1
+ angle_coeff @angle:cf-p2-o harmonic 62.381 107.440 # SOURCE3 1
+ angle_coeff @angle:cf-p2-s harmonic 51.184 105.540 # SOURCE3 1
+ angle_coeff @angle:cl-p2-cl harmonic 58.906 108.700 # SOURCE3 1
+ angle_coeff @angle:cl-p2-n2 harmonic 68.360 103.380 # SOURCE3 1
+ angle_coeff @angle:cl-p2-o harmonic 66.726 110.570 # SOURCE3 1
+ angle_coeff @angle:cl-p2-p2 harmonic 73.823 103.110 # SOURCE3 1
+ angle_coeff @angle:cl-p2-s harmonic 55.803 110.110 # SOURCE3 1
+ angle_coeff @angle:f-p2-f harmonic 88.550 107.100 # SOURCE3 1
+ angle_coeff @angle:f-p2-n2 harmonic 86.735 103.570 # SOURCE3 1
+ angle_coeff @angle:f-p2-o harmonic 86.673 110.610 # SOURCE3 1
+ angle_coeff @angle:f-p2-p2 harmonic 89.962 103.480 # SOURCE3 1
+ angle_coeff @angle:f-p2-s harmonic 66.939 114.710 # SOURCE3 2 5.2794
+ angle_coeff @angle:hp-p2-hp harmonic 27.644 98.760 # SOURCE3 1
+ angle_coeff @angle:hp-p2-n1 harmonic 46.969 95.180 # SOURCE3 2 1.5708
+ angle_coeff @angle:hp-p2-n2 harmonic 48.480 95.540 # SOURCE3 19 4.7352
+ angle_coeff @angle:hp-p2-ne harmonic 48.264 100.100 # SOURCE3 14 6.1290
+ angle_coeff @angle:hp-p2-nf harmonic 48.264 100.100 # SOURCE3 14
+ angle_coeff @angle:hp-p2-o harmonic 48.141 105.580 # SOURCE3 1
+ angle_coeff @angle:hp-p2-p2 harmonic 47.796 101.880 # SOURCE3 27 12.9535
+ angle_coeff @angle:hp-p2-p4 harmonic 40.954 94.510 # SOURCE3 1
+ angle_coeff @angle:hp-p2-p5 harmonic 42.165 89.070 # SOURCE3 1
+ angle_coeff @angle:hp-p2-pe harmonic 47.048 97.250 # SOURCE3 16 8.8916
+ angle_coeff @angle:hp-p2-pf harmonic 47.048 97.250 # SOURCE3 16
+ angle_coeff @angle:hp-p2-s4 harmonic 32.527 89.990 # SOURCE3 1
+ angle_coeff @angle:hp-p2-s harmonic 37.377 102.520 # SOURCE3 1
+ angle_coeff @angle:hp-p2-s6 harmonic 33.031 88.130 # SOURCE3 1
+ angle_coeff @angle:i-p2-i harmonic 47.836 104.160 # SOURCE3 1
+ angle_coeff @angle:i-p2-n2 harmonic 55.025 101.770 # SOURCE3 1
+ angle_coeff @angle:i-p2-o harmonic 52.674 109.510 # SOURCE3 1
+ angle_coeff @angle:i-p2-p2 harmonic 60.877 102.630 # SOURCE3 1
+ angle_coeff @angle:i-p2-s harmonic 45.705 110.600 # SOURCE3 1
+ angle_coeff @angle:n1-p2-n1 harmonic 87.795 86.220 # HF/6-31G* 1
+ angle_coeff @angle:n2-p2-n2 harmonic 86.095 98.000 # SOURCE3 1
+ angle_coeff @angle:n2-p2-n3 harmonic 83.297 100.420 # SOURCE3 1
+ angle_coeff @angle:n2-p2-n4 harmonic 78.374 93.420 # SOURCE3 1
+ angle_coeff @angle:n2-p2-na harmonic 80.458 102.030 # SOURCE3 1
+ angle_coeff @angle:n2-p2-nh harmonic 82.457 101.870 # SOURCE3 2 0.8491
+ angle_coeff @angle:n2-p2-no harmonic 82.358 98.120 # SOURCE3 1
+ angle_coeff @angle:n2-p2-o harmonic 81.674 115.340 # SOURCE3 1
+ angle_coeff @angle:n2-p2-oh harmonic 80.728 109.720 # SOURCE3 1
+ angle_coeff @angle:n2-p2-os harmonic 85.101 102.290 # SOURCE3 1
+ angle_coeff @angle:n2-p2-p3 harmonic 77.520 99.510 # SOURCE3 1
+ angle_coeff @angle:n2-p2-p4 harmonic 75.847 101.730 # SOURCE3 1
+ angle_coeff @angle:n2-p2-p5 harmonic 79.007 93.680 # SOURCE3 1
+ angle_coeff @angle:n2-p2-s4 harmonic 60.003 97.830 # SOURCE3 1
+ angle_coeff @angle:n2-p2-s6 harmonic 60.149 98.140 # SOURCE3 1
+ angle_coeff @angle:n2-p2-s harmonic 65.491 112.940 # SOURCE3 1
+ angle_coeff @angle:n2-p2-sh harmonic 64.416 100.820 # SOURCE3 1
+ angle_coeff @angle:n2-p2-ss harmonic 64.240 101.760 # SOURCE3 1
+ angle_coeff @angle:n3-p2-n3 harmonic 79.448 106.300 # SOURCE3 1
+ angle_coeff @angle:n3-p2-o harmonic 82.859 106.830 # SOURCE3 1
+ angle_coeff @angle:n3-p2-p2 harmonic 87.256 100.580 # SOURCE3 1
+ angle_coeff @angle:n3-p2-s harmonic 66.611 105.750 # SOURCE3 1
+ angle_coeff @angle:n4-p2-n4 harmonic 74.750 88.800 # SOURCE3 1
+ angle_coeff @angle:n4-p2-o harmonic 76.313 101.360 # SOURCE3 1
+ angle_coeff @angle:n4-p2-p2 harmonic 82.466 96.530 # SOURCE3 1
+ angle_coeff @angle:n4-p2-s harmonic 61.808 104.980 # SOURCE3 1
+ angle_coeff @angle:na-p2-na harmonic 75.931 106.100 # SOURCE3 1
+ angle_coeff @angle:na-p2-o harmonic 80.149 107.460 # SOURCE3 1
+ angle_coeff @angle:na-p2-s harmonic 64.498 108.150 # SOURCE3 1
+ angle_coeff @angle:ne-p2-o harmonic 85.784 107.710 # SOURCE3 1
+ angle_coeff @angle:ne-p2-s harmonic 68.411 105.500 # SOURCE3 1
+ angle_coeff @angle:nf-p2-o harmonic 85.784 107.710 # SOURCE3 1
+ angle_coeff @angle:nf-p2-s harmonic 68.411 105.500 # SOURCE3 1
+ angle_coeff @angle:nh-p2-nh harmonic 79.891 104.000 # SOURCE3 1
+ angle_coeff @angle:nh-p2-o harmonic 82.088 108.110 # SOURCE3 2 0.6773
+ angle_coeff @angle:nh-p2-p2 harmonic 84.120 107.730 # SOURCE3 3 3.1678
+ angle_coeff @angle:nh-p2-s harmonic 65.274 109.620 # SOURCE3 2 1.7725
+ angle_coeff @angle:n-p2-n2 harmonic 82.195 98.850 # SOURCE3 1
+ angle_coeff @angle:n-p2-o harmonic 81.559 105.080 # SOURCE3 1
+ angle_coeff @angle:no-p2-no harmonic 79.425 98.200 # SOURCE3 1
+ angle_coeff @angle:no-p2-o harmonic 81.482 104.870 # SOURCE3 1
+ angle_coeff @angle:no-p2-p2 harmonic 82.518 108.570 # SOURCE3 3 8.2121
+ angle_coeff @angle:no-p2-s harmonic 64.423 109.060 # SOURCE3 2 5.4074
+ angle_coeff @angle:n-p2-p2 harmonic 85.198 102.120 # SOURCE3 1
+ angle_coeff @angle:n-p2-s harmonic 63.562 112.340 # SOURCE3 1
+ angle_coeff @angle:oh-p2-oh harmonic 83.880 100.100 # SOURCE3 1
+ angle_coeff @angle:oh-p2-p2 harmonic 85.099 107.820 # SOURCE3 2 2.6708
+ angle_coeff @angle:oh-p2-s harmonic 66.041 109.750 # SOURCE3 1
+ angle_coeff @angle:o-p2-o harmonic 82.822 119.960 # SOURCE3 1
+ angle_coeff @angle:o-p2-oh harmonic 82.704 110.460 # SOURCE3 1
+ angle_coeff @angle:o-p2-os harmonic 85.052 108.810 # SOURCE3 1
+ angle_coeff @angle:o-p2-p2 harmonic 84.879 114.230 # SOURCE3 1
+ angle_coeff @angle:o-p2-p3 harmonic 75.364 106.690 # SOURCE3 1
+ angle_coeff @angle:o-p2-p4 harmonic 75.313 104.370 # SOURCE3 1
+ angle_coeff @angle:o-p2-p5 harmonic 75.237 104.490 # SOURCE3 1
+ angle_coeff @angle:o-p2-pe harmonic 72.675 145.960 # SOURCE3 1
+ angle_coeff @angle:o-p2-pf harmonic 72.675 145.960 # SOURCE3 1
+ angle_coeff @angle:o-p2-s4 harmonic 57.795 106.590 # SOURCE3 1
+ angle_coeff @angle:o-p2-s6 harmonic 58.473 105.040 # SOURCE3 1
+ angle_coeff @angle:o-p2-s harmonic 65.598 117.420 # SOURCE3 1
+ angle_coeff @angle:o-p2-sh harmonic 62.592 109.600 # SOURCE3 1
+ angle_coeff @angle:os-p2-os harmonic 87.712 98.300 # SOURCE3 1
+ angle_coeff @angle:os-p2-p2 harmonic 88.869 101.460 # SOURCE3 1
+ angle_coeff @angle:o-p2-ss harmonic 62.723 109.600 # SOURCE3 1
+ angle_coeff @angle:os-p2-s harmonic 67.319 108.470 # SOURCE3 3 1.7065
+ angle_coeff @angle:p2-p2-n2 harmonic 90.057 97.400 # SOURCE3 1
+ angle_coeff @angle:p2-p2-p3 harmonic 83.101 101.730 # SOURCE3 1
+ angle_coeff @angle:p2-p2-p4 harmonic 82.238 101.980 # SOURCE3 1
+ angle_coeff @angle:p2-p2-p5 harmonic 83.299 99.330 # SOURCE3 1
+ angle_coeff @angle:p2-p2-s4 harmonic 65.891 95.730 # SOURCE3 1
+ angle_coeff @angle:p2-p2-s6 harmonic 66.042 95.950 # SOURCE3 1
+ angle_coeff @angle:p2-p2-s harmonic 69.717 111.280 # SOURCE3 1
+ angle_coeff @angle:p2-p2-sh harmonic 64.935 113.940 # SOURCE3 3 8.5009
+ angle_coeff @angle:p3-p2-p3 harmonic 77.638 101.000 # SOURCE3 1
+ angle_coeff @angle:p3-p2-s harmonic 61.492 113.280 # SOURCE3 2 6.7035
+ angle_coeff @angle:p4-p2-s harmonic 63.615 103.890 # SOURCE3 1
+ angle_coeff @angle:p5-p2-p5 harmonic 81.461 89.400 # SOURCE3 1
+ angle_coeff @angle:p5-p2-s harmonic 64.429 101.210 # SOURCE3 1
+ angle_coeff @angle:pe-p2-s harmonic 69.635 106.350 # SOURCE3 1
+ angle_coeff @angle:pf-p2-s harmonic 69.635 106.350 # SOURCE3 1
+ angle_coeff @angle:s4-p2-s4 harmonic 50.406 85.300 # SOURCE3 1
+ angle_coeff @angle:s6-p2-s6 harmonic 47.194 98.200 # SOURCE3 1
+ angle_coeff @angle:sh-p2-sh harmonic 52.119 98.500 # SOURCE3 1
+ angle_coeff @angle:s-p2-s harmonic 55.726 106.600 # SOURCE3 1
+ angle_coeff @angle:s-p2-s4 harmonic 49.051 105.290 # SOURCE3 1
+ angle_coeff @angle:s-p2-s6 harmonic 48.843 106.930 # SOURCE3 1
+ angle_coeff @angle:s-p2-sh harmonic 51.478 110.730 # SOURCE3 2 0.0232
+ angle_coeff @angle:s-p2-ss harmonic 50.784 114.140 # SOURCE3 4 5.9223
+ angle_coeff @angle:ss-p2-ss harmonic 52.411 97.900 # SOURCE3 1
+ angle_coeff @angle:br-p3-br harmonic 51.098 103.540 # SOURCE3 1
+ angle_coeff @angle:br-p3-hp harmonic 32.984 96.360 # SOURCE3 4 0.6701
+ angle_coeff @angle:c1-p3-c1 harmonic 48.612 100.500 # SOURCE3 1
+ angle_coeff @angle:c1-p3-f harmonic 66.318 96.900 # SOURCE2 1
+ angle_coeff @angle:c1-p3-hp harmonic 34.779 97.670 # SOURCE3 2
+ angle_coeff @angle:c2-p3-c2 harmonic 47.149 101.770 # SOURCE3 3
+ angle_coeff @angle:c2-p3-hp harmonic 34.073 97.850 # SOURCE3 4
+ angle_coeff @angle:c3-p3-c3 harmonic 47.098 99.350 # SOURCE3_SOURCE5 108 0.9814
+ angle_coeff @angle:c3-p3-ca harmonic 46.899 101.940 # SOURCE3 2
+ angle_coeff @angle:c3-p3-cl harmonic 54.343 99.890 # SOURCE3 1
+ angle_coeff @angle:c3-p3-f harmonic 64.355 97.800 # SOURCE2 1
+ angle_coeff @angle:c3-p3-hp harmonic 33.769 97.480 # SOURCE3_SOURCE5 20 0.3444
+ angle_coeff @angle:c3-p3-n2 harmonic 61.301 96.550 # SOURCE3 2
+ angle_coeff @angle:c3-p3-n3 harmonic 60.308 101.410 # SOURCE3_SOURCE5 22 1.5604
+ angle_coeff @angle:c3-p3-n4 harmonic 59.355 96.940 # SOURCE3 6 0.4815
+ angle_coeff @angle:c3-p3-n harmonic 59.620 101.770 # SOURCE3 12 2.4449
+ angle_coeff @angle:c3-p3-na harmonic 60.213 100.170 # SOURCE3 4 0.0554
+ angle_coeff @angle:c3-p3-nh harmonic 59.410 104.500 # SOURCE3 2
+ angle_coeff @angle:c3-p3-no harmonic 59.922 96.980 # SOURCE3 2
+ angle_coeff @angle:c3-p3-o harmonic 60.035 111.670 # SOURCE3 28 5.3387
+ angle_coeff @angle:c3-p3-oh harmonic 62.034 98.210 # SOURCE3 2
+ angle_coeff @angle:c3-p3-os harmonic 61.657 99.530 # SOURCE3 3 1.7678
+ angle_coeff @angle:c3-p3-p3 harmonic 58.575 99.880 # SOURCE3_SOURCE5 26 1.6230
+ angle_coeff @angle:c3-p3-p5 harmonic 58.297 100.900 # SOURCE3 10 2.7070
+ angle_coeff @angle:c3-p3-s4 harmonic 47.756 98.880 # SOURCE3 8 6.2235
+ angle_coeff @angle:c3-p3-s6 harmonic 47.355 101.180 # SOURCE3 12 6.4536
+ angle_coeff @angle:c3-p3-sh harmonic 47.131 98.710 # SOURCE3 2
+ angle_coeff @angle:c3-p3-ss harmonic 47.137 99.370 # SOURCE3 2
+ angle_coeff @angle:ca-p3-ca harmonic 47.814 99.860 # SOURCE3 1
+ angle_coeff @angle:ca-p3-hp harmonic 34.261 97.500 # SOURCE3 2
+ angle_coeff @angle:c-p3-c3 harmonic 47.331 97.060 # SOURCE3 3 1.1490
+ angle_coeff @angle:c-p3-c harmonic 46.120 100.900 # SOURCE3 1
+ angle_coeff @angle:c-p3-hp harmonic 33.554 96.550 # SOURCE3 6 0.5223
+ angle_coeff @angle:cl-p3-cl harmonic 62.437 102.820 # SOURCE3 1
+ angle_coeff @angle:cl-p3-f harmonic 72.784 99.200 # SOURCE2 1
+ angle_coeff @angle:cl-p3-hp harmonic 38.308 96.300 # SOURCE3 3 0.6203
+ angle_coeff @angle:c-p3-os harmonic 67.637 81.320 # SOURCE3 1
+ angle_coeff @angle:cx-p3-hp harmonic 34.036 95.200 # SOURCE2 1
+ angle_coeff @angle:f-p3-f harmonic 90.383 97.400 # SOURCE2 8 1.6636
+ angle_coeff @angle:f-p3-hp harmonic 48.664 96.410 # SOURCE3 2
+ angle_coeff @angle:f-p3-n3 harmonic 83.292 100.600 # SOURCE2 1
+ angle_coeff @angle:f-p3-os harmonic 85.509 99.230 # SOURCE2_SOURCE5 5 0.5316
+ angle_coeff @angle:f-p3-p3 harmonic 77.745 97.200 # SOURCE2 1
+ angle_coeff @angle:hp-p3-hp harmonic 26.638 95.220 # SOURCE3_SOURCE5 51 2.1059
+ angle_coeff @angle:hp-p3-i harmonic 29.813 96.190 # SOURCE3 4 0.6454
+ angle_coeff @angle:hp-p3-n1 harmonic 47.221 92.980 # HF/6-31G* 1
+ angle_coeff @angle:hp-p3-n2 harmonic 43.917 98.280 # SOURCE3 10 1.8860
+ angle_coeff @angle:hp-p3-n3 harmonic 45.466 94.460 # SOURCE3 2
+ angle_coeff @angle:hp-p3-n4 harmonic 42.822 93.210 # SOURCE3 2
+ angle_coeff @angle:hp-p3-n harmonic 44.516 95.150 # SOURCE3 2
+ angle_coeff @angle:hp-p3-na harmonic 44.183 97.270 # SOURCE3 12 0.9318
+ angle_coeff @angle:hp-p3-nh harmonic 45.553 94.100 # SOURCE3 2
+ angle_coeff @angle:hp-p3-no harmonic 43.557 93.060 # SOURCE3 2
+ angle_coeff @angle:hp-p3-o harmonic 48.052 101.020 # SOURCE3 2
+ angle_coeff @angle:hp-p3-oh harmonic 46.151 95.950 # SOURCE3 2
+ angle_coeff @angle:hp-p3-os harmonic 45.868 97.350 # SOURCE3 6 2.8326
+ angle_coeff @angle:hp-p3-p2 harmonic 40.595 99.110 # SOURCE3 16 4.3022
+ angle_coeff @angle:hp-p3-p3 harmonic 40.175 95.520 # SOURCE3 4 0.0844
+ angle_coeff @angle:hp-p3-p4 harmonic 40.047 95.950 # SOURCE3 6 0.0489
+ angle_coeff @angle:hp-p3-p5 harmonic 40.189 95.540 # SOURCE3 2
+ angle_coeff @angle:hp-p3-s4 harmonic 33.215 95.490 # SOURCE3 2
+ angle_coeff @angle:hp-p3-s6 harmonic 33.822 92.950 # SOURCE3 2
+ angle_coeff @angle:hp-p3-sh harmonic 32.748 94.210 # SOURCE3 2
+ angle_coeff @angle:hp-p3-ss harmonic 32.846 94.610 # SOURCE3 2
+ angle_coeff @angle:i-p3-i harmonic 49.016 105.250 # SOURCE3 1
+ angle_coeff @angle:n1-p3-n1 harmonic 86.652 90.440 # HF/6-31G* 1
+ angle_coeff @angle:n2-p3-n2 harmonic 76.240 103.460 # SOURCE3 1
+ angle_coeff @angle:n3-p3-n3 harmonic 74.122 113.800 # SOURCE3 1
+ angle_coeff @angle:n3-p3-o harmonic 80.756 107.100 # SOURCE3 4
+ angle_coeff @angle:n3-p3-oh harmonic 80.929 98.360 # SOURCE3 1
+ angle_coeff @angle:n4-p3-n4 harmonic 72.570 100.530 # SOURCE3 1
+ angle_coeff @angle:na-p3-na harmonic 75.328 106.220 # SOURCE3 1
+ angle_coeff @angle:nh-p3-nh harmonic 75.698 109.110 # SOURCE3 1
+ angle_coeff @angle:n-p3-n harmonic 75.573 104.580 # SOURCE3 1
+ angle_coeff @angle:n-p3-o harmonic 80.307 104.990 # SOURCE3 4
+ angle_coeff @angle:no-p3-no harmonic 74.810 98.330 # SOURCE3 1
+ angle_coeff @angle:oh-p3-oh harmonic 79.802 104.480 # SOURCE3 1
+ angle_coeff @angle:o-p3-o harmonic 81.687 122.180 # SOURCE3 2 7.8556
+ angle_coeff @angle:o-p3-p3 harmonic 70.126 116.740 # SOURCE3 14 0.7525
+ angle_coeff @angle:o-p3-p5 harmonic 73.068 107.620 # SOURCE3 4
+ angle_coeff @angle:o-p3-s4 harmonic 59.257 110.700 # SOURCE3 4 0.7259
+ angle_coeff @angle:o-p3-s6 harmonic 60.626 106.660 # SOURCE3 6 3.4017
+ angle_coeff @angle:os-p3-os harmonic 81.795 99.760 # SOURCE3_SOURCE5 8 1.2613
+ angle_coeff @angle:p2-p3-p2 harmonic 76.665 103.580 # SOURCE3 1
+ angle_coeff @angle:p3-p3-p3 harmonic 73.903 105.310 # SOURCE3 4 3.5864
+ angle_coeff @angle:p4-p3-p4 harmonic 76.119 99.090 # SOURCE3 1
+ angle_coeff @angle:p5-p3-p5 harmonic 76.218 99.100 # SOURCE3 1
+ angle_coeff @angle:s4-p3-s4 harmonic 49.282 98.260 # SOURCE3 1
+ angle_coeff @angle:s6-p3-s6 harmonic 49.641 97.780 # SOURCE3 1
+ angle_coeff @angle:sh-p3-sh harmonic 46.105 107.580 # SOURCE3 1
+ angle_coeff @angle:s-p3-s harmonic 42.980 131.320 # SOURCE3 1
+ angle_coeff @angle:ss-p3-ss harmonic 45.990 109.240 # SOURCE3 1
+ angle_coeff @angle:br-p4-br harmonic 50.850 110.410 # SOURCE3 1
+ angle_coeff @angle:br-p4-o harmonic 57.453 124.800 # SOURCE3 1
+ angle_coeff @angle:c2-p4-c2 harmonic 46.901 104.210 # SOURCE3 1
+ angle_coeff @angle:c2-p4-hp harmonic 34.221 99.500 # SOURCE3 2
+ angle_coeff @angle:c2-p4-o harmonic 60.517 113.590 # SOURCE3 1
+ angle_coeff @angle:c3-p4-c3 harmonic 46.849 102.550 # SOURCE3 4 0.0192
+ angle_coeff @angle:c3-p4-n2 harmonic 60.249 103.170 # SOURCE3 1
+ angle_coeff @angle:c3-p4-n3 harmonic 60.876 102.370 # SOURCE3 1
+ angle_coeff @angle:c3-p4-n4 harmonic 57.893 99.570 # SOURCE3 1
+ angle_coeff @angle:c3-p4-n harmonic 60.075 103.260 # SOURCE3 1
+ angle_coeff @angle:c3-p4-na harmonic 58.423 117.670 # SOURCE3 5 19.0404
+ angle_coeff @angle:c3-p4-nh harmonic 60.622 102.790 # SOURCE3 1
+ angle_coeff @angle:c3-p4-no harmonic 58.960 99.800 # SOURCE3 3 0.2151
+ angle_coeff @angle:c3-p4-o harmonic 59.565 115.670 # SOURCE3_SOURCE5 41 1.9882
+ angle_coeff @angle:c3-p4-oh harmonic 62.836 98.560 # SOURCE3 2 0.4558
+ angle_coeff @angle:c3-p4-os harmonic 63.080 98.010 # SOURCE3 2 0.0931
+ angle_coeff @angle:c3-p4-p2 harmonic 56.813 109.270 # SOURCE3 1
+ angle_coeff @angle:c3-p4-p3 harmonic 57.663 103.530 # SOURCE3 1
+ angle_coeff @angle:c3-p4-p4 harmonic 61.536 102.120 # SOURCE3 1
+ angle_coeff @angle:c3-p4-p5 harmonic 57.093 104.150 # SOURCE3 1
+ angle_coeff @angle:c3-p4-sh harmonic 47.201 100.170 # SOURCE3 2 0.0815
+ angle_coeff @angle:c3-p4-ss harmonic 47.127 101.190 # SOURCE3 1
+ angle_coeff @angle:ca-p4-ca harmonic 46.528 107.770 # SOURCE3 1
+ angle_coeff @angle:ca-p4-o harmonic 61.439 111.640 # SOURCE3 1
+ angle_coeff @angle:cl-p4-cl harmonic 62.229 103.510 # SOURCE3 1
+ angle_coeff @angle:cl-p4-o harmonic 66.762 116.530 # SOURCE3 2
+ angle_coeff @angle:hp-p4-hp harmonic 27.316 99.210 # SOURCE3 4 6.4572
+ angle_coeff @angle:hp-p4-n1 harmonic 45.702 99.910 # HF/6-31G* 1
+ angle_coeff @angle:hp-p4-o harmonic 47.223 109.350 # SOURCE3 6 10.8284
+ angle_coeff @angle:hp-p4-p3 harmonic 39.333 98.960 # SOURCE3 4
+ angle_coeff @angle:hp-p4-s harmonic 30.046 110.240 # SOURCE3 4 4.1081
+ angle_coeff @angle:i-p4-i harmonic 51.559 113.220 # SOURCE3 2 6.7916
+ angle_coeff @angle:i-p4-o harmonic 59.585 110.220 # SOURCE3 4 9.7726
+ angle_coeff @angle:n1-p4-n1 harmonic 81.177 100.610 # HF/6-31G* 1
+ angle_coeff @angle:n1-p4-o harmonic 79.782 114.590 # HF/6-31G* 1
+ angle_coeff @angle:n2-p4-n2 harmonic 78.358 102.540 # SOURCE3 1
+ angle_coeff @angle:n2-p4-o harmonic 76.567 120.280 # SOURCE3 1
+ angle_coeff @angle:n3-p4-o harmonic 79.727 113.270 # SOURCE3 1
+ angle_coeff @angle:n4-p4-o harmonic 74.226 107.610 # SOURCE3 1
+ angle_coeff @angle:na-p4-o harmonic 84.731 110.600 # SOURCE3 5 1.3133
+ angle_coeff @angle:nh-p4-nh harmonic 82.137 95.300 # SOURCE3 1
+ angle_coeff @angle:nh-p4-o harmonic 78.559 115.860 # SOURCE3 3 3.2712
+ angle_coeff @angle:n-p4-o harmonic 77.006 117.990 # SOURCE3 1
+ angle_coeff @angle:no-p4-o harmonic 73.956 114.690 # SOURCE3 3 0.1070
+ angle_coeff @angle:oh-p4-oh harmonic 85.208 95.710 # SOURCE3 1
+ angle_coeff @angle:o-p4-o harmonic 84.013 117.220 # SOURCE3 6 2.7792
+ angle_coeff @angle:o-p4-oh harmonic 79.987 117.390 # SOURCE3 4 1.0083
+ angle_coeff @angle:o-p4-os harmonic 80.383 116.670 # SOURCE3 4 0.6923
+ angle_coeff @angle:o-p4-p2 harmonic 69.856 121.350 # SOURCE3 1
+ angle_coeff @angle:o-p4-p3 harmonic 70.923 114.000 # SOURCE3 3 0.6663
+ angle_coeff @angle:o-p4-p4 harmonic 75.914 116.430 # SOURCE3 1
+ angle_coeff @angle:o-p4-p5 harmonic 71.622 109.760 # SOURCE3 1
+ angle_coeff @angle:o-p4-s4 harmonic 54.866 112.190 # SOURCE3 1
+ angle_coeff @angle:o-p4-s6 harmonic 54.029 113.890 # SOURCE3 1
+ angle_coeff @angle:o-p4-s harmonic 57.277 112.780 # SOURCE3 2
+ angle_coeff @angle:o-p4-sh harmonic 56.730 118.090 # SOURCE3 1
+ angle_coeff @angle:os-p4-os harmonic 83.473 100.340 # SOURCE3 1
+ angle_coeff @angle:o-p4-ss harmonic 57.476 116.140 # SOURCE3 4 1.0636
+ angle_coeff @angle:p2-p4-p2 harmonic 73.236 110.710 # SOURCE3 1
+ angle_coeff @angle:p3-p4-p3 harmonic 70.664 114.980 # SOURCE3 1
+ angle_coeff @angle:p4-p4-p4 harmonic 79.664 107.380 # SOURCE3 1
+ angle_coeff @angle:p5-p4-p5 harmonic 72.301 107.780 # SOURCE3 1
+ angle_coeff @angle:s4-p4-s4 harmonic 46.168 96.240 # SOURCE3 1
+ angle_coeff @angle:s6-p4-s6 harmonic 44.412 102.360 # SOURCE3 1
+ angle_coeff @angle:sh-p4-sh harmonic 48.494 98.810 # SOURCE3 1
+ angle_coeff @angle:s-p4-s harmonic 46.079 106.300 # SOURCE3 2 25.0119
+ angle_coeff @angle:ss-p4-ss harmonic 47.422 104.410 # SOURCE3 1
+ angle_coeff @angle:br-p5-br harmonic 51.952 103.380 # SOURCE3 1
+ angle_coeff @angle:br-p5-o harmonic 59.322 114.650 # SOURCE3 3 1.0910
+ angle_coeff @angle:br-p5-oh harmonic 62.204 102.920 # SOURCE3 4 0.5468
+ angle_coeff @angle:c1-p5-c1 harmonic 49.058 102.890 # SOURCE3 1
+ angle_coeff @angle:c1-p5-o harmonic 61.836 115.770 # SOURCE3 2
+ angle_coeff @angle:c1-p5-oh harmonic 63.769 102.790 # SOURCE3 2
+ angle_coeff @angle:c2-p5-c2 harmonic 45.370 106.560 # SOURCE3 1
+ angle_coeff @angle:c2-p5-o harmonic 60.781 109.520 # SOURCE4_SOURCE5 15 2.0293
+ angle_coeff @angle:c2-p5-oh harmonic 61.672 101.690 # SOURCE3 1
+ angle_coeff @angle:c2-p5-os harmonic 63.109 97.120 # SOURCE3_SOURCE5 6 0.9178
+ angle_coeff @angle:c3-p5-c3 harmonic 46.061 106.000 # SOURCE3_SOURCE5 107 1.6965
+ angle_coeff @angle:c3-p5-hp harmonic 33.063 103.260 # SOURCE4_SOURCE5 20 1.3795
+ angle_coeff @angle:c3-p5-n3 harmonic 60.649 104.400 # SOURCE3_SOURCE5 10 1.8148
+ angle_coeff @angle:c3-p5-o harmonic 60.550 112.500 # SOURCE3 23 4.4203
+ angle_coeff @angle:c3-p5-oh harmonic 61.886 102.690 # SOURCE3_SOURCE5 389 1.5370
+ angle_coeff @angle:c3-p5-os harmonic 62.476 100.770 # SOURCE4 51 2.0928
+ angle_coeff @angle:c3-p5-p4 harmonic 56.514 106.270 # SOURCE3 1
+ angle_coeff @angle:c3-p5-s harmonic 46.672 114.400 # SOURCE3_SOURCE5 36 1.0844
+ angle_coeff @angle:c3-p5-ss harmonic 45.854 105.940 # SOURCE3_SOURCE5 24 1.6358
+ angle_coeff @angle:ca-p5-ca harmonic 46.780 107.900 # SOURCE3_SOURCE5 5 0.5519
+ angle_coeff @angle:ca-p5-o harmonic 61.263 113.980 # SOURCE3 1
+ angle_coeff @angle:ca-p5-oh harmonic 63.154 101.770 # SOURCE3 1
+ angle_coeff @angle:ca-p5-os harmonic 62.551 103.750 # SOURCE3 1
+ angle_coeff @angle:c-p5-c harmonic 45.421 104.160 # SOURCE3 1
+ angle_coeff @angle:cl-p5-cl harmonic 62.172 103.700 # SOURCE2 1
+ angle_coeff @angle:cl-p5-o harmonic 68.012 112.650 # SOURCE3_SOURCE5 7 1.0635
+ angle_coeff @angle:cl-p5-oh harmonic 70.253 102.440 # SOURCE3 2
+ angle_coeff @angle:c-p5-o harmonic 60.972 107.100 # SOURCE4_SOURCE5 37 0.4646
+ angle_coeff @angle:c-p5-oh harmonic 61.112 102.120 # SOURCE3 1
+ angle_coeff @angle:f-p5-f harmonic 92.407 92.220 # SOURCE2_SOURCE5 19 1.3661
+ angle_coeff @angle:f-p5-o harmonic 85.135 112.070 # SOURCE4_SOURCE5 15 0.5195
+ angle_coeff @angle:f-p5-oh harmonic 85.837 101.980 # SOURCE3 2
+ angle_coeff @angle:f-p5-os harmonic 85.720 102.270 # SOURCE4_SOURCE5 16 1.0230
+ angle_coeff @angle:f-p5-s harmonic 61.598 117.400 # SOURCE2 1
+ angle_coeff @angle:hp-p5-hp harmonic 25.816 100.550 # SOURCE3_SOURCE5 11 0.5508
+ angle_coeff @angle:hp-p5-n1 harmonic 46.858 101.320 # HF/6-31G* 1
+ angle_coeff @angle:hp-p5-o harmonic 45.433 115.080 # SOURCE3_SOURCE5 27 1.7749
+ angle_coeff @angle:hp-p5-oh harmonic 45.976 101.570 # SOURCE3_SOURCE5 16 1.3736
+ angle_coeff @angle:hp-p5-s harmonic 31.882 119.200 # SOURCE2 1
+ angle_coeff @angle:i-p5-i harmonic 48.013 107.170 # SOURCE3 1
+ angle_coeff @angle:i-p5-o harmonic 52.148 115.930 # SOURCE3 3 0.0415
+ angle_coeff @angle:i-p5-oh harmonic 55.980 102.260 # SOURCE3 4 1.9577
+ angle_coeff @angle:n1-p5-n1 harmonic 86.407 101.550 # HF/6-31G* 1
+ angle_coeff @angle:n1-p5-o harmonic 83.757 113.780 # HF/6-31G* 1
+ angle_coeff @angle:n2-p5-n2 harmonic 82.960 106.340 # SOURCE3 1
+ angle_coeff @angle:n2-p5-o harmonic 82.994 113.530 # SOURCE3 1
+ angle_coeff @angle:n2-p5-oh harmonic 84.118 102.400 # SOURCE3 1
+ angle_coeff @angle:n3-p5-n3 harmonic 80.585 103.370 # SOURCE4 47 2.1009
+ angle_coeff @angle:n3-p5-nh harmonic 80.369 103.840 # SOURCE4_SOURCE5 11 1.8670
+ angle_coeff @angle:n3-p5-o harmonic 80.416 114.640 # SOURCE4 76 2.2728
+ angle_coeff @angle:n3-p5-oh harmonic 81.248 104.990 # SOURCE3_SOURCE5 18 0.6974
+ angle_coeff @angle:n3-p5-os harmonic 82.342 102.230 # SOURCE4_SOURCE5 90 2.1717
+ angle_coeff @angle:n3-p5-s harmonic 60.056 116.560 # SOURCE4_SOURCE5 28 0.9342
+ angle_coeff @angle:n4-p5-n4 harmonic 73.942 102.200 # SOURCE3 1
+ angle_coeff @angle:n4-p5-o harmonic 77.060 109.780 # SOURCE3 5 2.7519
+ angle_coeff @angle:n4-p5-oh harmonic 79.407 98.480 # SOURCE3 6 0.4104
+ angle_coeff @angle:n4-p5-os harmonic 81.044 94.550 # SOURCE3 2
+ angle_coeff @angle:na-p5-na harmonic 76.550 108.570 # SOURCE3 1
+ angle_coeff @angle:na-p5-o harmonic 79.422 113.430 # SOURCE3 11 0.8968
+ angle_coeff @angle:na-p5-oh harmonic 81.176 102.070 # SOURCE3 16 1.4144
+ angle_coeff @angle:na-p5-os harmonic 80.790 103.060 # SOURCE3 4 0.7463
+ angle_coeff @angle:nh-p5-nh harmonic 82.064 99.510 # SOURCE3 1
+ angle_coeff @angle:nh-p5-o harmonic 80.296 114.860 # SOURCE3_SOURCE5 11 1.6006
+ angle_coeff @angle:nh-p5-oh harmonic 82.027 102.910 # SOURCE3_SOURCE5 6 0.9034
+ angle_coeff @angle:nh-p5-os harmonic 81.134 105.200 # SOURCE3_SOURCE5 6 2.0688
+ angle_coeff @angle:n-p5-n3 harmonic 79.065 104.310 # SOURCE4_SOURCE5 28 1.2397
+ angle_coeff @angle:n-p5-n harmonic 78.462 103.090 # SOURCE3 1
+ angle_coeff @angle:n-p5-o harmonic 79.797 112.180 # SOURCE4_SOURCE5 14 1.5068
+ angle_coeff @angle:n-p5-oh harmonic 80.973 102.440 # SOURCE3 4 0.0999
+ angle_coeff @angle:no-p5-no harmonic 76.253 95.680 # SOURCE3 1
+ angle_coeff @angle:no-p5-o harmonic 75.912 112.750 # SOURCE3 4 3.3684
+ angle_coeff @angle:no-p5-oh harmonic 78.162 101.350 # SOURCE3 2
+ angle_coeff @angle:no-p5-os harmonic 78.031 101.700 # SOURCE3 4 0.0565
+ angle_coeff @angle:n-p5-os harmonic 81.763 100.480 # SOURCE3 2
+ angle_coeff @angle:oh-p5-oh harmonic 83.590 102.690 # SOURCE3_SOURCE5 359 1.1644
+ angle_coeff @angle:oh-p5-os harmonic 83.902 101.940 # SOURCE3_SOURCE5 591 1.1251
+ angle_coeff @angle:oh-p5-p2 harmonic 75.094 103.530 # SOURCE3 1
+ angle_coeff @angle:oh-p5-p3 harmonic 74.007 103.830 # SOURCE3 13 0.4303
+ angle_coeff @angle:oh-p5-p4 harmonic 74.032 101.790 # SOURCE3 1
+ angle_coeff @angle:oh-p5-p5 harmonic 80.103 100.450 # SOURCE3 1
+ angle_coeff @angle:oh-p5-s4 harmonic 61.903 103.240 # SOURCE3 1
+ angle_coeff @angle:oh-p5-s6 harmonic 62.438 101.480 # SOURCE3 1
+ angle_coeff @angle:oh-p5-s harmonic 62.070 111.300 # SOURCE3_SOURCE5 8 1.1112
+ angle_coeff @angle:oh-p5-sh harmonic 61.449 101.410 # SOURCE3 2
+ angle_coeff @angle:oh-p5-ss harmonic 59.814 104.090 # SOURCE3_SOURCE5 23 1.4682
+ angle_coeff @angle:o-p5-o harmonic 85.510 115.800 # SOURCE3 17 5.7902
+ angle_coeff @angle:o-p5-oh harmonic 81.901 115.210 # SOURCE4_SOURCE5 1716 1.3221
+ angle_coeff @angle:o-p5-os harmonic 81.819 115.460 # SOURCE3_SOURCE5 843 2.3835
+ angle_coeff @angle:o-p5-p2 harmonic 71.892 114.600 # SOURCE3 1
+ angle_coeff @angle:o-p5-p3 harmonic 70.584 115.480 # SOURCE3 9 2.1084
+ angle_coeff @angle:o-p5-p4 harmonic 70.090 114.660 # SOURCE3 1
+ angle_coeff @angle:o-p5-p5 harmonic 76.354 113.440 # SOURCE3 1
+ angle_coeff @angle:o-p5-s4 harmonic 60.725 110.230 # SOURCE3 1
+ angle_coeff @angle:o-p5-s6 harmonic 60.311 111.750 # SOURCE3 1
+ angle_coeff @angle:o-p5-s harmonic 61.702 116.940 # SOURCE3 3 2.9506
+ angle_coeff @angle:o-p5-sh harmonic 58.488 114.560 # SOURCE3 3 1.7645
+ angle_coeff @angle:os-p5-os harmonic 83.949 101.840 # SOURCE4_SOURCE5 608 1.9896
+ angle_coeff @angle:os-p5-p3 harmonic 74.065 103.670 # SOURCE3 2
+ angle_coeff @angle:os-p5-p5 harmonic 78.545 104.480 # SOURCE3 1
+ angle_coeff @angle:os-p5-s4 harmonic 62.122 102.520 # SOURCE3 1
+ angle_coeff @angle:os-p5-s6 harmonic 62.313 101.890 # SOURCE3 1
+ angle_coeff @angle:o-p5-ss harmonic 57.641 114.340 # SOURCE3_SOURCE5 37 1.7416
+ angle_coeff @angle:os-p5-s harmonic 60.508 117.130 # SOURCE4_SOURCE5 200 0.8203
+ angle_coeff @angle:os-p5-sh harmonic 61.258 102.050 # SOURCE3_SOURCE5 7 0.5915
+ angle_coeff @angle:os-p5-ss harmonic 60.283 102.480 # SOURCE4_SOURCE5 70 1.4633
+ angle_coeff @angle:p2-p5-p2 harmonic 74.412 107.140 # SOURCE3 1
+ angle_coeff @angle:p3-p5-p3 harmonic 73.965 105.230 # SOURCE3 3 5.1024
+ angle_coeff @angle:p4-p5-p4 harmonic 74.460 101.620 # SOURCE3 1
+ angle_coeff @angle:p5-p5-p5 harmonic 76.997 112.720 # SOURCE3 1
+ angle_coeff @angle:s6-p5-s6 harmonic 48.731 105.180 # SOURCE3 1
+ angle_coeff @angle:sh-p5-sh harmonic 47.889 104.560 # SOURCE3 1
+ angle_coeff @angle:sh-p5-ss harmonic 46.903 107.130 # SOURCE3 1
+ angle_coeff @angle:s-p5-s harmonic 49.342 114.130 # SOURCE3 1
+ angle_coeff @angle:ss-p5-ss harmonic 45.986 109.610 # SOURCE3 1
+ angle_coeff @angle:cd-pc-n harmonic 66.016 90.800 # SOURCE3 3 2.3423
+ angle_coeff @angle:cd-pc-na harmonic 66.396 90.180 # SOURCE3 81 2.7619
+ angle_coeff @angle:cc-pd-n harmonic 66.016 90.800 # SOURCE3 3
+ angle_coeff @angle:cc-pd-na harmonic 66.396 90.180 # SOURCE3 81
+ angle_coeff @angle:c2-pe-ca harmonic 49.088 101.440 # SOURCE3 3 0.7177
+ angle_coeff @angle:c2-pe-ce harmonic 48.888 103.010 # SOURCE3 4 1.4470
+ angle_coeff @angle:c2-pe-cg harmonic 51.641 104.030 # SOURCE3 3 3.8740
+ angle_coeff @angle:c2-pe-n2 harmonic 69.448 94.140 # SOURCE3 1
+ angle_coeff @angle:c2-pe-ne harmonic 64.662 98.700 # SOURCE3 12 5.3383
+ angle_coeff @angle:c2-pe-o harmonic 63.086 115.160 # SOURCE3 2 0.0149
+ angle_coeff @angle:c2-pe-p2 harmonic 65.232 107.820 # SOURCE3 1
+ angle_coeff @angle:c2-pe-pe harmonic 61.668 102.990 # SOURCE3 9 8.2860
+ angle_coeff @angle:c2-pe-px harmonic 65.444 97.370 # SOURCE3 4 0.6655
+ angle_coeff @angle:c2-pe-py harmonic 65.200 96.710 # SOURCE3 4 1.2755
+ angle_coeff @angle:c2-pe-s harmonic 51.862 111.160 # SOURCE3 2
+ angle_coeff @angle:c2-pe-sx harmonic 48.622 95.110 # SOURCE3 4 0.2676
+ angle_coeff @angle:c2-pe-sy harmonic 47.698 95.560 # SOURCE3 2 0.0462
+ angle_coeff @angle:ca-pe-n2 harmonic 63.263 102.030 # SOURCE3 1
+ angle_coeff @angle:ca-pe-o harmonic 62.025 106.880 # SOURCE3 2 0.0018
+ angle_coeff @angle:ca-pe-p2 harmonic 65.219 100.790 # SOURCE3 1
+ angle_coeff @angle:ca-pe-pf harmonic 61.993 99.700 # SOURCE3 2
+ angle_coeff @angle:ca-pe-s harmonic 50.574 107.930 # SOURCE3 1
+ angle_coeff @angle:c-pe-c2 harmonic 48.762 97.300 # SOURCE3 3 0.0335
+ angle_coeff @angle:ce-pe-n2 harmonic 64.000 100.550 # SOURCE3 1
+ angle_coeff @angle:ce-pe-o harmonic 62.134 107.440 # SOURCE3 1
+ angle_coeff @angle:ce-pe-p2 harmonic 65.808 99.560 # SOURCE3 1
+ angle_coeff @angle:ce-pe-s harmonic 51.312 105.540 # SOURCE3 1
+ angle_coeff @angle:cg-pe-n2 harmonic 68.416 101.790 # SOURCE3 1
+ angle_coeff @angle:cg-pe-o harmonic 66.891 107.620 # SOURCE3 1
+ angle_coeff @angle:cg-pe-p2 harmonic 67.155 104.680 # SOURCE3 2 5.1435
+ angle_coeff @angle:cg-pe-s harmonic 53.387 108.600 # SOURCE3 4 2.6981
+ angle_coeff @angle:n2-pe-n2 harmonic 85.418 108.140 # SOURCE3 1
+ angle_coeff @angle:n2-pe-ne harmonic 80.952 106.800 # SOURCE3 6 4.5981
+ angle_coeff @angle:n2-pe-o harmonic 83.198 115.390 # SOURCE3 1
+ angle_coeff @angle:n2-pe-p2 harmonic 82.679 111.600 # SOURCE3 1
+ angle_coeff @angle:n2-pe-pe harmonic 76.187 109.400 # SOURCE3 1
+ angle_coeff @angle:n2-pe-px harmonic 78.660 110.300 # SOURCE3 3 6.0548
+ angle_coeff @angle:n2-pe-py harmonic 84.653 93.680 # SOURCE3 1
+ angle_coeff @angle:n2-pe-s harmonic 66.247 114.840 # SOURCE3 3 3.6512
+ angle_coeff @angle:n2-pe-sx harmonic 60.809 97.830 # SOURCE3 1
+ angle_coeff @angle:n2-pe-sy harmonic 59.570 98.140 # SOURCE3 1
+ angle_coeff @angle:ne-pe-o harmonic 80.037 110.240 # SOURCE3 3 3.8478
+ angle_coeff @angle:ne-pe-p2 harmonic 82.546 104.480 # SOURCE3 2 7.1207
+ angle_coeff @angle:ne-pe-s harmonic 65.116 109.190 # SOURCE3 5 3.6708
+ angle_coeff @angle:o-pe-o harmonic 82.114 119.960 # SOURCE3 1
+ angle_coeff @angle:o-pe-p2 harmonic 81.980 114.230 # SOURCE3 1
+ angle_coeff @angle:o-pe-pe harmonic 66.057 145.960 # SOURCE3 1
+ angle_coeff @angle:o-pe-px harmonic 81.034 104.370 # SOURCE3 1
+ angle_coeff @angle:o-pe-py harmonic 80.312 104.490 # SOURCE3 1
+ angle_coeff @angle:o-pe-s harmonic 65.783 117.420 # SOURCE3 2 0.0426
+ angle_coeff @angle:o-pe-sx harmonic 58.314 106.590 # SOURCE3 1
+ angle_coeff @angle:o-pe-sy harmonic 57.621 105.040 # SOURCE3 1
+ angle_coeff @angle:p2-pe-pe harmonic 85.030 98.240 # SOURCE3 1
+ angle_coeff @angle:p2-pe-px harmonic 83.137 108.280 # SOURCE3 2 6.2959
+ angle_coeff @angle:p2-pe-py harmonic 81.676 110.870 # SOURCE3 3 8.1645
+ angle_coeff @angle:p2-pe-s harmonic 68.307 111.280 # SOURCE3 1
+ angle_coeff @angle:p2-pe-sx harmonic 65.549 95.730 # SOURCE3 1
+ angle_coeff @angle:p2-pe-sy harmonic 64.541 95.950 # SOURCE3 1
+ angle_coeff @angle:pe-pe-s harmonic 64.452 107.910 # SOURCE3 2 1.5577
+ angle_coeff @angle:px-pe-s harmonic 66.458 107.620 # SOURCE3 2 3.7266
+ angle_coeff @angle:py-pe-s harmonic 65.679 108.730 # SOURCE3 3 5.3201
+ angle_coeff @angle:s-pe-s harmonic 43.414 178.440 # SOURCE3 1
+ angle_coeff @angle:s-pe-sx harmonic 48.826 108.320 # SOURCE3 2 3.0318
+ angle_coeff @angle:s-pe-sy harmonic 48.370 106.930 # SOURCE3 1
+ angle_coeff @angle:c2-pf-ca harmonic 49.088 101.440 # SOURCE3 3
+ angle_coeff @angle:c2-pf-cf harmonic 48.888 103.010 # SOURCE3 4
+ angle_coeff @angle:c2-pf-ch harmonic 51.641 104.030 # SOURCE3 3
+ angle_coeff @angle:c2-pf-n2 harmonic 69.448 94.140 # SOURCE3 1
+ angle_coeff @angle:c2-pf-nf harmonic 64.662 98.700 # SOURCE3 12
+ angle_coeff @angle:c2-pf-o harmonic 63.086 115.160 # SOURCE3 2
+ angle_coeff @angle:c2-pf-p2 harmonic 65.232 107.820 # SOURCE3 1
+ angle_coeff @angle:c2-pf-pf harmonic 61.668 102.990 # SOURCE3 9
+ angle_coeff @angle:c2-pf-px harmonic 65.444 97.370 # SOURCE3 4
+ angle_coeff @angle:c2-pf-py harmonic 65.200 96.710 # SOURCE3 4
+ angle_coeff @angle:c2-pf-s harmonic 51.862 111.160 # SOURCE3 2
+ angle_coeff @angle:c2-pf-sx harmonic 48.622 95.110 # SOURCE3 4
+ angle_coeff @angle:c2-pf-sy harmonic 47.698 95.560 # SOURCE3 2
+ angle_coeff @angle:ca-pf-n2 harmonic 63.263 102.030 # SOURCE3 1
+ angle_coeff @angle:ca-pf-o harmonic 62.025 106.880 # SOURCE3 2
+ angle_coeff @angle:ca-pf-p2 harmonic 65.219 100.790 # SOURCE3 1
+ angle_coeff @angle:ca-pf-pe harmonic 61.993 99.700 # SOURCE3 2
+ angle_coeff @angle:ca-pf-s harmonic 50.574 107.930 # SOURCE3 1
+ angle_coeff @angle:c-pf-c2 harmonic 48.762 97.300 # SOURCE3 3
+ angle_coeff @angle:cf-pf-n2 harmonic 64.000 100.550 # SOURCE3 1
+ angle_coeff @angle:cf-pf-o harmonic 62.134 107.440 # SOURCE3 1
+ angle_coeff @angle:cf-pf-p2 harmonic 65.808 99.560 # SOURCE3 1
+ angle_coeff @angle:cf-pf-s harmonic 51.312 105.540 # SOURCE3 1
+ angle_coeff @angle:ch-pf-n2 harmonic 68.416 101.790 # SOURCE3 1
+ angle_coeff @angle:ch-pf-o harmonic 66.891 107.620 # SOURCE3 1
+ angle_coeff @angle:ch-pf-p2 harmonic 67.155 104.680 # SOURCE3 2
+ angle_coeff @angle:ch-pf-s harmonic 53.387 108.600 # SOURCE3 4
+ angle_coeff @angle:n2-pf-n2 harmonic 85.418 108.140 # SOURCE3 1
+ angle_coeff @angle:n2-pf-nf harmonic 80.952 106.800 # SOURCE3 6
+ angle_coeff @angle:n2-pf-o harmonic 83.198 115.390 # SOURCE3 1
+ angle_coeff @angle:n2-pf-p2 harmonic 82.679 111.600 # SOURCE3 1
+ angle_coeff @angle:n2-pf-pf harmonic 76.187 109.400 # SOURCE3 1
+ angle_coeff @angle:n2-pf-px harmonic 78.660 110.300 # SOURCE3 3
+ angle_coeff @angle:n2-pf-py harmonic 84.653 93.680 # SOURCE3 1
+ angle_coeff @angle:n2-pf-s harmonic 66.247 114.840 # SOURCE3 3
+ angle_coeff @angle:n2-pf-sx harmonic 60.809 97.830 # SOURCE3 1
+ angle_coeff @angle:n2-pf-sy harmonic 59.570 98.140 # SOURCE3 1
+ angle_coeff @angle:nf-pf-o harmonic 80.037 110.240 # SOURCE3 3
+ angle_coeff @angle:nf-pf-p2 harmonic 82.546 104.480 # SOURCE3 2
+ angle_coeff @angle:nf-pf-s harmonic 65.116 109.190 # SOURCE3 5
+ angle_coeff @angle:o-pf-o harmonic 82.114 119.960 # SOURCE3 1
+ angle_coeff @angle:o-pf-p2 harmonic 81.980 114.230 # SOURCE3 1
+ angle_coeff @angle:o-pf-pf harmonic 66.057 145.960 # SOURCE3 1
+ angle_coeff @angle:o-pf-px harmonic 81.034 104.370 # SOURCE3 1
+ angle_coeff @angle:o-pf-py harmonic 80.312 104.490 # SOURCE3 1
+ angle_coeff @angle:o-pf-s harmonic 65.783 117.420 # SOURCE3 2
+ angle_coeff @angle:o-pf-sx harmonic 58.314 106.590 # SOURCE3 1
+ angle_coeff @angle:o-pf-sy harmonic 57.621 105.040 # SOURCE3 1
+ angle_coeff @angle:p2-pf-pf harmonic 85.030 98.240 # SOURCE3 1
+ angle_coeff @angle:p2-pf-px harmonic 83.137 108.280 # SOURCE3 2
+ angle_coeff @angle:p2-pf-py harmonic 81.676 110.870 # SOURCE3 3
+ angle_coeff @angle:p2-pf-s harmonic 68.307 111.280 # SOURCE3 1
+ angle_coeff @angle:p2-pf-sx harmonic 65.549 95.730 # SOURCE3 1
+ angle_coeff @angle:p2-pf-sy harmonic 64.541 95.950 # SOURCE3 1
+ angle_coeff @angle:pf-pf-s harmonic 64.452 107.910 # SOURCE3 2
+ angle_coeff @angle:px-pf-s harmonic 66.458 107.620 # SOURCE3 2
+ angle_coeff @angle:py-pf-s harmonic 65.679 108.730 # SOURCE3 3
+ angle_coeff @angle:s-pf-s harmonic 43.414 178.440 # SOURCE3 1
+ angle_coeff @angle:s-pf-sx harmonic 48.826 108.320 # SOURCE3 2
+ angle_coeff @angle:s-pf-sy harmonic 48.370 106.930 # SOURCE3 1
+ angle_coeff @angle:c3-px-ca harmonic 46.648 104.790 # SOURCE3 1
+ angle_coeff @angle:c3-px-ce harmonic 46.683 104.860 # SOURCE3 4 0.6354
+ angle_coeff @angle:c3-px-cf harmonic 46.683 104.860 # SOURCE3 4
+ angle_coeff @angle:c3-px-ne harmonic 60.976 102.460 # SOURCE3 7 1.8685
+ angle_coeff @angle:c3-px-nf harmonic 60.976 102.460 # SOURCE3 7
+ angle_coeff @angle:c3-px-o harmonic 60.307 113.790 # SOURCE3_SOURCE5 33 4.2352
+ angle_coeff @angle:c3-px-pe harmonic 61.145 105.730 # SOURCE3 10 4.4059
+ angle_coeff @angle:c3-px-pf harmonic 61.145 105.730 # SOURCE3 10
+ angle_coeff @angle:c3-px-py harmonic 58.192 103.110 # SOURCE3 3 0.8680
+ angle_coeff @angle:c3-px-sx harmonic 45.492 99.550 # SOURCE3 1
+ angle_coeff @angle:c3-px-sy harmonic 44.530 103.410 # SOURCE3 1
+ angle_coeff @angle:ca-px-ca harmonic 46.837 104.150 # SOURCE3 2 3.6168
+ angle_coeff @angle:ca-px-o harmonic 62.137 107.500 # SOURCE3 5 5.7355
+ angle_coeff @angle:c-px-c3 harmonic 46.307 101.720 # SOURCE3 1
+ angle_coeff @angle:ce-px-ce harmonic 46.926 104.210 # SOURCE3 1
+ angle_coeff @angle:ce-px-o harmonic 60.493 113.790 # SOURCE3 6 0.3877
+ angle_coeff @angle:cf-px-cf harmonic 46.926 104.210 # SOURCE3 1
+ angle_coeff @angle:cf-px-o harmonic 60.493 113.790 # SOURCE3 6
+ angle_coeff @angle:c-px-o harmonic 58.294 114.470 # SOURCE3 1
+ angle_coeff @angle:ne-px-ne harmonic 79.109 103.220 # SOURCE3 2 0.6807
+ angle_coeff @angle:ne-px-o harmonic 79.281 114.130 # SOURCE3 11 8.9737
+ angle_coeff @angle:nf-px-nf harmonic 79.109 103.220 # SOURCE3 2
+ angle_coeff @angle:nf-px-o harmonic 79.281 114.130 # SOURCE3 11
+ angle_coeff @angle:o-px-pe harmonic 76.837 116.500 # SOURCE3 12 8.2925
+ angle_coeff @angle:o-px-pf harmonic 76.837 116.500 # SOURCE3 12
+ angle_coeff @angle:o-px-py harmonic 71.388 114.200 # SOURCE3 5 1.7165
+ angle_coeff @angle:o-px-sx harmonic 54.930 112.810 # SOURCE3 3 0.8799
+ angle_coeff @angle:o-px-sy harmonic 54.586 113.540 # SOURCE3 3 0.5010
+ angle_coeff @angle:pe-px-pe harmonic 79.592 110.710 # SOURCE3 1
+ angle_coeff @angle:pf-px-pf harmonic 79.592 110.710 # SOURCE3 1
+ angle_coeff @angle:py-px-py harmonic 73.550 107.780 # SOURCE3 1
+ angle_coeff @angle:sx-px-sx harmonic 46.354 96.240 # SOURCE3 1
+ angle_coeff @angle:sy-px-sy harmonic 44.807 102.360 # SOURCE3 1
+ angle_coeff @angle:c3-py-n4 harmonic 57.271 103.830 # SOURCE3 4
+ angle_coeff @angle:c3-py-na harmonic 59.344 106.890 # SOURCE3 2
+ angle_coeff @angle:c3-py-o harmonic 59.442 116.680 # SOURCE3_SOURCE5 22 1.9051
+ angle_coeff @angle:c3-py-oh harmonic 62.641 100.160 # SOURCE3 2
+ angle_coeff @angle:c3-py-os harmonic 61.038 105.390 # SOURCE3 1
+ angle_coeff @angle:c3-py-px harmonic 57.225 106.270 # SOURCE3 2
+ angle_coeff @angle:c3-py-py harmonic 56.530 109.830 # SOURCE3_SOURCE5 16 1.4525
+ angle_coeff @angle:c3-py-sx harmonic 43.696 106.360 # SOURCE3 4
+ angle_coeff @angle:ca-py-ca harmonic 46.314 107.550 # SOURCE3 1
+ angle_coeff @angle:ca-py-o harmonic 60.635 114.330 # SOURCE3_SOURCE5 20 1.3895
+ angle_coeff @angle:ca-py-oh harmonic 62.332 102.870 # SOURCE4_SOURCE5 16 1.4519
+ angle_coeff @angle:ca-py-os harmonic 62.763 101.360 # SOURCE3_SOURCE5 12 1.6676
+ angle_coeff @angle:c-py-c3 harmonic 44.799 110.360 # SOURCE3 1
+ angle_coeff @angle:c-py-c harmonic 45.772 104.200 # SOURCE3 1
+ angle_coeff @angle:ce-py-ce harmonic 46.806 106.540 # SOURCE3 1
+ angle_coeff @angle:ce-py-o harmonic 60.977 114.040 # SOURCE3_SOURCE5 17 2.0725
+ angle_coeff @angle:ce-py-oh harmonic 61.997 104.770 # SOURCE3 6 2.1852
+ angle_coeff @angle:ce-py-os harmonic 61.932 104.880 # SOURCE3_SOURCE5 7 1.2571
+ angle_coeff @angle:cf-py-cf harmonic 46.806 106.540 # SOURCE3 1
+ angle_coeff @angle:cf-py-o harmonic 60.977 114.040 # SOURCE3_SOURCE5 12 1.5779
+ angle_coeff @angle:cf-py-oh harmonic 61.997 104.770 # SOURCE3 6
+ angle_coeff @angle:cf-py-os harmonic 61.932 104.880 # SOURCE3_SOURCE5 7 1.2571
+ angle_coeff @angle:c-py-o harmonic 59.457 114.000 # SOURCE3_SOURCE5 17 1.4765
+ angle_coeff @angle:c-py-oh harmonic 61.100 103.220 # SOURCE3_SOURCE5 16 1.4543
+ angle_coeff @angle:c-py-os harmonic 62.044 100.010 # SOURCE3_SOURCE5 14 3.2269
+ angle_coeff @angle:n3-py-ne harmonic 79.409 108.760 # SOURCE4_SOURCE5 30 1.0660
+ angle_coeff @angle:n4-py-o harmonic 72.867 115.580 # SOURCE3 4
+ angle_coeff @angle:n4-py-py harmonic 98.929 55.100 # SOURCE3 4
+ angle_coeff @angle:na-py-o harmonic 76.532 122.400 # SOURCE3 2
+ angle_coeff @angle:na-py-py harmonic 105.838 50.880 # SOURCE3 2
+ angle_coeff @angle:ne-py-ne harmonic 78.402 118.190 # SOURCE3_SOURCE5 35 1.2083
+ angle_coeff @angle:ne-py-o harmonic 82.910 113.210 # SOURCE3 15 3.8894
+ angle_coeff @angle:ne-py-oh harmonic 83.005 104.700 # SOURCE3 26 2.7513
+ angle_coeff @angle:ne-py-os harmonic 81.559 108.290 # SOURCE3_SOURCE5 23 1.6881
+ angle_coeff @angle:nf-py-nf harmonic 78.402 118.190 # SOURCE3_SOURCE5 35 1.2083
+ angle_coeff @angle:nf-py-o harmonic 82.910 113.210 # SOURCE3 15
+ angle_coeff @angle:nf-py-oh harmonic 83.005 104.700 # SOURCE3 26
+ angle_coeff @angle:nf-py-os harmonic 81.559 108.290 # SOURCE3_SOURCE5 23 1.6881
+ angle_coeff @angle:oh-py-oh harmonic 83.937 101.680 # SOURCE3_SOURCE5 49 1.9218
+ angle_coeff @angle:oh-py-pe harmonic 79.277 104.840 # SOURCE3 22 2.0337
+ angle_coeff @angle:oh-py-pf harmonic 79.277 104.840 # SOURCE3 22
+ angle_coeff @angle:oh-py-px harmonic 74.246 104.300 # SOURCE3 8 1.2772
+ angle_coeff @angle:oh-py-py harmonic 76.047 100.450 # SOURCE3 6
+ angle_coeff @angle:oh-py-sx harmonic 57.417 100.940 # SOURCE3 4
+ angle_coeff @angle:oh-py-sy harmonic 59.053 101.470 # SOURCE3 6 0.2490
+ angle_coeff @angle:o-py-oh harmonic 81.623 115.830 # SOURCE3_SOURCE5 105 1.8918
+ angle_coeff @angle:o-py-os harmonic 81.496 115.990 # SOURCE3_SOURCE5 47 1.2146
+ angle_coeff @angle:o-py-pe harmonic 76.936 114.560 # SOURCE3 12 3.6114
+ angle_coeff @angle:o-py-pf harmonic 76.936 114.560 # SOURCE3 12
+ angle_coeff @angle:o-py-px harmonic 72.318 111.370 # SOURCE3 5 0.3803
+ angle_coeff @angle:o-py-py harmonic 69.944 120.430 # SOURCE3 16 6.0629
+ angle_coeff @angle:os-py-os harmonic 83.760 101.820 # SOURCE3_SOURCE5 27 1.5502
+ angle_coeff @angle:os-py-py harmonic 74.513 104.590 # SOURCE3_SOURCE5 5 0.4023
+ angle_coeff @angle:os-py-sx harmonic 56.596 103.860 # SOURCE3 2
+ angle_coeff @angle:os-py-sy harmonic 58.853 102.120 # SOURCE3 2
+ angle_coeff @angle:o-py-sx harmonic 53.190 118.560 # SOURCE3 7 6.2976
+ angle_coeff @angle:o-py-sy harmonic 56.689 111.710 # SOURCE3 5 1.1937
+ angle_coeff @angle:pe-py-pe harmonic 80.108 107.140 # SOURCE3 1
+ angle_coeff @angle:pf-py-pf harmonic 80.108 107.140 # SOURCE3 1
+ angle_coeff @angle:py-py-py harmonic 72.354 112.700 # SOURCE3 1
+ angle_coeff @angle:py-py-sx harmonic 75.004 61.540 # SOURCE3 4
+ angle_coeff @angle:sy-py-sy harmonic 45.561 105.170 # SOURCE3 1
+ angle_coeff @angle:c1-s2-o harmonic 94.269 117.250 # SOURCE3 1
+ angle_coeff @angle:c2-s2-n2 harmonic 98.098 110.840 # SOURCE3 1
+ angle_coeff @angle:c2-s2-o harmonic 94.864 114.700 # SOURCE2 1
+ angle_coeff @angle:cl-s2-n1 harmonic 92.974 117.700 # SOURCE2 1
+ angle_coeff @angle:f-s2-n1 harmonic 122.911 116.900 # SOURCE2 1
+ angle_coeff @angle:n1-s2-o harmonic 127.997 108.460 # HF/6-31G* 1
+ angle_coeff @angle:n2-s2-o harmonic 117.918 121.200 # SOURCE2 2 0.8000
+ angle_coeff @angle:o-s2-o harmonic 118.448 116.170 # SOURCE3 1
+ angle_coeff @angle:o-s2-s harmonic 91.358 118.300 # SOURCE2 1
+ angle_coeff @angle:s-s2-s harmonic 74.776 115.040 # SOURCE3 1
+ angle_coeff @angle:br-s4-br harmonic 74.689 98.020 # SOURCE3 1
+ angle_coeff @angle:br-s4-c3 harmonic 72.437 92.980 # SOURCE3 1
+ angle_coeff @angle:br-s4-o harmonic 84.014 112.070 # SOURCE3 1
+ angle_coeff @angle:c1-s4-c1 harmonic 77.086 93.550 # SOURCE3 1
+ angle_coeff @angle:c1-s4-o harmonic 94.436 110.360 # SOURCE3 2
+ angle_coeff @angle:c2-s4-c2 harmonic 73.133 102.290 # SOURCE3 1
+ angle_coeff @angle:c2-s4-c3 harmonic 74.359 94.950 # SOURCE3 1
+ angle_coeff @angle:c2-s4-o harmonic 95.340 107.090 # SOURCE3 1
+ angle_coeff @angle:c3-s4-c3 harmonic 72.538 96.120 # SOURCE3_SOURCE5 72 1.2506
+ angle_coeff @angle:c3-s4-ca harmonic 73.801 95.000 # SOURCE3 1
+ angle_coeff @angle:c3-s4-f harmonic 99.956 91.700 # SOURCE3 1
+ angle_coeff @angle:c3-s4-hs harmonic 53.159 90.600 # SOURCE3 1
+ angle_coeff @angle:c3-s4-i harmonic 64.204 90.530 # SOURCE3 1
+ angle_coeff @angle:c3-s4-n2 harmonic 98.749 90.590 # SOURCE3 1
+ angle_coeff @angle:c3-s4-n3 harmonic 92.849 95.770 # SOURCE3_SOURCE5 10 1.8721
+ angle_coeff @angle:c3-s4-n harmonic 92.379 96.070 # SOURCE3 4 1.0354
+ angle_coeff @angle:c3-s4-n4 harmonic 88.918 92.470 # SOURCE3 1
+ angle_coeff @angle:c3-s4-na harmonic 93.247 93.070 # SOURCE3 10 1.8813
+ angle_coeff @angle:c3-s4-nh harmonic 92.347 97.080 # SOURCE3 1
+ angle_coeff @angle:c3-s4-no harmonic 89.712 89.530 # SOURCE3 1
+ angle_coeff @angle:c3-s4-o harmonic 92.851 106.710 # SOURCE3_SOURCE5 233 1.1391
+ angle_coeff @angle:c3-s4-oh harmonic 97.024 90.280 # SOURCE4_SOURCE5 21 0.2709
+ angle_coeff @angle:c3-s4-os harmonic 97.226 90.060 # SOURCE3 4 0.4484
+ angle_coeff @angle:c3-s4-p2 harmonic 91.018 94.370 # SOURCE3 1
+ angle_coeff @angle:c3-s4-p3 harmonic 93.042 96.540 # SOURCE3 4 1.3634
+ angle_coeff @angle:c3-s4-p4 harmonic 87.791 97.400 # SOURCE3 1
+ angle_coeff @angle:c3-s4-p5 harmonic 93.163 99.180 # SOURCE3 1
+ angle_coeff @angle:c3-s4-s4 harmonic 75.465 89.500 # SOURCE3 1
+ angle_coeff @angle:c3-s4-s harmonic 71.946 98.720 # SOURCE3 2 0.0185
+ angle_coeff @angle:c3-s4-s6 harmonic 72.311 97.480 # SOURCE3 1
+ angle_coeff @angle:c3-s4-sh harmonic 71.328 94.660 # SOURCE3 1
+ angle_coeff @angle:c3-s4-ss harmonic 71.131 95.310 # SOURCE3 3 1.4101
+ angle_coeff @angle:ca-s4-ca harmonic 74.616 95.210 # SOURCE3 1
+ angle_coeff @angle:ca-s4-o harmonic 94.489 106.630 # SOURCE3 1
+ angle_coeff @angle:c-s4-c3 harmonic 72.142 95.070 # SOURCE3 1
+ angle_coeff @angle:c-s4-c harmonic 74.707 86.830 # SOURCE3 1
+ angle_coeff @angle:cl-s4-cl harmonic 92.643 97.680 # SOURCE3 1
+ angle_coeff @angle:cl-s4-o harmonic 100.538 108.340 # SOURCE3 2
+ angle_coeff @angle:c-s4-o harmonic 91.597 106.170 # SOURCE3 1
+ angle_coeff @angle:cx-s4-cx harmonic 102.278 48.800 # SOURCE2 1
+ angle_coeff @angle:cx-s4-o harmonic 91.767 110.000 # SOURCE2 1
+ angle_coeff @angle:f-s4-f harmonic 137.119 92.710 # SOURCE2 3 0.1490
+ angle_coeff @angle:f-s4-o harmonic 129.265 106.810 # SOURCE2 2 0.0100
+ angle_coeff @angle:f-s4-s harmonic 90.806 107.500 # SOURCE2 1
+ angle_coeff @angle:hs-s4-hs harmonic 42.707 87.000 # SOURCE3 2 0.0202
+ angle_coeff @angle:hs-s4-n1 harmonic 72.280 90.510 # HF/6-31G* 1
+ angle_coeff @angle:hs-s4-o harmonic 69.666 110.270 # SOURCE3 5 0.1908
+ angle_coeff @angle:i-s4-i harmonic 68.021 97.290 # SOURCE3 1
+ angle_coeff @angle:i-s4-o harmonic 69.889 113.910 # SOURCE3 1
+ angle_coeff @angle:n1-s4-n1 harmonic 127.594 94.020 # HF/6-31G* 1
+ angle_coeff @angle:n1-s4-o harmonic 122.838 110.090 # HF/6-31G* 1
+ angle_coeff @angle:n2-s4-n2 harmonic 133.526 90.170 # SOURCE3 1
+ angle_coeff @angle:n2-s4-o harmonic 126.113 107.570 # SOURCE3 1
+ angle_coeff @angle:n3-s4-n3 harmonic 121.849 91.190 # SOURCE3 1
+ angle_coeff @angle:n3-s4-o harmonic 117.831 110.430 # SOURCE3_SOURCE5 13 1.9165
+ angle_coeff @angle:n4-s4-n4 harmonic 106.426 94.610 # SOURCE3 1
+ angle_coeff @angle:n4-s4-o harmonic 110.589 104.910 # SOURCE3 3 0.4370
+ angle_coeff @angle:na-s4-na harmonic 112.128 103.100 # SOURCE3 1
+ angle_coeff @angle:na-s4-o harmonic 116.397 109.750 # SOURCE3 10 2.6919
+ angle_coeff @angle:nh-s4-nh harmonic 121.527 92.240 # SOURCE3 1
+ angle_coeff @angle:nh-s4-o harmonic 119.657 107.540 # SOURCE3 3 0.0401
+ angle_coeff @angle:n-s4-n harmonic 120.832 91.300 # SOURCE3 1
+ angle_coeff @angle:n-s4-o harmonic 118.814 107.440 # SOURCE3_SOURCE5 9 1.2433
+ angle_coeff @angle:no-s4-no harmonic 111.990 83.400 # SOURCE3 1
+ angle_coeff @angle:no-s4-o harmonic 110.173 103.580 # SOURCE3 3 1.5109
+ angle_coeff @angle:oh-s4-oh harmonic 120.174 100.340 # SOURCE3 1
+ angle_coeff @angle:o-s4-o harmonic 127.045 114.110 # SOURCE3_SOURCE5 14 2.6371
+ angle_coeff @angle:o-s4-oh harmonic 120.725 110.100 # SOURCE4_SOURCE5 30 0.8834
+ angle_coeff @angle:o-s4-os harmonic 121.937 108.220 # SOURCE3_SOURCE5 19 1.5128
+ angle_coeff @angle:o-s4-p2 harmonic 110.606 106.770 # SOURCE3 1
+ angle_coeff @angle:o-s4-p3 harmonic 115.784 106.510 # SOURCE3 8 4.0943
+ angle_coeff @angle:o-s4-p4 harmonic 109.471 103.360 # SOURCE3 1
+ angle_coeff @angle:o-s4-p5 harmonic 123.827 96.950 # SOURCE3 1
+ angle_coeff @angle:o-s4-s4 harmonic 91.337 104.550 # SOURCE3 1
+ angle_coeff @angle:o-s4-s harmonic 88.312 112.220 # SOURCE3 4 2.8682
+ angle_coeff @angle:o-s4-s6 harmonic 92.094 102.840 # SOURCE3 1
+ angle_coeff @angle:o-s4-sh harmonic 86.714 107.510 # SOURCE3 3 0.7511
+ angle_coeff @angle:os-s4-os harmonic 124.379 94.070 # SOURCE3_SOURCE5 7 2.3843
+ angle_coeff @angle:o-s4-ss harmonic 86.001 109.490 # SOURCE3 5 1.8509
+ angle_coeff @angle:p2-s4-p2 harmonic 118.888 92.620 # SOURCE3 1
+ angle_coeff @angle:p3-s4-p3 harmonic 122.725 95.710 # SOURCE3 2 1.2239
+ angle_coeff @angle:p5-s4-p5 harmonic 126.784 93.860 # SOURCE3 1
+ angle_coeff @angle:s4-s4-s4 harmonic 77.030 90.170 # SOURCE3 1
+ angle_coeff @angle:s4-s4-s6 harmonic 77.030 90.170 # SOURCE3 1
+ angle_coeff @angle:s6-s4-s6 harmonic 75.638 93.520 # SOURCE3 1
+ angle_coeff @angle:sh-s4-sh harmonic 69.229 102.760 # SOURCE3 1
+ angle_coeff @angle:sh-s4-ss harmonic 69.301 102.640 # SOURCE3 1
+ angle_coeff @angle:s-s4-s harmonic 70.495 108.080 # SOURCE3 1
+ angle_coeff @angle:ss-s4-ss harmonic 71.889 95.470 # SOURCE3 1
+ angle_coeff @angle:br-s6-br harmonic 77.581 101.570 # SOURCE3 1
+ angle_coeff @angle:br-s6-c3 harmonic 73.519 98.990 # SOURCE3 1
+ angle_coeff @angle:br-s6-f harmonic 94.581 100.600 # SOURCE2 1
+ angle_coeff @angle:br-s6-o harmonic 90.691 107.580 # SOURCE3 6 0.3000
+ angle_coeff @angle:c1-s6-c1 harmonic 75.601 99.990 # SOURCE3 1
+ angle_coeff @angle:c1-s6-o harmonic 97.406 107.980 # SOURCE3_SOURCE5 7 0.4450
+ angle_coeff @angle:c2-s6-c2 harmonic 72.969 102.750 # SOURCE3 1
+ angle_coeff @angle:c2-s6-c3 harmonic 71.521 104.050 # SOURCE3 1
+ angle_coeff @angle:c2-s6-o harmonic 96.507 106.580 # SOURCE3 1
+ angle_coeff @angle:c3-s6-c3 harmonic 70.681 103.830 # SOURCE3_SOURCE5 74 2.0698
+ angle_coeff @angle:c3-s6-ca harmonic 71.693 103.170 # SOURCE3 1
+ angle_coeff @angle:c3-s6-cy harmonic 73.114 94.680 # SOURCE4_SOURCE5 19 0.4776
+ angle_coeff @angle:c3-s6-f harmonic 98.119 95.900 # SOURCE3_SOURCE5 9 2.4171
+ angle_coeff @angle:c3-s6-hs harmonic 51.078 100.620 # SOURCE3 1
+ angle_coeff @angle:c3-s6-i harmonic 61.761 97.740 # SOURCE3 1
+ angle_coeff @angle:c3-s6-n2 harmonic 90.421 112.480 # SOURCE4_SOURCE5 27 1.7086
+ angle_coeff @angle:c3-s6-n3 harmonic 92.504 101.970 # SOURCE4_SOURCE5 162 1.1030
+ angle_coeff @angle:c3-s6-n harmonic 90.797 103.440 # SOURCE3_SOURCE5 15 0.8616
+ angle_coeff @angle:c3-s6-n4 harmonic 87.728 99.400 # SOURCE3 3 0.4695
+ angle_coeff @angle:c3-s6-na harmonic 90.979 102.810 # SOURCE3 10 3.1256
+ angle_coeff @angle:c3-s6-nh harmonic 90.894 104.320 # SOURCE4_SOURCE5 92 1.5234
+ angle_coeff @angle:c3-s6-no harmonic 86.016 99.570 # SOURCE3 1
+ angle_coeff @angle:c3-s6-o harmonic 93.703 108.610 # SOURCE3_SOURCE5 1062 1.0758
+ angle_coeff @angle:c3-s6-oh harmonic 94.842 98.740 # SOURCE4_SOURCE5 121 0.7363
+ angle_coeff @angle:c3-s6-os harmonic 96.240 96.420 # SOURCE4_SOURCE5 70 0.5868
+ angle_coeff @angle:c3-s6-p2 harmonic 86.273 106.470 # SOURCE3 1
+ angle_coeff @angle:c3-s6-p3 harmonic 90.571 103.400 # SOURCE3 3 0.8516
+ angle_coeff @angle:c3-s6-p4 harmonic 84.641 104.120 # SOURCE3 1
+ angle_coeff @angle:c3-s6-p5 harmonic 91.629 103.460 # SOURCE3 1
+ angle_coeff @angle:c3-s6-s4 harmonic 72.386 98.100 # SOURCE3 1
+ angle_coeff @angle:c3-s6-s harmonic 71.088 104.500 # SOURCE3 1
+ angle_coeff @angle:c3-s6-s6 harmonic 71.006 101.950 # SOURCE3 1
+ angle_coeff @angle:c3-s6-sh harmonic 70.399 101.840 # SOURCE3 1
+ angle_coeff @angle:c3-s6-ss harmonic 69.952 102.470 # SOURCE3 3 1.7451
+ angle_coeff @angle:ca-s6-ca harmonic 72.567 103.080 # SOURCE3 1
+ angle_coeff @angle:ca-s6-o harmonic 97.373 104.090 # SOURCE4_SOURCE5 137 0.5743
+ angle_coeff @angle:c-s6-c3 harmonic 70.322 101.240 # SOURCE3 1
+ angle_coeff @angle:c-s6-c harmonic 69.677 99.820 # SOURCE3 1
+ angle_coeff @angle:cc-s6-o harmonic 95.603 103.760 # SOURCE4_SOURCE5 24 0.8201
+ angle_coeff @angle:cl-s6-cl harmonic 90.995 101.250 # SOURCE3 1
+ angle_coeff @angle:cl-s6-f harmonic 105.577 99.000 # SOURCE2 1
+ angle_coeff @angle:cl-s6-o harmonic 101.239 107.520 # SOURCE3_SOURCE5 6 0.2106
+ angle_coeff @angle:c-s6-o harmonic 91.492 107.970 # SOURCE3 1
+ angle_coeff @angle:c-s6-os harmonic 91.455 102.120 # SOURCE3 1
+ angle_coeff @angle:cx-s6-cx harmonic 101.683 54.700 # SOURCE2 1
+ angle_coeff @angle:cy-s6-o harmonic 91.172 110.520 # SOURCE4_SOURCE5 71 0.9427
+ angle_coeff @angle:f-s6-f harmonic 137.577 89.710 # SOURCE2_SOURCE5 22 1.8574
+ angle_coeff @angle:f-s6-o harmonic 130.197 106.540 # SOURCE3_SOURCE5 7 0.0793
+ angle_coeff @angle:hs-s6-hs harmonic 40.502 99.020 # SOURCE3 2 0.0595
+ angle_coeff @angle:hs-s6-n1 harmonic 77.206 97.270 # HF/6-31G* 1
+ angle_coeff @angle:hs-s6-o harmonic 72.305 107.680 # SOURCE3_SOURCE5 17 0.0882
+ angle_coeff @angle:i-s6-i harmonic 67.346 99.250 # SOURCE3 1
+ angle_coeff @angle:i-s6-o harmonic 70.931 108.820 # SOURCE3_SOURCE5 6 0.6545
+ angle_coeff @angle:n1-s6-n1 harmonic 147.507 95.520 # HF/6-31G* 1
+ angle_coeff @angle:n1-s6-o harmonic 137.179 107.520 # HF/6-31G* 1
+ angle_coeff @angle:n2-s6-n2 harmonic 132.302 98.610 # SOURCE3 1
+ angle_coeff @angle:n2-s6-o harmonic 124.131 119.100 # SOURCE3_SOURCE5 11 3.0533
+ angle_coeff @angle:n2-s6-oh harmonic 123.655 106.960 # SOURCE3 2
+ angle_coeff @angle:n2-s6-os harmonic 126.381 103.250 # SOURCE3 1
+ angle_coeff @angle:n3-s6-n3 harmonic 123.034 98.440 # SOURCE4_SOURCE5 16 0.3984
+ angle_coeff @angle:n3-s6-o harmonic 124.794 107.430 # SOURCE3_SOURCE5 319 1.1452
+ angle_coeff @angle:n3-s6-os harmonic 124.070 99.660 # SOURCE4_SOURCE5 27 0.8063
+ angle_coeff @angle:n4-s6-n4 harmonic 105.682 101.850 # SOURCE3 1
+ angle_coeff @angle:n4-s6-o harmonic 115.123 102.920 # SOURCE3 10 1.5434
+ angle_coeff @angle:na-s6-na harmonic 119.677 98.040 # SOURCE3 1
+ angle_coeff @angle:na-s6-o harmonic 123.180 105.820 # SOURCE3_SOURCE5 31 0.6987
+ angle_coeff @angle:nh-s6-nh harmonic 123.669 94.560 # SOURCE3 1
+ angle_coeff @angle:nh-s6-o harmonic 123.651 107.210 # SOURCE3_SOURCE5 106 1.3795
+ angle_coeff @angle:n-s6-n harmonic 116.385 104.160 # SOURCE3 1
+ angle_coeff @angle:n-s6-o harmonic 122.694 107.020 # SOURCE3_SOURCE5 63 1.7044
+ angle_coeff @angle:no-s6-no harmonic 107.924 91.630 # SOURCE3 1
+ angle_coeff @angle:no-s6-o harmonic 109.649 107.430 # SOURCE3 6 1.5494
+ angle_coeff @angle:n-s6-os harmonic 122.468 99.230 # SOURCE4_SOURCE5 10 0.9794
+ angle_coeff @angle:oh-s6-oh harmonic 124.674 100.340 # SOURCE3 6 0.0076
+ angle_coeff @angle:oh-s6-os harmonic 127.394 96.810 # SOURCE4_SOURCE5 74 0.8201
+ angle_coeff @angle:oh-s6-p2 harmonic 108.695 109.670 # SOURCE3 2
+ angle_coeff @angle:o-s6-o harmonic 128.200 120.050 # SOURCE4_SOURCE5 971 1.8153
+ angle_coeff @angle:o-s6-oh harmonic 126.323 108.050 # SOURCE3_SOURCE5 306 0.8954
+ angle_coeff @angle:o-s6-os harmonic 126.629 108.560 # SOURCE3_SOURCE5 346 1.4469
+ angle_coeff @angle:o-s6-p2 harmonic 111.304 106.610 # SOURCE3 1
+ angle_coeff @angle:o-s6-p3 harmonic 116.333 107.070 # SOURCE3 22 1.0550
+ angle_coeff @angle:o-s6-p4 harmonic 107.389 105.670 # SOURCE3 1
+ angle_coeff @angle:o-s6-p5 harmonic 118.512 106.640 # SOURCE3 1
+ angle_coeff @angle:o-s6-s4 harmonic 90.199 107.850 # SOURCE3 1
+ angle_coeff @angle:o-s6-s harmonic 90.887 110.290 # SOURCE3 6 2.2405
+ angle_coeff @angle:o-s6-s6 harmonic 90.953 106.070 # SOURCE3 1
+ angle_coeff @angle:o-s6-sh harmonic 89.506 106.810 # SOURCE3 6 0.6292
+ angle_coeff @angle:os-s6-os harmonic 126.643 98.700 # SOURCE3 1
+ angle_coeff @angle:o-s6-ss harmonic 88.847 107.430 # SOURCE3 10 1.1423
+ angle_coeff @angle:p3-s6-p3 harmonic 114.939 110.170 # SOURCE3 4 5.3678
+ angle_coeff @angle:p5-s6-p5 harmonic 120.162 104.490 # SOURCE3 1
+ angle_coeff @angle:s4-s6-s4 harmonic 72.429 101.990 # SOURCE3 1
+ angle_coeff @angle:s4-s6-s6 harmonic 77.030 90.170 # SOURCE3 1
+ angle_coeff @angle:s6-s6-s6 harmonic 71.972 103.290 # SOURCE3 1
+ angle_coeff @angle:sh-s6-sh harmonic 69.961 106.430 # SOURCE3 1
+ angle_coeff @angle:sh-s6-ss harmonic 71.071 102.640 # SOURCE3 1
+ angle_coeff @angle:s-s6-s harmonic 71.394 109.340 # SOURCE3 1
+ angle_coeff @angle:ss-s6-ss harmonic 71.189 101.820 # SOURCE3 1
+ angle_coeff @angle:br-sh-hs harmonic 49.791 95.640 # SOURCE3 1
+ angle_coeff @angle:c1-sh-hs harmonic 55.580 95.990 # calculated_based_on_C#C-SH 0
+ angle_coeff @angle:c2-sh-hs harmonic 52.778 96.790 # SOURCE4_SOURCE5 12 0.5703
+ angle_coeff @angle:c3-sh-hs harmonic 51.361 96.400 # SOURCE3_SOURCE5 191 0.6428
+ angle_coeff @angle:ca-sh-hs harmonic 53.161 95.500 # SOURCE4_SOURCE5 44 0.8350
+ angle_coeff @angle:cc-sh-hs harmonic 53.591 95.010 # SOURCE4_SOURCE5 23 1.3099
+ angle_coeff @angle:c-sh-hs harmonic 53.042 94.470 # SOURCE3_SOURCE5 41 0.9733
+ angle_coeff @angle:f-sh-hs harmonic 71.420 96.500 # SOURCE3 1
+ angle_coeff @angle:hs-sh-hs harmonic 42.155 93.000 # SOURCE3_SOURCE5 3 0.4777
+ angle_coeff @angle:hs-sh-i harmonic 44.148 96.440 # SOURCE3 1
+ angle_coeff @angle:hs-sh-n1 harmonic 72.794 93.510 # HF/6-31G* 1
+ angle_coeff @angle:hs-sh-n2 harmonic 67.814 95.820 # SOURCE3 5 3.1495
+ angle_coeff @angle:hs-sh-n harmonic 68.213 95.590 # SOURCE3 4 3.9065
+ angle_coeff @angle:hs-sh-n3 harmonic 67.725 95.980 # SOURCE3 3 1.1735
+ angle_coeff @angle:hs-sh-n4 harmonic 66.458 93.130 # SOURCE3 3 0.1675
+ angle_coeff @angle:hs-sh-na harmonic 67.804 97.380 # SOURCE3 9 1.0223
+ angle_coeff @angle:hs-sh-nh harmonic 66.944 101.110 # SOURCE3 1
+ angle_coeff @angle:hs-sh-no harmonic 66.751 92.930 # SOURCE3 1
+ angle_coeff @angle:hs-sh-o harmonic 67.503 109.230 # SOURCE3 2 0.0068
+ angle_coeff @angle:hs-sh-oh harmonic 68.281 98.640 # SOURCE3 2 0.0605
+ angle_coeff @angle:hs-sh-os harmonic 69.115 98.150 # SOURCE3 3 0.1661
+ angle_coeff @angle:hs-sh-p2 harmonic 66.084 99.120 # SOURCE3 10 5.4110
+ angle_coeff @angle:hs-sh-p3 harmonic 62.144 95.810 # SOURCE3 3 0.4396
+ angle_coeff @angle:hs-sh-p4 harmonic 63.188 94.220 # SOURCE3 4 0.7605
+ angle_coeff @angle:hs-sh-p5 harmonic 64.112 94.520 # SOURCE3 3 0.5589
+ angle_coeff @angle:hs-sh-s harmonic 47.237 102.870 # SOURCE3 2
+ angle_coeff @angle:hs-sh-s4 harmonic 48.513 92.160 # SOURCE3 3 1.6519
+ angle_coeff @angle:hs-sh-s6 harmonic 49.509 93.830 # SOURCE3 3 1.2561
+ angle_coeff @angle:hs-sh-sh harmonic 49.372 99.070 # SOURCE3 2
+ angle_coeff @angle:hs-sh-ss harmonic 49.131 99.170 # SOURCE3 3 0.2457
+ angle_coeff @angle:br-ss-br harmonic 77.455 102.920 # SOURCE3 1
+ angle_coeff @angle:br-ss-c3 harmonic 73.438 99.030 # SOURCE3 1
+ angle_coeff @angle:c1-ss-c1 harmonic 77.701 98.300 # SOURCE2 1
+ angle_coeff @angle:c1-ss-c3 harmonic 72.838 101.860 # SOURCE2_SOURCE5 24 1.0923
+ angle_coeff @angle:c2-ss-c2 harmonic 75.153 99.560 # SOURCE3 1
+ angle_coeff @angle:c2-ss-c3 harmonic 72.568 100.370 # SOURCE4 100 2.3280
+ angle_coeff @angle:c2-ss-cy harmonic 76.860 88.910 # SOURCE4_SOURCE5 51 0.4794
+ angle_coeff @angle:c2-ss-n2 harmonic 92.922 106.760 # SOURCE3 1
+ angle_coeff @angle:c2-ss-na harmonic 93.759 100.510 # SOURCE3 6 6.9702
+ angle_coeff @angle:c2-ss-os harmonic 100.020 89.760 # SOURCE3 1
+ angle_coeff @angle:c2-ss-ss harmonic 75.743 92.260 # SOURCE3 1
+ angle_coeff @angle:c3-ss-c3 harmonic 71.051 99.240 # SOURCE3_SOURCE5 443 1.3973
+ angle_coeff @angle:c3-ss-ca harmonic 71.145 102.100 # SOURCE4_SOURCE5 393 1.3148
+ angle_coeff @angle:c3-ss-cc harmonic 72.106 100.640 # CORR_SOURCE5 118 1.6668
+ angle_coeff @angle:c3-ss-cd harmonic 72.106 100.640 # CORR_SOURCE5 118 1.6668
+ angle_coeff @angle:c3-ss-cl harmonic 80.033 99.400 # SOURCE2 1
+ angle_coeff @angle:c3-ss-cy harmonic 72.699 94.270 # SOURCE4_SOURCE5 150 0.4649
+ angle_coeff @angle:c3-ss-f harmonic 95.769 97.490 # SOURCE3 1
+ angle_coeff @angle:c3-ss-i harmonic 67.953 100.000 # SOURCE3 1
+ angle_coeff @angle:c3-ss-n1 harmonic 94.433 98.440 # HF/6-31G* 1
+ angle_coeff @angle:c3-ss-n2 harmonic 94.643 96.080 # SOURCE3_SOURCE5 11 1.2317
+ angle_coeff @angle:c3-ss-n3 harmonic 91.857 98.830 # SOURCE3 3 0.2909
+ angle_coeff @angle:c3-ss-n harmonic 91.130 100.300 # SOURCE3 4 0.6579
+ angle_coeff @angle:c3-ss-n4 harmonic 90.288 97.790 # SOURCE3 3 0.2002
+ angle_coeff @angle:c3-ss-na harmonic 92.714 96.590 # SOURCE3_SOURCE5 21 1.0132
+ angle_coeff @angle:c3-ss-nh harmonic 91.350 100.630 # SOURCE3 1
+ angle_coeff @angle:c3-ss-no harmonic 89.523 98.620 # SOURCE3 1
+ angle_coeff @angle:c3-ss-o harmonic 92.362 106.990 # SOURCE3_SOURCE5 11 1.0097
+ angle_coeff @angle:c3-ss-oh harmonic 92.897 98.280 # SOURCE3 2 1.4326
+ angle_coeff @angle:c3-ss-os harmonic 92.581 98.210 # SOURCE3 4 1.7097
+ angle_coeff @angle:c3-ss-p2 harmonic 95.479 98.410 # SOURCE3 8 0.9454
+ angle_coeff @angle:c3-ss-p3 harmonic 90.885 98.700 # SOURCE3 3 0.0356
+ angle_coeff @angle:c3-ss-p4 harmonic 91.629 98.160 # SOURCE3 4 0.1361
+ angle_coeff @angle:c3-ss-p5 harmonic 90.364 100.060 # SOURCE4_SOURCE5 62 1.0141
+ angle_coeff @angle:c3-ss-s4 harmonic 70.640 96.370 # SOURCE3 3 0.0202
+ angle_coeff @angle:c3-ss-s harmonic 70.410 101.900 # SOURCE3 1
+ angle_coeff @angle:c3-ss-s6 harmonic 71.595 96.760 # SOURCE3 3 1.5680
+ angle_coeff @angle:c3-ss-sh harmonic 70.887 101.930 # SOURCE3 1
+ angle_coeff @angle:c3-ss-ss harmonic 70.258 103.390 # SOURCE4_SOURCE5 237 1.0715
+ angle_coeff @angle:ca-ss-ca harmonic 73.541 98.830 # SOURCE4_SOURCE5 225 1.3938
+ angle_coeff @angle:ca-ss-cc harmonic 77.818 89.470 # CORR_SOURCE5 200 1.1779
+ angle_coeff @angle:ca-ss-cd harmonic 77.818 89.470 # CORR_SOURCE5 200 1.1779
+ angle_coeff @angle:ca-ss-cl harmonic 80.234 101.050 # SOURCE3 1
+ angle_coeff @angle:ca-ss-n harmonic 97.427 90.990 # SOURCE3_SOURCE5 5 0.5202
+ angle_coeff @angle:ca-ss-na harmonic 93.087 99.320 # SOURCE3 1
+ angle_coeff @angle:ca-ss-nc harmonic 97.913 94.760 # SOURCE3 1
+ angle_coeff @angle:ca-ss-nd harmonic 97.913 94.760 # SOURCE3 1
+ angle_coeff @angle:ca-ss-ss harmonic 70.425 105.130 # SOURCE4_SOURCE5 69 1.0007
+ angle_coeff @angle:c-ss-c2 harmonic 76.536 92.430 # SOURCE3 1
+ angle_coeff @angle:c-ss-c3 harmonic 71.828 99.160 # SOURCE3_SOURCE5 108 1.2072
+ angle_coeff @angle:c-ss-c harmonic 71.820 101.400 # SOURCE3 1
+ angle_coeff @angle:c-ss-cc harmonic 75.135 94.890 # SOURCE4_SOURCE5 32 1.7205
+ angle_coeff @angle:cc-ss-cc harmonic 78.031 90.240 # SOURCE3_SOURCE5 652 1.5043
+ angle_coeff @angle:cc-ss-cd harmonic 77.807 90.760 # SOURCE4_SOURCE5 157 1.7485
+ angle_coeff @angle:cc-ss-n harmonic 96.775 93.580 # SOURCE3_SOURCE5 6 2.0175
+ angle_coeff @angle:cc-ss-na harmonic 93.760 99.330 # SOURCE3 18
+ angle_coeff @angle:cc-ss-nc harmonic 99.545 93.220 # CORR_SOURCE5 25 1.5563
+ angle_coeff @angle:cc-ss-os harmonic 94.746 98.810 # SOURCE3 2 2.1583
+ angle_coeff @angle:cc-ss-ss harmonic 74.869 93.800 # CORR_SOURCE5 31 0.9858
+ angle_coeff @angle:cd-ss-cd harmonic 78.031 90.240 # SOURCE3_SOURCE5 652 1.5043
+ angle_coeff @angle:cd-ss-n harmonic 96.775 93.580 # SOURCE3_SOURCE5 6 2.0175
+ angle_coeff @angle:cd-ss-na harmonic 93.760 99.330 # SOURCE3 18 2.5847
+ angle_coeff @angle:cd-ss-nd harmonic 99.545 93.220 # CORR_SOURCE5 25 1.5563
+ angle_coeff @angle:cd-ss-os harmonic 94.746 98.810 # SOURCE3 2
+ angle_coeff @angle:cd-ss-ss harmonic 74.869 93.800 # CORR_SOURCE5 31 0.9858
+ angle_coeff @angle:cl-ss-cl harmonic 90.057 103.370 # SOURCE3 1
+ angle_coeff @angle:cx-ss-cx harmonic 102.217 48.300 # SOURCE2 1
+ angle_coeff @angle:f-ss-f harmonic 129.659 98.300 # SOURCE2 1
+ angle_coeff @angle:f-ss-ss harmonic 90.124 108.300 # SOURCE2 1
+ angle_coeff @angle:i-ss-i harmonic 72.646 106.290 # SOURCE3 1
+ angle_coeff @angle:n1-ss-n1 harmonic 128.766 96.960 # HF/6-31G* 1
+ angle_coeff @angle:n2-ss-n2 harmonic 125.325 96.750 # SOURCE3 1
+ angle_coeff @angle:n3-ss-n3 harmonic 117.075 102.340 # SOURCE3 1
+ angle_coeff @angle:n4-ss-n4 harmonic 111.994 101.190 # SOURCE3 1
+ angle_coeff @angle:na-ss-na harmonic 116.207 102.810 # SOURCE3 1
+ angle_coeff @angle:nc-ss-nc harmonic 126.827 97.990 # CORR_SOURCE5 29 0.5000
+ angle_coeff @angle:nd-ss-nd harmonic 126.827 97.990 # CORR_SOURCE5 29 0.5000
+ angle_coeff @angle:nh-ss-nh harmonic 114.991 107.890 # SOURCE3 1
+ angle_coeff @angle:n-ss-n harmonic 116.487 103.100 # SOURCE3 1
+ angle_coeff @angle:no-ss-no harmonic 108.247 106.430 # SOURCE3 1
+ angle_coeff @angle:oh-ss-oh harmonic 118.444 104.250 # SOURCE3 1
+ angle_coeff @angle:o-ss-o harmonic 124.036 119.300 # SOURCE2 1
+ angle_coeff @angle:o-ss-p5 harmonic 114.305 106.410 # SOURCE3 1
+ angle_coeff @angle:o-ss-s6 harmonic 89.483 105.390 # SOURCE3 1
+ angle_coeff @angle:os-ss-os harmonic 118.047 102.990 # SOURCE3 1
+ angle_coeff @angle:o-ss-ss harmonic 88.228 112.700 # SOURCE2 1
+ angle_coeff @angle:p2-ss-p2 harmonic 127.760 99.520 # SOURCE3 1
+ angle_coeff @angle:p3-ss-p3 harmonic 117.165 101.670 # SOURCE3 1
+ angle_coeff @angle:p5-ss-p5 harmonic 126.593 87.370 # SOURCE3_SOURCE5 11 1.2491
+ angle_coeff @angle:s4-ss-s4 harmonic 71.661 96.080 # SOURCE3 1
+ angle_coeff @angle:s4-ss-s6 harmonic 70.568 101.260 # SOURCE3 1
+ angle_coeff @angle:s6-ss-s6 harmonic 71.193 101.810 # SOURCE3 1
+ angle_coeff @angle:sh-ss-sh harmonic 70.979 107.540 # SOURCE3 1
+ angle_coeff @angle:sh-ss-ss harmonic 71.215 106.530 # SOURCE3 1
+ angle_coeff @angle:s-ss-s harmonic 67.904 115.040 # SOURCE3 1
+ angle_coeff @angle:ss-ss-ss harmonic 70.653 107.930 # SOURCE4_SOURCE5 72 1.6368
+ angle_coeff @angle:c3-sx-ca harmonic 72.223 96.640 # SOURCE4_SOURCE5 41 0.4942
+ angle_coeff @angle:c3-sx-cc harmonic 73.054 95.180 # SOURCE4_SOURCE5 41 0.6549
+ angle_coeff @angle:c3-sx-ce harmonic 72.861 95.290 # SOURCE3_SOURCE5 10 0.5723
+ angle_coeff @angle:c3-sx-cf harmonic 72.861 95.290 # SOURCE3_SOURCE5 7 0.8172
+ angle_coeff @angle:c3-sx-ne harmonic 93.362 90.060 # SOURCE3 5 1.9627
+ angle_coeff @angle:c3-sx-nf harmonic 93.362 90.060 # SOURCE3 5
+ angle_coeff @angle:c3-sx-o harmonic 91.942 107.520 # SOURCE3_SOURCE5 84 0.7996
+ angle_coeff @angle:c3-sx-pe harmonic 91.537 94.320 # SOURCE3 7 0.5547
+ angle_coeff @angle:c3-sx-pf harmonic 91.537 94.320 # SOURCE3 7
+ angle_coeff @angle:c3-sx-px harmonic 88.346 96.460 # SOURCE3 3 1.3351
+ angle_coeff @angle:c3-sx-py harmonic 88.211 95.670 # SOURCE3 1
+ angle_coeff @angle:c3-sx-sx harmonic 67.226 91.470 # SOURCE3 4 1.9919
+ angle_coeff @angle:c3-sx-sy harmonic 68.899 95.470 # SOURCE3 3 2.8422
+ angle_coeff @angle:ca-sx-ca harmonic 72.893 95.750 # SOURCE3_SOURCE5 14 1.8607
+ angle_coeff @angle:ca-sx-o harmonic 92.722 107.150 # SOURCE4_SOURCE5 86 0.9103
+ angle_coeff @angle:c-sx-c3 harmonic 72.536 92.710 # SOURCE3 3 0.3095
+ angle_coeff @angle:c-sx-c harmonic 74.104 86.850 # SOURCE3 1
+ angle_coeff @angle:cc-sx-o harmonic 94.293 104.810 # SOURCE4_SOURCE5 45 1.5594
+ angle_coeff @angle:ce-sx-ce harmonic 73.461 94.960 # SOURCE3 1
+ angle_coeff @angle:ce-sx-o harmonic 92.502 108.230 # SOURCE3_SOURCE5 27 0.8358
+ angle_coeff @angle:cf-sx-cf harmonic 73.461 94.960 # SOURCE3 1
+ angle_coeff @angle:cf-sx-o harmonic 92.502 108.230 # SOURCE3_SOURCE5 22 0.9547
+ angle_coeff @angle:c-sx-o harmonic 90.915 106.170 # SOURCE3 5 0.9477
+ angle_coeff @angle:ne-sx-ne harmonic 107.648 106.450 # SOURCE3_SOURCE5 5 1.4815
+ angle_coeff @angle:ne-sx-o harmonic 114.103 109.810 # SOURCE3_SOURCE5 13 1.0385
+ angle_coeff @angle:nf-sx-nf harmonic 107.648 106.450 # SOURCE3_SOURCE5 5 1.4815
+ angle_coeff @angle:nf-sx-o harmonic 114.103 109.810 # SOURCE3_SOURCE5 6 0.5536
+ angle_coeff @angle:o-sx-pe harmonic 111.805 106.430 # SOURCE3 9 2.8345
+ angle_coeff @angle:o-sx-pf harmonic 111.805 106.430 # SOURCE3 9
+ angle_coeff @angle:o-sx-px harmonic 109.143 104.770 # SOURCE3 3 1.9810
+ angle_coeff @angle:o-sx-py harmonic 106.155 109.130 # SOURCE3 7 5.6840
+ angle_coeff @angle:o-sx-sx harmonic 79.764 104.650 # SOURCE3 6 3.0524
+ angle_coeff @angle:o-sx-sy harmonic 85.123 103.410 # SOURCE3 5 0.9618
+ angle_coeff @angle:pe-sx-pe harmonic 120.095 92.620 # SOURCE3 1
+ angle_coeff @angle:pf-sx-pf harmonic 120.095 92.620 # SOURCE3 1
+ angle_coeff @angle:py-sx-py harmonic 133.313 69.230 # SOURCE3 3 17.4143
+ angle_coeff @angle:sx-sx-sx harmonic 69.059 84.900 # SOURCE3 1
+ angle_coeff @angle:sy-sx-sy harmonic 69.768 93.520 # SOURCE3 1
+ angle_coeff @angle:c3-sy-ca harmonic 70.945 103.930 # SOURCE4_SOURCE5 136 0.4172
+ angle_coeff @angle:c3-sy-cc harmonic 71.767 101.950 # SOURCE4_SOURCE5 32 1.4362
+ angle_coeff @angle:c3-sy-ce harmonic 71.136 103.530 # SOURCE3_SOURCE5 11 1.3594
+ angle_coeff @angle:c3-sy-cf harmonic 71.136 103.530 # SOURCE3_SOURCE5 8 1.7429
+ angle_coeff @angle:c3-sy-ne harmonic 92.368 102.190 # SOURCE3_SOURCE5 11 3.1966
+ angle_coeff @angle:c3-sy-nf harmonic 92.368 102.190 # SOURCE3_SOURCE5 6 2.3703
+ angle_coeff @angle:c3-sy-o harmonic 93.792 107.850 # SOURCE3_SOURCE5 283 0.5690
+ angle_coeff @angle:c3-sy-pe harmonic 85.480 106.030 # SOURCE3 6 2.6117
+ angle_coeff @angle:c3-sy-pf harmonic 85.480 106.030 # SOURCE3 6
+ angle_coeff @angle:c3-sy-px harmonic 85.416 103.620 # SOURCE3 3 0.7078
+ angle_coeff @angle:c3-sy-py harmonic 87.474 103.390 # SOURCE3 3 0.4563
+ angle_coeff @angle:c3-sy-sx harmonic 66.097 104.640 # SOURCE3 3 4.6276
+ angle_coeff @angle:c3-sy-sy harmonic 67.466 100.780 # SOURCE3 4 1.1633
+ angle_coeff @angle:ca-sy-ca harmonic 71.127 104.440 # SOURCE4_SOURCE5 55 1.7845
+ angle_coeff @angle:ca-sy-cc harmonic 71.045 105.090 # SOURCE4_SOURCE5 10 0.3628
+ angle_coeff @angle:ca-sy-n3 harmonic 92.241 102.440 # SOURCE4_SOURCE5 407 1.1038
+ angle_coeff @angle:ca-sy-n harmonic 90.479 105.370 # SOURCE4_SOURCE5 122 1.2203
+ angle_coeff @angle:ca-sy-ne harmonic 92.539 103.010 # SOURCE4_SOURCE5 36 2.1672
+ angle_coeff @angle:ca-sy-nh harmonic 90.475 105.500 # SOURCE4_SOURCE5 205 1.5936
+ angle_coeff @angle:ca-sy-o harmonic 94.276 108.350 # SOURCE3_SOURCE5 1362 0.6985
+ angle_coeff @angle:ca-sy-oh harmonic 93.834 101.300 # SOURCE4_SOURCE5 94 0.8210
+ angle_coeff @angle:ca-sy-os harmonic 96.750 92.980 # SOURCE3 1
+ angle_coeff @angle:c-sy-c3 harmonic 70.399 101.250 # SOURCE3 3 1.1850
+ angle_coeff @angle:c-sy-c harmonic 69.867 99.810 # SOURCE3 1
+ angle_coeff @angle:cc-sy-n3 harmonic 92.404 102.530 # CORR_SOURCE5 35 0.5689
+ angle_coeff @angle:cc-sy-o harmonic 94.752 107.890 # CORR_SOURCE5 130 0.8911
+ angle_coeff @angle:cd-sy-n3 harmonic 92.404 102.530 # CORR_SOURCE5 35 0.5689
+ angle_coeff @angle:cd-sy-nh harmonic 94.463 97.200 # SOURCE4_SOURCE5 12 0.2429
+ angle_coeff @angle:cd-sy-o harmonic 94.752 107.890 # CORR_SOURCE5 130 0.8911
+ angle_coeff @angle:ce-sy-ce harmonic 71.811 102.780 # SOURCE3 1
+ angle_coeff @angle:ce-sy-o harmonic 94.373 108.380 # SOURCE3_SOURCE5 66 0.9753
+ angle_coeff @angle:cf-sy-cf harmonic 71.811 102.780 # SOURCE3 1
+ angle_coeff @angle:cf-sy-o harmonic 94.373 108.380 # SOURCE3_SOURCE5 56 1.0516
+ angle_coeff @angle:c-sy-o harmonic 91.740 107.480 # SOURCE3_SOURCE5 16 0.7996
+ angle_coeff @angle:n2-sy-o harmonic 121.876 123.530 # SOURCE4 6 1.2388
+ angle_coeff @angle:n3-sy-ne harmonic 120.039 101.930 # SOURCE4_SOURCE5 15 1.4395
+ angle_coeff @angle:n3-sy-o harmonic 123.426 107.130 # SOURCE4_SOURCE5 863 1.1609
+ angle_coeff @angle:na-sy-na harmonic 119.379 98.040 # SOURCE3 1
+ angle_coeff @angle:nc-sy-nc harmonic 132.584 98.040 # SOURCE3 2
+ angle_coeff @angle:nd-sy-nd harmonic 132.584 98.040 # SOURCE3 2
+ angle_coeff @angle:ne-sy-ne harmonic 122.921 98.620 # SOURCE3 1
+ angle_coeff @angle:ne-sy-o harmonic 123.169 109.650 # SOURCE3_SOURCE5 101 1.9902
+ angle_coeff @angle:nf-sy-nf harmonic 122.921 98.620 # SOURCE3 1
+ angle_coeff @angle:nf-sy-o harmonic 123.169 109.650 # SOURCE3_SOURCE5 87 1.9451
+ angle_coeff @angle:nh-sy-o harmonic 123.056 106.230 # SOURCE4_SOURCE5 319 1.7353
+ angle_coeff @angle:n-sy-o harmonic 122.195 107.540 # SOURCE4_SOURCE5 155 1.8699
+ angle_coeff @angle:o-sy-o harmonic 126.375 121.410 # SOURCE3_SOURCE5 734 0.8526
+ angle_coeff @angle:o-sy-oh harmonic 125.990 106.680 # SOURCE3_SOURCE5 166 0.5588
+ angle_coeff @angle:o-sy-os harmonic 123.063 107.520 # SOURCE4_SOURCE5 38 1.6656
+ angle_coeff @angle:o-sy-pe harmonic 109.504 106.900 # SOURCE3 12 1.4524
+ angle_coeff @angle:o-sy-pf harmonic 109.504 106.900 # SOURCE3 12
+ angle_coeff @angle:o-sy-px harmonic 108.122 106.170 # SOURCE3 6 0.7059
+ angle_coeff @angle:o-sy-py harmonic 111.153 106.670 # SOURCE3 10 0.6478
+ angle_coeff @angle:o-sy-sx harmonic 83.961 106.330 # SOURCE3 10 2.0456
+ angle_coeff @angle:o-sy-sy harmonic 84.205 106.190 # SOURCE3 12 0.1754
+ angle_coeff @angle:py-sy-py harmonic 112.342 104.490 # SOURCE3 1
+ angle_coeff @angle:sx-sy-sx harmonic 66.808 101.990 # SOURCE3 1
+ angle_coeff @angle:sy-sy-sy harmonic 66.534 103.290 # SOURCE3 1
+ angle_coeff @angle:c2-c1-cf harmonic 60.047 179.050 # SOURCE4_SOURCE5 9 0.3913
+ angle_coeff @angle:c3-c1-ch harmonic 57.725 178.430 # SOURCE4_SOURCE5 95 0.5682
+ angle_coeff @angle:nf-c1-s harmonic 73.610 175.820 # SOURCE4_SOURCE5 15 0.2067
+ angle_coeff @angle:br-c2-cf harmonic 64.279 121.530 # SOURCE4_SOURCE5 11 0.7009
+ angle_coeff @angle:cd-c2-h4 harmonic 49.786 119.850 # SOURCE4_SOURCE5 16 0.8001
+ angle_coeff @angle:cd-c2-nh harmonic 86.562 123.120 # SOURCE4_SOURCE5 17 1.2171
+ angle_coeff @angle:cd-c2-o harmonic 91.352 123.590 # SOURCE4_SOURCE5 6 0.0560
+ angle_coeff @angle:cf-c2-cl harmonic 72.107 123.470 # SOURCE4_SOURCE5 30 1.0225
+ angle_coeff @angle:cf-c2-h4 harmonic 49.654 122.310 # SOURCE4_SOURCE5 145 1.6214
+ angle_coeff @angle:cf-c2-na harmonic 86.108 124.170 # SOURCE4_SOURCE5 6 1.9423
+ angle_coeff @angle:cf-c2-nh harmonic 87.822 120.710 # SOURCE4_SOURCE5 150 2.3947
+ angle_coeff @angle:cf-c2-no harmonic 86.097 119.650 # SOURCE4_SOURCE5 5 0.9817
+ angle_coeff @angle:cf-c2-o harmonic 91.992 123.370 # SOURCE4_SOURCE5 9 1.0481
+ angle_coeff @angle:cf-c2-oh harmonic 88.571 123.130 # SOURCE4_SOURCE5 62 1.7479
+ angle_coeff @angle:cf-c2-os harmonic 87.995 122.800 # SOURCE4_SOURCE5 98 2.2743
+ angle_coeff @angle:h4-c2-nf harmonic 64.858 119.510 # SOURCE4_SOURCE5 42 1.6302
+ angle_coeff @angle:h5-c2-nf harmonic 64.691 119.850 # SOURCE4_SOURCE5 27 1.3790
+ angle_coeff @angle:nf-c2-os harmonic 114.213 118.760 # SOURCE4 5
+ angle_coeff @angle:nf-c2-ss harmonic 82.205 120.510 # SOURCE4_SOURCE5 23 2.4188
+ angle_coeff @angle:n-c2-nf harmonic 109.323 125.340 # SOURCE4_SOURCE5 15 1.5591
+ angle_coeff @angle:ca-c3-cf harmonic 65.618 112.210 # SOURCE4_SOURCE5 93 1.2595
+ angle_coeff @angle:cd-c3-cx harmonic 65.894 112.100 # SOURCE4_SOURCE5 7 1.7201
+ angle_coeff @angle:c-c3-cf harmonic 65.527 111.890 # SOURCE4_SOURCE5 59 1.5769
+ angle_coeff @angle:cd-c3-hx harmonic 47.588 111.010 # SOURCE4_SOURCE5 10 0.7123
+ angle_coeff @angle:cd-c3-n2 harmonic 84.630 110.310 # SOURCE4_SOURCE5 21 0.5628
+ angle_coeff @angle:cd-c3-n4 harmonic 81.467 115.580 # SOURCE4_SOURCE5 6 1.1723
+ angle_coeff @angle:cd-c3-na harmonic 83.647 113.150 # SOURCE4_SOURCE5 10 0.6466
+ angle_coeff @angle:cd-c3-p5 harmonic 79.513 116.230 # SOURCE4_SOURCE5 6 0.7766
+ angle_coeff @angle:cf-c3-cf harmonic 65.833 111.470 # SOURCE4_SOURCE5 35 0.5985
+ angle_coeff @angle:cf-c3-n harmonic 84.349 110.220 # SOURCE4_SOURCE5 10 1.0919
+ angle_coeff @angle:cf-c3-oh harmonic 84.971 111.190 # SOURCE4_SOURCE5 57 1.5702
+ angle_coeff @angle:cf-c3-os harmonic 85.412 109.500 # SOURCE4_SOURCE5 55 1.8883
+ angle_coeff @angle:cf-c3-ss harmonic 63.337 110.720 # SOURCE4_SOURCE5 12 1.7025
+ angle_coeff @angle:cd-ca-cq harmonic 66.010 124.300 # SOURCE4_SOURCE5 10 0.6423
+ angle_coeff @angle:cf-ca-na harmonic 84.062 119.920 # SOURCE4_SOURCE5 29 0.5242
+ angle_coeff @angle:ch-ca-cq harmonic 67.320 121.530 # SOURCE4_SOURCE5 12 0.1831
+ angle_coeff @angle:cl-ca-cq harmonic 71.726 120.390 # SOURCE4_SOURCE5 34 0.5366
+ angle_coeff @angle:cq-ca-f harmonic 88.831 119.420 # SOURCE4_SOURCE5 30 0.2799
+ angle_coeff @angle:cq-ca-h4 harmonic 48.404 120.090 # SOURCE4_SOURCE5 35 0.4098
+ angle_coeff @angle:cq-ca-na harmonic 90.665 108.790 # SOURCE4_SOURCE5 349 0.5003
+ angle_coeff @angle:cq-ca-nb harmonic 86.369 123.580 # SOURCE4_SOURCE5 79 0.8527
+ angle_coeff @angle:cq-ca-nh harmonic 85.714 121.560 # SOURCE4_SOURCE5 19 0.6123
+ angle_coeff @angle:cq-ca-oh harmonic 86.623 120.850 # SOURCE4_SOURCE5 29 1.4592
+ angle_coeff @angle:cq-ca-ss harmonic 65.950 111.170 # SOURCE4_SOURCE5 16 2.4162
+ angle_coeff @angle:ca-c-nf harmonic 85.290 114.710 # SOURCE4_SOURCE5 9 0.7464
+ angle_coeff @angle:br-cd-c harmonic 65.156 116.280 # SOURCE4_SOURCE5 24 1.3164
+ angle_coeff @angle:br-cd-cd harmonic 63.389 124.050 # SOURCE4_SOURCE5 23 1.9356
+ angle_coeff @angle:br-cd-cc harmonic 63.686 124.230 # SOURCE4_SOURCE5 84 2.2845
+ angle_coeff @angle:br-cd-na harmonic 80.565 121.580 # SOURCE4_SOURCE5 13 0.9881
+ angle_coeff @angle:ca-cd-cf harmonic 64.258 127.010 # SOURCE4_SOURCE5 27 1.6430
+ angle_coeff @angle:ca-cd-nh harmonic 84.253 122.130 # SOURCE4_SOURCE5 11 2.0536
+ angle_coeff @angle:cd-c-cf harmonic 66.433 115.570 # SOURCE4_SOURCE5 8 1.2130
+ angle_coeff @angle:cd-cd-f harmonic 88.377 119.190 # SOURCE4_SOURCE5 19 1.0481
+ angle_coeff @angle:c-cd-ch harmonic 67.046 117.880 # SOURCE4_SOURCE5 19 0.6396
+ angle_coeff @angle:cd-cd-sy harmonic 61.106 128.250 # SOURCE4_SOURCE5 12 0.8482
+ angle_coeff @angle:cc-cd-f harmonic 89.570 121.190 # SOURCE4_SOURCE5 54 0.6386
+ angle_coeff @angle:cc-cd-no harmonic 82.947 128.690 # SOURCE4_SOURCE5 197 1.4212
+ angle_coeff @angle:c-cd-f harmonic 87.759 116.980 # SOURCE4_SOURCE5 33 0.4384
+ angle_coeff @angle:ch-cd-na harmonic 84.878 122.610 # SOURCE4_SOURCE5 7 1.0826
+ angle_coeff @angle:ch-cd-ss harmonic 63.762 120.730 # SOURCE4_SOURCE5 15 0.9326
+ angle_coeff @angle:cd-c-h4 harmonic 47.598 114.830 # SOURCE4_SOURCE5 20 0.4400
+ angle_coeff @angle:cl-cd-na harmonic 90.511 121.120 # SOURCE4_SOURCE5 25 0.9015
+ angle_coeff @angle:cl-cd-ss harmonic 71.934 119.850 # SOURCE4_SOURCE5 16 0.8775
+ angle_coeff @angle:c-cd-nf harmonic 84.503 119.880 # SOURCE4 6
+ angle_coeff @angle:cd-c-s harmonic 64.011 126.280 # SOURCE4_SOURCE5 57 2.2083
+ angle_coeff @angle:cd-c-ss harmonic 64.406 112.400 # SOURCE4_SOURCE5 32 1.0830
+ angle_coeff @angle:cx-cd-nc harmonic 83.147 127.820 # SOURCE4_SOURCE5 15 1.5594
+ angle_coeff @angle:cx-cd-os harmonic 85.414 118.070 # SOURCE4_SOURCE5 13 0.0898
+ angle_coeff @angle:cc-c-cx harmonic 65.553 117.430 # SOURCE4_SOURCE5 24 0.1441
+ angle_coeff @angle:cc-c-nc harmonic 86.534 113.750 # SOURCE4_SOURCE5 14 0.0860
+ angle_coeff @angle:cf-c-cx harmonic 65.246 117.390 # SOURCE4_SOURCE5 13 0.7631
+ angle_coeff @angle:cf-c-h4 harmonic 47.181 114.890 # SOURCE4_SOURCE5 94 0.4993
+ angle_coeff @angle:cf-c-ss harmonic 64.794 110.490 # SOURCE4_SOURCE5 8 0.5728
+ angle_coeff @angle:na-cd-no harmonic 105.313 124.590 # SOURCE4_SOURCE5 114 0.8160
+ angle_coeff @angle:na-cd-oh harmonic 111.744 117.480 # SOURCE4_SOURCE5 23 1.0304
+ angle_coeff @angle:na-cd-sx harmonic 79.683 117.020 # SOURCE4_SOURCE5 19 0.3766
+ angle_coeff @angle:na-cd-sy harmonic 79.507 120.460 # SOURCE4_SOURCE5 8 1.7069
+ angle_coeff @angle:nd-cd-no harmonic 106.922 121.730 # SOURCE4_SOURCE5 10 0.8384
+ angle_coeff @angle:nc-cd-nc harmonic 110.827 128.070 # SOURCE4_SOURCE5 10 0.4198
+ angle_coeff @angle:nc-cd-nf harmonic 107.796 129.010 # SOURCE4_SOURCE5 13 1.6879
+ angle_coeff @angle:nc-cd-no harmonic 108.240 122.750 # SOURCE4_SOURCE5 64 0.2909
+ angle_coeff @angle:nc-cd-sh harmonic 79.198 124.970 # SOURCE4_SOURCE5 13 0.8081
+ angle_coeff @angle:nc-cd-sx harmonic 76.768 127.740 # SOURCE4_SOURCE5 19 0.3234
+ angle_coeff @angle:nc-cd-sy harmonic 79.255 123.030 # SOURCE4_SOURCE5 20 1.2273
+ angle_coeff @angle:nf-cd-ss harmonic 81.707 117.030 # SOURCE4_SOURCE5 10 0.2421
+ angle_coeff @angle:n-cd-n2 harmonic 112.932 119.420 # SOURCE4_SOURCE5 13 0.1189
+ angle_coeff @angle:no-cd-os harmonic 109.068 117.550 # SOURCE4_SOURCE5 82 0.2764
+ angle_coeff @angle:no-cd-ss harmonic 79.693 121.060 # SOURCE4_SOURCE5 23 0.2526
+ angle_coeff @angle:ca-cc-cf harmonic 66.694 124.900 # SOURCE4_SOURCE5 32 1.6591
+ angle_coeff @angle:ca-cc-na harmonic 83.626 123.450 # SOURCE4 39
+ angle_coeff @angle:cd-cc-cg harmonic 67.080 125.790 # SOURCE4_SOURCE5 54 1.7418
+ angle_coeff @angle:cd-cc-cy harmonic 65.987 122.050 # SOURCE4_SOURCE5 12 0.8462
+ angle_coeff @angle:cd-cc-nd harmonic 88.069 123.820 # SOURCE4_SOURCE5 14 0.3678
+ angle_coeff @angle:cc-cc-cy harmonic 64.938 122.040 # SOURCE4_SOURCE5 7 0.2293
+ angle_coeff @angle:cf-cc-nc harmonic 86.641 123.980 # SOURCE4_SOURCE5 5 2.4219
+ angle_coeff @angle:c-cc-h4 harmonic 47.105 118.190 # SOURCE4_SOURCE5 8 0.2226
+ angle_coeff @angle:na-cc-nh harmonic 110.794 117.280 # SOURCE4_SOURCE5 54 1.7570
+ angle_coeff @angle:na-cc-ss harmonic 83.703 111.460 # SOURCE4 20
+ angle_coeff @angle:nc-cc-nc harmonic 107.603 125.700 # SOURCE4_SOURCE5 18 0.6787
+ angle_coeff @angle:oh-cc-os harmonic 115.442 111.610 # SOURCE4_SOURCE5 6 1.1909
+ angle_coeff @angle:c2-cf-cl harmonic 72.080 119.760 # SOURCE4_SOURCE5 38 1.3369
+ angle_coeff @angle:c2-cf-h4 harmonic 49.154 124.550 # SOURCE4_SOURCE5 32 1.8945
+ angle_coeff @angle:c2-cf-n1 harmonic 91.289 118.230 # SOURCE4_SOURCE5 11 1.2780
+ angle_coeff @angle:c2-cf-na harmonic 87.216 119.190 # SOURCE4_SOURCE5 5 0.8452
+ angle_coeff @angle:c2-cf-oh harmonic 87.984 123.700 # SOURCE4_SOURCE5 17 1.7138
+ angle_coeff @angle:c3-cf-ch harmonic 66.013 117.220 # SOURCE4_SOURCE5 26 1.7890
+ angle_coeff @angle:c3-cf-ne harmonic 84.378 120.680 # SOURCE4_SOURCE5 7 2.0560
+ angle_coeff @angle:c3-cf-nh harmonic 82.733 119.560 # SOURCE4_SOURCE5 5 1.0524
+ angle_coeff @angle:ca-cf-cf harmonic 65.684 119.540 # SOURCE4_SOURCE5 18 1.9239
+ angle_coeff @angle:ca-cf-cl harmonic 72.181 114.590 # SOURCE4_SOURCE5 8 0.9719
+ angle_coeff @angle:ca-cf-h4 harmonic 47.047 116.990 # SOURCE4_SOURCE5 181 1.0407
+ angle_coeff @angle:ca-cf-nh harmonic 85.466 115.580 # SOURCE4_SOURCE5 147 1.1060
+ angle_coeff @angle:ca-cf-os harmonic 85.838 115.910 # SOURCE4_SOURCE5 17 1.5899
+ angle_coeff @angle:ca-cf-ss harmonic 63.378 117.520 # SOURCE4_SOURCE5 9 1.2901
+ angle_coeff @angle:c-cf-ca harmonic 65.478 118.280 # SOURCE4_SOURCE5 17 1.7879
+ angle_coeff @angle:cd-cf-cc harmonic 65.259 130.610 # SOURCE4_SOURCE5 19 0.8270
+ angle_coeff @angle:c-cf-cf harmonic 65.150 120.980 # SOURCE4_SOURCE5 37 2.3876
+ angle_coeff @angle:c-cf-ch harmonic 66.500 118.420 # SOURCE4_SOURCE5 34 1.0602
+ angle_coeff @angle:cd-cf-h4 harmonic 47.935 115.680 # SOURCE4_SOURCE5 48 0.8279
+ angle_coeff @angle:c-cf-cl harmonic 71.821 115.470 # SOURCE4_SOURCE5 19 1.2383
+ angle_coeff @angle:cd-cf-nh harmonic 85.299 118.050 # SOURCE4_SOURCE5 13 1.6005
+ angle_coeff @angle:c-cf-cy harmonic 74.704 88.440 # SOURCE4_SOURCE5 34 1.2419
+ angle_coeff @angle:cf-cf-cl harmonic 71.617 117.220 # SOURCE4_SOURCE5 23 1.1321
+ angle_coeff @angle:cf-cf-oh harmonic 86.685 116.850 # SOURCE4_SOURCE5 19 1.5331
+ angle_coeff @angle:ce-cf-cy harmonic 62.247 137.580 # SOURCE4_SOURCE5 18 1.4229
+ angle_coeff @angle:ce-cf-h4 harmonic 49.339 122.950 # SOURCE4_SOURCE5 18 1.1766
+ angle_coeff @angle:ce-cf-n1 harmonic 90.464 119.940 # SOURCE4_SOURCE5 7 1.8420
+ angle_coeff @angle:ce-cf-nh harmonic 87.337 121.380 # SOURCE4_SOURCE5 27 1.6583
+ angle_coeff @angle:ch-cf-n2 harmonic 87.851 121.140 # SOURCE4_SOURCE5 8 0.9418
+ angle_coeff @angle:c-cf-oh harmonic 86.196 115.760 # SOURCE4_SOURCE5 15 2.2145
+ angle_coeff @angle:c-cf-os harmonic 86.086 114.670 # SOURCE4_SOURCE5 26 2.3740
+ angle_coeff @angle:h4-cf-n1 harmonic 64.863 116.640 # SOURCE4_SOURCE5 12 0.5604
+ angle_coeff @angle:h4-cf-nf harmonic 62.153 115.650 # SOURCE4_SOURCE5 12 1.7190
+ angle_coeff @angle:n2-cf-os harmonic 114.215 117.950 # SOURCE4_SOURCE5 13 0.4519
+ angle_coeff @angle:n2-cf-ss harmonic 81.512 117.230 # SOURCE4 6
+ angle_coeff @angle:nf-cf-nh harmonic 111.319 113.640 # SOURCE4_SOURCE5 29 1.5167
+ angle_coeff @angle:ne-cf-nh harmonic 112.342 119.270 # SOURCE4_SOURCE5 17 1.8891
+ angle_coeff @angle:ca-ce-cd harmonic 64.611 130.880 # SOURCE4_SOURCE5 29 1.2258
+ angle_coeff @angle:c-ce-cc harmonic 66.092 117.820 # SOURCE4_SOURCE5 19 0.9022
+ angle_coeff @angle:c-ce-n2 harmonic 88.177 114.410 # SOURCE4_SOURCE5 8 1.4615
+ angle_coeff @angle:h4-ce-nf harmonic 64.320 120.560 # SOURCE4_SOURCE5 33 0.8495
+ angle_coeff @angle:c1-ch-cd harmonic 58.883 178.610 # SOURCE4_SOURCE5 7 0.3553
+ angle_coeff @angle:ch-cg-cg harmonic 60.571 179.580 # SOURCE4_SOURCE5 48 0.3197
+ angle_coeff @angle:n-c-nf harmonic 113.600 110.260 # SOURCE4_SOURCE5 15 1.6743
+ angle_coeff @angle:ca-cq-na harmonic 86.507 119.500 # SOURCE4_SOURCE5 38 0.8587
+ angle_coeff @angle:nb-cq-nb harmonic 110.031 125.790 # SOURCE4_SOURCE5 6 0.6645
+ angle_coeff @angle:cd-cx-hc harmonic 47.813 113.930 # SOURCE4_SOURCE5 29 0.6832
+ angle_coeff @angle:cf-cy-h2 harmonic 45.874 117.400 # SOURCE4_SOURCE5 21 0.5798
+ angle_coeff @angle:cf-cy-n harmonic 94.195 87.940 # SOURCE4_SOURCE5 24 0.2234
+ angle_coeff @angle:cf-cy-ss harmonic 60.454 120.540 # SOURCE4_SOURCE5 21 2.1971
+ angle_coeff @angle:cd-n2-na harmonic 91.793 109.240 # SOURCE4_SOURCE5 14 1.5712
+ angle_coeff @angle:cd-n2-nh harmonic 88.704 118.470 # SOURCE4_SOURCE5 7 1.6660
+ angle_coeff @angle:c3-n4-cd harmonic 64.438 111.040 # SOURCE4_SOURCE5 11 1.9847
+ angle_coeff @angle:c3-na-cq harmonic 65.414 119.620 # SOURCE4_SOURCE5 10 0.5495
+ angle_coeff @angle:ca-na-cq harmonic 67.035 120.860 # SOURCE4_SOURCE5 38 1.4370
+ angle_coeff @angle:cd-na-cf harmonic 64.694 126.610 # SOURCE4_SOURCE5 8 0.5158
+ angle_coeff @angle:cq-nb-nb harmonic 86.918 120.960 # SOURCE4_SOURCE5 20 0.6372
+ angle_coeff @angle:c-n-cf harmonic 63.457 131.380 # SOURCE4_SOURCE5 225 1.7874
+ angle_coeff @angle:ca-nc-nd harmonic 92.520 108.340 # SOURCE4_SOURCE5 14 0.2755
+ angle_coeff @angle:c2-nf-ch harmonic 70.178 123.230 # SOURCE4_SOURCE5 27 1.1966
+ angle_coeff @angle:c-nf-sy harmonic 65.604 116.430 # SOURCE4_SOURCE5 10 2.0084
+ angle_coeff @angle:c3-nh-ce harmonic 65.126 120.120 # SOURCE4_SOURCE5 32 2.1639
+ angle_coeff @angle:cd-nh-n2 harmonic 85.504 120.090 # SOURCE4_SOURCE5 16 0.9182
+ angle_coeff @angle:cd-nh-sy harmonic 62.976 122.520 # SOURCE4_SOURCE5 37 1.3342
+ angle_coeff @angle:cf-nh-sy harmonic 65.279 113.390 # SOURCE4_SOURCE5 8 1.1060
+ angle_coeff @angle:hn-n-nd harmonic 62.278 115.420 # SOURCE4_SOURCE5 24 0.7584
+ angle_coeff @angle:cd-no-o harmonic 87.737 117.490 # SOURCE4_SOURCE5 426 0.5387
+ angle_coeff @angle:n3-py-nf harmonic 79.409 108.760 # SOURCE4_SOURCE5 18 1.1434
+ angle_coeff @angle:cd-s6-o harmonic 95.603 103.760 # SOURCE4_SOURCE5 15 0.9562
+ angle_coeff @angle:cd-sh-hs harmonic 53.591 95.010 # SOURCE4_SOURCE5 15 1.4000
+ angle_coeff @angle:c-ss-cd harmonic 75.135 94.890 # SOURCE4_SOURCE5 18 1.2231
+ angle_coeff @angle:c3-sx-cd harmonic 73.054 95.180 # SOURCE4_SOURCE5 24 0.6543
+ angle_coeff @angle:cd-sx-o harmonic 94.293 104.810 # SOURCE4_SOURCE5 28 1.4279
+ angle_coeff @angle:c3-sy-cd harmonic 71.767 101.950 # SOURCE4_SOURCE5 20 1.3784
+ angle_coeff @angle:ca-sy-cd harmonic 71.045 105.090 # SOURCE4_SOURCE5 5 0.3628
+ angle_coeff @angle:ca-sy-nf harmonic 92.539 103.010 # SOURCE4_SOURCE5 25 2.4137
+ angle_coeff @angle:cc-sy-nh harmonic 94.463 97.200 # SOURCE4_SOURCE5 6 0.2429
+ angle_coeff @angle:n3-sy-nf harmonic 120.039 101.930 # SOURCE4_SOURCE5 10 1.4898
+ angle_coeff @angle:cl-py-ne harmonic 67.181 109.160 # SOURCE5 79 0.9726
+ angle_coeff @angle:ce-ce-nh harmonic 85.786 116.410 # SOURCE5 70 1.9262
+ angle_coeff @angle:cp-ca-os harmonic 87.894 116.910 # SOURCE5 38 1.2997
+ angle_coeff @angle:ca-cc-ca harmonic 65.280 122.940 # SOURCE5 37 2.3284
+ angle_coeff @angle:h1-c3-i harmonic 39.280 103.880 # SOURCE5 43 0.8359
+ angle_coeff @angle:h4-c2-h4 harmonic 37.559 117.920 # SOURCE5 46 1.0787
+ angle_coeff @angle:c-ss-ss harmonic 72.810 97.680 # SOURCE5 29 1.7788
+ angle_coeff @angle:f-py-ne harmonic 83.682 108.600 # SOURCE5 47 0.7739
+ angle_coeff @angle:ca-nh-ce harmonic 65.017 127.740 # SOURCE5 32 0.9569
+ angle_coeff @angle:ce-cx-cx harmonic 64.347 118.620 # SOURCE5 40 1.7472
+ angle_coeff @angle:py-ne-py harmonic 111.020 121.410 # SOURCE5 34 1.5196
+ angle_coeff @angle:c-cd-ss harmonic 62.961 121.970 # SOURCE5 29 2.1476
+ angle_coeff @angle:s-p5-ss harmonic 46.401 116.670 # SOURCE5 27 1.1060
+ angle_coeff @angle:cx-c3-nh harmonic 86.752 103.860 # SOURCE5 29 2.2522
+ angle_coeff @angle:cc-cc-cl harmonic 72.034 119.990 # SOURCE5 43 1.9574
+ angle_coeff @angle:cd-na-cx harmonic 66.440 116.390 # SOURCE5 14 0.5535
+ angle_coeff @angle:h1-cy-nh harmonic 59.704 113.860 # SOURCE5 31 0.8499
+ angle_coeff @angle:h5-c-os harmonic 63.962 113.090 # SOURCE5 20 0.1826
+ angle_coeff @angle:c2-c3-n4 harmonic 81.944 113.640 # SOURCE5 18 2.3563
+ angle_coeff @angle:c2-cx-c3 harmonic 65.275 115.480 # SOURCE5 22 1.1986
+ angle_coeff @angle:c3-c2-cx harmonic 64.810 117.870 # SOURCE5 20 2.2886
+ angle_coeff @angle:br-cx-cx harmonic 62.999 119.040 # SOURCE5 21 0.7114
+ angle_coeff @angle:cc-cf-ch harmonic 68.168 122.270 # SOURCE5 30 0.9028
+ angle_coeff @angle:c3-c3-sx harmonic 63.092 110.500 # SOURCE5 14 1.4461
+ angle_coeff @angle:ca-cy-hc harmonic 46.450 114.530 # SOURCE5 17 1.6221
+ angle_coeff @angle:cx-c1-n1 harmonic 74.188 178.250 # SOURCE5 17 0.8798
+ angle_coeff @angle:cl-py-cl harmonic 61.568 101.950 # SOURCE5 12 0.7596
+ angle_coeff @angle:c2-ce-cx harmonic 66.366 122.740 # SOURCE5 23 1.5745
+ angle_coeff @angle:c3-c-cx harmonic 64.715 116.040 # SOURCE5 14 1.1793
+ angle_coeff @angle:cf-cc-os harmonic 87.197 123.070 # SOURCE5 15 1.3662
+ angle_coeff @angle:cd-cd-cl harmonic 72.034 119.990 # SOURCE5 43 1.9574
+ angle_coeff @angle:c3-py-ca harmonic 46.073 107.270 # SOURCE5 20 1.8136
+ angle_coeff @angle:c3-c3-py harmonic 80.645 111.570 # SOURCE5 14 1.9142
+ angle_coeff @angle:c3-py-s harmonic 46.250 113.850 # SOURCE5 14 0.3847
+ angle_coeff @angle:ca-c-cx harmonic 64.997 117.660 # SOURCE5 20 1.5268
+ angle_coeff @angle:ce-ce-os harmonic 86.756 115.190 # SOURCE5 15 2.1777
+ angle_coeff @angle:c3-n4-cx harmonic 62.636 117.290 # SOURCE5 15 0.3164
+ angle_coeff @angle:h4-ce-sy harmonic 42.563 115.000 # SOURCE5 20 1.1588
+ angle_coeff @angle:hx-cy-n4 harmonic 58.977 110.620 # SOURCE5 14 1.8211
+ angle_coeff @angle:cy-no-o harmonic 84.157 116.830 # SOURCE5 17 1.1181
+ angle_coeff @angle:cc-cd-cx harmonic 66.301 124.150 # SOURCE5 10 1.8770
+ angle_coeff @angle:ca-nb-na harmonic 87.254 118.780 # SOURCE5 10 0.6408
+ angle_coeff @angle:cl-c3-cy harmonic 71.118 111.890 # SOURCE5 12 0.7377
+ angle_coeff @angle:f-c2-h4 harmonic 66.183 112.050 # SOURCE5 13 0.7763
+ angle_coeff @angle:ca-py-s harmonic 45.997 116.310 # SOURCE5 11 1.2602
+ angle_coeff @angle:cl-c3-cx harmonic 71.664 110.760 # SOURCE5 9 1.3315
+ angle_coeff @angle:ca-nh-cy harmonic 63.219 126.620 # SOURCE5 12 1.1353
+ angle_coeff @angle:cy-cy-no harmonic 79.836 115.430 # SOURCE5 15 1.0848
+ angle_coeff @angle:ce-n1-n1 harmonic 77.561 177.620 # SOURCE5 10 0.5740
+ angle_coeff @angle:cy-cy-hx harmonic 45.080 115.920 # SOURCE5 9 1.5918
+ angle_coeff @angle:ce-n-hn harmonic 48.071 113.830 # SOURCE5 11 1.3642
+ angle_coeff @angle:c3-cx-cu harmonic 63.779 120.910 # SOURCE5 11 0.4272
+ angle_coeff @angle:cf-cf-ne harmonic 86.585 120.790 # SOURCE5 9 1.8014
+ angle_coeff @angle:f-p5-na harmonic 88.711 89.260 # SOURCE5 12 1.2991
+ angle_coeff @angle:h4-ce-nh harmonic 62.318 115.580 # SOURCE5 10 0.8050
+ angle_coeff @angle:ne-c-s harmonic 82.148 124.230 # SOURCE5 9 1.7990
+ angle_coeff @angle:ca-os-py harmonic 83.011 123.310 # SOURCE5 12 0.8994
+ angle_coeff @angle:cf-ce-cl harmonic 71.390 121.940 # SOURCE5 20 1.2372
+ angle_coeff @angle:cy-cy-n4 harmonic 90.361 89.940 # SOURCE5 10 0.7009
+ angle_coeff @angle:na-cc-sh harmonic 79.224 122.950 # SOURCE5 9 1.1542
+ angle_coeff @angle:nb-na-o harmonic 113.391 118.130 # SOURCE5 11 0.6838
+ angle_coeff @angle:c-cx-n3 harmonic 82.187 116.960 # SOURCE5 11 1.3298
+ angle_coeff @angle:cd-cy-hc harmonic 48.302 107.200 # SOURCE5 8 0.5300
+ angle_coeff @angle:f-c3-no harmonic 111.081 107.760 # SOURCE5 11 0.3179
+ angle_coeff @angle:ce-cd-na harmonic 85.967 124.930 # SOURCE5 9 0.9918
+ angle_coeff @angle:cq-cp-cq harmonic 69.705 108.020 # SOURCE5 24 0.5633
+ angle_coeff @angle:os-py-s harmonic 59.825 116.220 # SOURCE5 11 0.4580
+ angle_coeff @angle:c-c3-cy harmonic 65.476 110.880 # SOURCE5 9 1.4172
+ angle_coeff @angle:cy-c2-ha harmonic 45.849 118.590 # SOURCE5 5 1.8406
+ angle_coeff @angle:cp-cq-cp harmonic 69.705 108.020 # SOURCE5 24 0.5633
+ angle_coeff @angle:cx-cu-cx harmonic 89.228 63.190 # SOURCE5 12 0.2140
+ angle_coeff @angle:cu-c2-ha harmonic 50.414 121.490 # SOURCE5 12 0.1524
+ angle_coeff @angle:cd-ce-cg harmonic 68.168 122.270 # SOURCE5 30 0.9028
+ angle_coeff @angle:cf-ne-ne harmonic 87.949 113.170 # SOURCE5 15 1.6715
+ angle_coeff @angle:c3-c2-no harmonic 82.781 115.940 # SOURCE5 9 0.9963
+ angle_coeff @angle:f-cy-f harmonic 120.355 108.560 # SOURCE5 9 1.2393
+ angle_coeff @angle:c2-cy-hc harmonic 46.979 112.800 # SOURCE5 10 0.5936
+ angle_coeff @angle:c3-c2-cy harmonic 64.260 117.990 # SOURCE5 10 1.8958
+ angle_coeff @angle:c-ce-h4 harmonic 46.659 118.080 # SOURCE5 8 2.4522
+ angle_coeff @angle:cf-cc-n harmonic 86.203 124.200 # SOURCE5 10 0.8706
+ angle_coeff @angle:cd-cc-i harmonic 60.056 124.280 # SOURCE5 14 1.7120
+ angle_coeff @angle:ce-cf-cl harmonic 71.390 121.940 # SOURCE5 20 1.2372
+ angle_coeff @angle:cl-c3-p5 harmonic 92.521 109.520 # SOURCE5 9 0.8307
+ angle_coeff @angle:c2-c3-no harmonic 83.742 107.190 # SOURCE5 9 0.5470
+ angle_coeff @angle:ce-nf-nf harmonic 87.949 113.170 # SOURCE5 15 1.6715
+ angle_coeff @angle:c1-c3-cx harmonic 66.544 112.350 # SOURCE5 11 0.3186
+ angle_coeff @angle:ce-c3-h2 harmonic 46.896 112.270 # SOURCE5 9 0.2011
+ angle_coeff @angle:na-cd-na harmonic 115.931 106.600 # SOURCE5 10 1.3968
+ angle_coeff @angle:cx-cx-n4 harmonic 113.255 60.300 # SOURCE5 10 0.1253
+ angle_coeff @angle:c1-cx-hc harmonic 48.408 114.860 # SOURCE5 6 0.1269
+ angle_coeff @angle:cg-ca-nb harmonic 87.852 116.870 # SOURCE5 10 0.6088
+ angle_coeff @angle:ce-c2-f harmonic 90.032 122.620 # SOURCE5 11 1.4117
+ angle_coeff @angle:cp-ca-cq harmonic 70.964 111.520 # SOURCE5 8 0.0849
+ angle_coeff @angle:cl-py-nf harmonic 67.181 109.160 # SOURCE5 79 0.9726
+ angle_coeff @angle:ca-c3-cy harmonic 65.233 112.320 # SOURCE5 7 0.8064
+ angle_coeff @angle:ch-cd-nd harmonic 85.036 123.030 # SOURCE5 7 0.2371
+ angle_coeff @angle:h1-cy-ss harmonic 41.667 111.560 # SOURCE5 6 1.1376
+ angle_coeff @angle:h5-cc-n2 harmonic 63.976 123.280 # SOURCE5 5 1.2554
+ angle_coeff @angle:cc-na-cy harmonic 64.047 126.730 # SOURCE5 13 0.8228
+ angle_coeff @angle:c-c3-no harmonic 83.428 106.990 # SOURCE5 8 1.0618
+ angle_coeff @angle:c3-py-c3 harmonic 46.116 105.720 # SOURCE5 10 2.4094
+ angle_coeff @angle:hx-c3-n3 harmonic 60.702 111.730 # SOURCE5 10 0.1463
+ angle_coeff @angle:cf-cf-nh harmonic 85.786 116.410 # SOURCE5 70 1.9262
+ angle_coeff @angle:c3-n3-py harmonic 81.527 118.270 # SOURCE5 8 1.5513
+ angle_coeff @angle:h5-c2-os harmonic 64.726 110.950 # SOURCE5 9 1.4177
+ angle_coeff @angle:cc-c3-ce harmonic 66.308 110.890 # SOURCE5 7 2.0183
+ angle_coeff @angle:n4-c3-p5 harmonic 104.054 106.090 # SOURCE5 10 1.7975
+ angle_coeff @angle:ne-cd-ss harmonic 79.536 126.000 # SOURCE5 6 1.6775
+ angle_coeff @angle:na-cd-ne harmonic 111.251 122.470 # SOURCE5 7 2.4448
+ angle_coeff @angle:cl-c3-h3 harmonic 48.652 107.660 # SOURCE5 10 0.1942
+ angle_coeff @angle:h5-c-s harmonic 44.037 123.510 # SOURCE5 6 0.5125
+ angle_coeff @angle:cf-ce-ss harmonic 63.673 120.950 # SOURCE5 15 1.8784
+ angle_coeff @angle:c3-c2-f harmonic 87.663 113.280 # SOURCE5 8 1.0861
+ angle_coeff @angle:h4-c2-oh harmonic 64.512 114.610 # SOURCE5 8 1.2250
+ angle_coeff @angle:ne-ce-nf harmonic 108.272 127.960 # SOURCE5 10 1.2321
+ angle_coeff @angle:cc-n-cd harmonic 67.143 121.050 # SOURCE5 7 0.3580
+ angle_coeff @angle:f-py-f harmonic 90.389 97.510 # SOURCE5 5 0.2281
+ angle_coeff @angle:n-cc-os harmonic 110.414 119.020 # SOURCE5 8 1.4066
+ angle_coeff @angle:cq-cp-nb harmonic 85.943 120.010 # SOURCE5 14 1.1266
+ angle_coeff @angle:c-c-s harmonic 64.027 121.310 # SOURCE5 8 0.9033
+ angle_coeff @angle:cf-ce-os harmonic 88.396 120.230 # SOURCE5 8 2.3122
+ angle_coeff @angle:br-ce-c2 harmonic 64.169 120.520 # SOURCE5 8 0.4148
+ angle_coeff @angle:cp-nb-na harmonic 87.511 118.110 # SOURCE5 5 0.5760
+ angle_coeff @angle:n-s6-oh harmonic 123.280 97.300 # SOURCE5 8 0.9381
+ angle_coeff @angle:cd-c3-h2 harmonic 47.679 110.470 # SOURCE5 12 1.1111
+ angle_coeff @angle:nb-ca-sy harmonic 81.256 115.730 # SOURCE5 6 0.4033
+ angle_coeff @angle:na-sy-o harmonic 122.952 105.300 # SOURCE5 5 1.0811
+ angle_coeff @angle:hx-cx-hx harmonic 37.969 115.770 # SOURCE5 9 0.0901
+ angle_coeff @angle:cd-cf-ne harmonic 86.147 122.390 # SOURCE5 7 1.4919
+ angle_coeff @angle:h5-c-oh harmonic 65.262 109.490 # SOURCE5 7 0.3600
+ angle_coeff @angle:cy-n-cy harmonic 71.371 94.550 # SOURCE5 5 0.6286
+ angle_coeff @angle:br-c3-no harmonic 81.143 106.960 # SOURCE5 6 2.2092
+ angle_coeff @angle:c2-ss-s4 harmonic 73.233 92.420 # SOURCE5 8 0.4009
+ angle_coeff @angle:c3-nh-o harmonic 85.477 117.530 # SOURCE5 7 1.0041
+ angle_coeff @angle:br-cc-ss harmonic 65.672 120.060 # SOURCE5 6 0.2609
+ angle_coeff @angle:c-ce-ss harmonic 64.495 113.230 # SOURCE5 6 1.9344
+ angle_coeff @angle:c3-n-n3 harmonic 82.135 117.560 # SOURCE5 6 2.4546
+ angle_coeff @angle:h5-ca-na harmonic 62.521 115.800 # SOURCE5 8 0.4738
+ angle_coeff @angle:n2-nh-oh harmonic 106.301 117.890 # SOURCE5 6 0.2008
+ angle_coeff @angle:c2-c3-p5 harmonic 80.813 112.220 # SOURCE5 6 0.6523
+ angle_coeff @angle:c3-cx-nh harmonic 82.121 116.580 # SOURCE5 7 1.1795
+ angle_coeff @angle:c2-cc-ss harmonic 62.687 127.480 # SOURCE5 6 0.3389
+ angle_coeff @angle:c-ca-na harmonic 84.333 117.810 # SOURCE5 7 2.2477
+ angle_coeff @angle:cl-c2-n2 harmonic 91.772 121.450 # SOURCE5 8 0.8251
+ angle_coeff @angle:n2-s4-ne harmonic 122.203 104.290 # SOURCE5 8 0.9503
+ angle_coeff @angle:nc-c-s harmonic 82.136 124.470 # SOURCE5 7 1.3793
+ angle_coeff @angle:o-sy-ss harmonic 85.092 107.590 # SOURCE5 7 2.0694
+ angle_coeff @angle:c2-ce-ss harmonic 62.956 123.860 # SOURCE5 5 1.0553
+ angle_coeff @angle:c3-cx-ca harmonic 64.734 117.010 # SOURCE5 6 1.1320
+ angle_coeff @angle:cc-cc-nf harmonic 87.342 121.680 # SOURCE5 7 1.9093
+ angle_coeff @angle:ca-nd-cd harmonic 73.420 104.240 # SOURCE5 8 0.2625
+ angle_coeff @angle:cc-n2-oh harmonic 89.258 113.250 # SOURCE5 7 1.6484
+ angle_coeff @angle:ca-os-sy harmonic 63.798 118.010 # SOURCE5 8 2.0392
+ angle_coeff @angle:hx-c3-p5 harmonic 54.750 107.590 # SOURCE5 7 1.8329
+ angle_coeff @angle:ca-ce-n harmonic 83.340 118.990 # SOURCE5 8 0.3821
+ angle_coeff @angle:h4-ce-sx harmonic 41.742 115.270 # SOURCE5 5 0.1053
+ angle_coeff @angle:c3-ce-ne harmonic 83.806 116.230 # SOURCE5 5 1.2988
+ angle_coeff @angle:c1-n1-ce harmonic 61.729 176.870 # SOURCE5 7 0.6686
+ angle_coeff @angle:c3-n2-cd harmonic 67.858 117.010 # SOURCE5 6 1.8279
+ angle_coeff @angle:cc-c3-h2 harmonic 47.679 110.470 # SOURCE5 12 1.1111
+ angle_coeff @angle:ca-ce-cg harmonic 67.208 116.470 # SOURCE5 5 1.0847
+ angle_coeff @angle:c2-cc-na harmonic 86.738 123.270 # SOURCE5 6 1.9888
+ angle_coeff @angle:ca-c3-s4 harmonic 63.907 109.520 # SOURCE5 7 1.3239
+ angle_coeff @angle:n2-cf-nf harmonic 111.801 120.690 # SOURCE5 6 1.4522
+ angle_coeff @angle:ce-cf-ss harmonic 63.673 120.950 # SOURCE5 15 1.8784
+ angle_coeff @angle:c3-cx-ss harmonic 62.514 114.160 # SOURCE5 7 0.1562
+ angle_coeff @angle:nh-ce-nh harmonic 108.620 119.710 # SOURCE5 6 0.4946
+ angle_coeff @angle:cd-c-ne harmonic 87.008 112.220 # SOURCE5 6 0.1806
+ angle_coeff @angle:na-c3-ss harmonic 82.873 103.150 # SOURCE5 8 0.3361
+ angle_coeff @angle:cf-cf-os harmonic 86.756 115.190 # SOURCE5 15 2.1777
+ angle_coeff @angle:cx-c3-h2 harmonic 46.468 114.010 # SOURCE5 8 0.8649
+ angle_coeff @angle:cv-ss-cy harmonic 79.244 82.620 # SOURCE5 8 0.2654
+ angle_coeff @angle:ss-cy-ss harmonic 68.296 95.040 # SOURCE5 6 0.9436
+ angle_coeff @angle:ce-cx-os harmonic 82.835 117.210 # SOURCE5 6 1.3466
+ angle_coeff @angle:nb-ca-ne harmonic 109.027 121.410 # SOURCE5 6 1.6965
+ angle_coeff @angle:br-ca-nb harmonic 81.701 116.350 # SOURCE5 5 0.4508
+ angle_coeff @angle:c3-nh-os harmonic 84.400 110.370 # SOURCE5 6 2.4123
+ angle_coeff @angle:c2-nh-p5 harmonic 81.068 125.900 # SOURCE5 6 1.8594
+ angle_coeff @angle:br-ca-cp harmonic 63.564 121.390 # SOURCE5 7 0.3403
+ angle_coeff @angle:cc-ce-cc harmonic 67.224 116.170 # SOURCE5 6 0.4089
+ angle_coeff @angle:c3-nh-s6 harmonic 63.928 116.490 # SOURCE5 6 0.5375
+ angle_coeff @angle:cx-c3-na harmonic 82.551 114.780 # SOURCE5 7 1.7481
+ angle_coeff @angle:ca-os-p3 harmonic 85.566 110.460 # SOURCE5 5 0.0025
+ angle_coeff @angle:ce-cf-sy harmonic 62.892 123.190 # SOURCE5 5 0.3760
+ angle_coeff @angle:ca-n2-n1 harmonic 92.483 118.480 # SOURCE5 5 0.1464
+ angle_coeff @angle:cd-cd-no harmonic 82.299 125.950 # SOURCE5 5 2.2787
+ angle_coeff @angle:na-n2-os harmonic 113.058 104.340 # SOURCE5 6 0.3185
+ angle_coeff @angle:ce-c3-f harmonic 88.332 110.310 # SOURCE5 6 0.9204
+ angle_coeff @angle:cx-cc-na harmonic 81.840 127.210 # SOURCE5 7 2.0873
+ angle_coeff @angle:n-n2-na harmonic 113.870 106.040 # SOURCE5 6 0.3975
+ angle_coeff @angle:c3-cf-cc harmonic 67.117 117.430 # SOURCE5 5 2.0116
+ angle_coeff @angle:ca-na-cy harmonic 63.636 128.060 # SOURCE5 7 0.2603
+ angle_coeff @angle:h1-c3-py harmonic 54.323 109.380 # SOURCE5 7 0.4767
+ angle_coeff @angle:cy-s6-cy harmonic 75.496 86.770 # SOURCE5 5 1.5405
+ angle_coeff @angle:ce-ce-s4 harmonic 63.624 119.120 # SOURCE5 6 0.0093
+ angle_coeff @angle:c3-p3-cy harmonic 45.442 103.850 # SOURCE5 6 0.6245
+ angle_coeff @angle:h2-cx-os harmonic 60.942 114.700 # SOURCE5 7 1.4166
+ angle_coeff @angle:c-c-ce harmonic 64.646 115.440 # SOURCE5 5 1.0373
+ angle_coeff @angle:ce-cy-h1 harmonic 46.242 115.490 # SOURCE5 5 0.2559
+ angle_coeff @angle:cx-c3-ss harmonic 64.879 105.420 # SOURCE5 7 0.4078
+ angle_coeff @angle:cg-ce-ss harmonic 63.731 118.190 # SOURCE5 5 1.0760
+ angle_coeff @angle:br-cy-cy harmonic 61.847 119.270 # SOURCE5 6 1.4624
+ angle_coeff @angle:c-cy-cl harmonic 71.094 112.180 # SOURCE5 5 2.4165
+ angle_coeff @angle:c-cx-n harmonic 81.704 120.510 # SOURCE5 7 1.7811
+ angle_coeff @angle:br-c3-f harmonic 82.493 109.620 # SOURCE5 7 0.6251
+ angle_coeff @angle:c3-n4-cy harmonic 63.514 112.130 # SOURCE5 5 0.7180
+ angle_coeff @angle:ce-cv-ss harmonic 61.912 130.090 # SOURCE5 7 2.1973
+ angle_coeff @angle:cc-cd-i harmonic 60.200 124.280 # SOURCE5 14 1.7120
+ angle_coeff @angle:c2-ss-ca harmonic 73.005 102.780 # SOURCE5 5 0.7426
+ angle_coeff @angle:c-cx-ce harmonic 64.969 116.840 # SOURCE5 7 1.2393
+ angle_coeff @angle:cy-nh-cy harmonic 71.537 93.310 # SOURCE5 6 0.3047
+ angle_coeff @angle:cx-c-h4 harmonic 46.665 115.380 # SOURCE5 7 0.1819
+ angle_coeff @angle:c-n4-c3 harmonic 63.969 108.760 # SOURCE5 7 1.5097
+ angle_coeff @angle:f-cy-py harmonic 99.595 113.190 # SOURCE5 8 0.9744
+ angle_coeff @angle:n2-c3-ss harmonic 80.436 109.390 # SOURCE5 5 1.4343
+ angle_coeff @angle:c3-ss-cf harmonic 71.418 101.280 # SOURCE5 6 2.4411
+ angle_coeff @angle:ce-cy-hc harmonic 46.374 114.840 # SOURCE5 5 0.4991
+ angle_coeff @angle:br-cc-nc harmonic 82.466 116.250 # SOURCE5 5 0.0824
+ angle_coeff @angle:h3-c3-n harmonic 61.280 109.880 # SOURCE5 6 0.7497
+ angle_coeff @angle:ca-ne-cd harmonic 67.557 123.670 # SOURCE5 5 2.0742
+ angle_coeff @angle:cx-n-cy harmonic 64.984 116.210 # SOURCE5 6 0.4758
+ angle_coeff @angle:cl-c3-s4 harmonic 71.477 111.990 # SOURCE5 6 1.5116
+ angle_coeff @angle:cp-cq-nb harmonic 85.943 120.010 # SOURCE5 14 1.1266
+ angle_coeff @angle:cc-cd-o harmonic 86.659 136.060 # SOURCE5 5 0.5251
+ angle_coeff @angle:hx-cy-hx harmonic 38.598 110.800 # SOURCE5 5 0.4155
+ angle_coeff @angle:cc-na-sy harmonic 61.877 125.170 # SOURCE5 5 1.1548
+ angle_coeff @angle:h1-cy-na harmonic 62.857 106.380 # SOURCE5 5 0.0918
+ angle_coeff @angle:h4-cf-sy harmonic 42.563 115.000 # SOURCE5 20 1.1588
+ angle_coeff @angle:c-p5-c3 harmonic 44.432 111.280 # SOURCE5 6 2.1227
+ angle_coeff @angle:ca-c-nc harmonic 84.546 117.030 # SOURCE5 5 0.2959
+ angle_coeff @angle:c3-os-sy harmonic 63.872 115.050 # SOURCE5 5 0.9975
+ angle_coeff @angle:cd-ne-sy harmonic 65.441 120.780 # SOURCE5 5 1.2762
+ angle_coeff @angle:cx-ca-nb harmonic 85.768 116.900 # SOURCE5 5 0.8439
+ angle_coeff @angle:nc-ss-ss harmonic 93.760 97.440 # SOURCE5 6 0.0880
+ angle_coeff @angle:hp-p5-os harmonic 45.642 103.080 # SOURCE5 5 0.8064
+ angle_coeff @angle:ca-n-oh harmonic 84.294 115.620 # SOURCE5 5 1.0474
+ angle_coeff @angle:c3-s6-ne harmonic 91.348 108.190 # SOURCE5 5 0.2914
+ angle_coeff @angle:c1-cx-h1 harmonic 48.407 114.800 # SOURCE5 5 0.4789
+ angle_coeff @angle:na-c3-oh harmonic 109.816 108.590 # SOURCE5 6 1.4542
+ angle_coeff @angle:n-nc-nd harmonic 109.773 119.880 # SOURCE5 5 0.1982
+ angle_coeff @angle:c3-na-nb harmonic 85.173 113.140 # SOURCE5 5 0.4557
+ angle_coeff @angle:ne-c-os harmonic 113.522 112.010 # SOURCE5 5 1.9012
+ angle_coeff @angle:br-ce-ce harmonic 64.975 115.220 # SOURCE5 6 0.2328
+ angle_coeff @angle:cc-c2-oh harmonic 91.119 115.180 # SOURCE5 6 0.1517
+ angle_coeff @angle:c1-cx-os harmonic 84.507 117.430 # SOURCE5 5 0.5408
+ angle_coeff @angle:nc-cc-os harmonic 109.642 121.720 # SOURCE5 5 2.3919
+ angle_coeff @angle:br-ce-cf harmonic 63.865 121.600 # SOURCE5 5 1.8246
+ angle_coeff @angle:cy-c3-f harmonic 87.269 111.480 # SOURCE5 5 0.6981
+ angle_coeff @angle:h5-ce-ne harmonic 62.727 113.650 # SOURCE5 5 0.5892
+ angle_coeff @angle:n3-py-n3 harmonic 78.976 104.560 # SOURCE5 5 0.5659
+ angle_coeff @angle:br-cc-ca harmonic 62.532 126.640 # SOURCE5 5 0.3204
+ angle_coeff @angle:f-c3-na harmonic 113.041 110.410 # SOURCE5 5 0.7067
+ angle_coeff @angle:cc-c3-s4 harmonic 63.350 112.000 # SOURCE5 5 0.1216
+ angle_coeff @angle:ce-cf-sx harmonic 64.738 112.970 # SOURCE5 5 1.7021
+ angle_coeff @angle:cc-cc-i harmonic 59.680 125.790 # SOURCE5 5 1.4784
+ angle_coeff @angle:c-cg-ch harmonic 58.652 176.690 # SOURCE5 5 0.2913
+ angle_coeff @angle:ce-c3-hx harmonic 47.212 110.880 # SOURCE5 5 0.3335
+ angle_coeff @angle:cd-na-cy harmonic 64.047 126.730 # SOURCE5 13 0.8228
+ angle_coeff @angle:br-c3-c2 harmonic 63.737 111.170 # SOURCE5 5 1.2445
+ angle_coeff @angle:ce-ce-cg harmonic 68.210 114.640 # SOURCE5 5 0.4759
+ angle_coeff @angle:cl-cd-nd harmonic 90.599 121.290 # SOURCE5 5 0.8123
+ angle_coeff @angle:n-ca-na harmonic 109.145 117.170 # SOURCE5 5 0.3934
+ angle_coeff @angle:cx-cd-nd harmonic 83.980 121.600 # SOURCE5 5 0.1341
+ angle_coeff @angle:cl-p5-os harmonic 69.550 104.530 # SOURCE5 5 0.1303
+ angle_coeff @angle:cx-ss-cy harmonic 73.867 91.640 # SOURCE5 5 0.0761
+ angle_coeff @angle:cc-cg-ch harmonic 59.342 177.060 # SOURCE5 5 0.7516
+ angle_coeff @angle:cc-sy-oh harmonic 92.772 104.120 # SOURCE5 5 0.3761
+ angle_coeff @angle:cq-ca-os harmonic 87.894 116.910 # SOURCE5 38 1.2997
+ angle_coeff @angle:ca-cd-ca harmonic 65.280 122.940 # SOURCE5 37 2.3284
+ angle_coeff @angle:f-py-nf harmonic 83.682 108.600 # SOURCE5 47 0.7739
+ angle_coeff @angle:ca-nh-cf harmonic 65.017 127.740 # SOURCE5 32 0.9569
+ angle_coeff @angle:cf-cx-cx harmonic 64.347 118.620 # SOURCE5 40 1.7472
+ angle_coeff @angle:py-nf-py harmonic 111.020 121.410 # SOURCE5 34 1.5196
+ angle_coeff @angle:c-cc-ss harmonic 62.961 121.970 # SOURCE5 29 2.1476
+ angle_coeff @angle:cc-na-cx harmonic 66.440 116.390 # SOURCE5 14 0.5535
+ angle_coeff @angle:c2-cf-cx harmonic 66.366 122.740 # SOURCE5 23 1.5745
+ angle_coeff @angle:ce-cd-os harmonic 87.197 123.070 # SOURCE5 15 1.3662
+ angle_coeff @angle:cd-cc-cx harmonic 66.301 124.150 # SOURCE5 10 1.8770
+ angle_coeff @angle:cf-n1-n1 harmonic 77.561 177.620 # SOURCE5 10 0.5740
+ angle_coeff @angle:cf-n-hn harmonic 48.071 113.830 # SOURCE5 11 1.3642
+ angle_coeff @angle:ce-ce-nf harmonic 86.585 120.790 # SOURCE5 9 1.8014
+ angle_coeff @angle:cf-no-o harmonic 86.024 118.220 # SOURCE5 11 0.7792
+ angle_coeff @angle:h4-cf-nh harmonic 62.318 115.580 # SOURCE5 10 0.8050
+ angle_coeff @angle:nf-c-s harmonic 82.148 124.230 # SOURCE5 9 1.7990
+ angle_coeff @angle:na-cd-sh harmonic 79.224 122.950 # SOURCE5 9 1.1542
+ angle_coeff @angle:cc-cy-hc harmonic 48.302 107.200 # SOURCE5 8 0.5300
+ angle_coeff @angle:cf-cc-na harmonic 85.967 124.930 # SOURCE5 9 0.9918
+ angle_coeff @angle:c-cf-h4 harmonic 46.659 118.080 # SOURCE5 8 2.4522
+ angle_coeff @angle:ce-cd-n harmonic 86.203 124.200 # SOURCE5 10 0.8706
+ angle_coeff @angle:cf-c3-h2 harmonic 46.902 112.270 # SOURCE5 9 0.2011
+ angle_coeff @angle:na-cc-na harmonic 115.931 106.600 # SOURCE5 10 1.3968
+ angle_coeff @angle:ch-ca-nb harmonic 87.852 116.870 # SOURCE5 10 0.6088
+ angle_coeff @angle:cf-c2-f harmonic 90.032 122.620 # SOURCE5 11 1.4117
+ angle_coeff @angle:cg-cc-nc harmonic 85.036 123.030 # SOURCE5 7 0.2371
+ angle_coeff @angle:h5-cd-n2 harmonic 63.978 123.280 # SOURCE5 5 1.2554
+ angle_coeff @angle:cd-c3-cf harmonic 66.313 110.890 # SOURCE5 7 2.0183
+ angle_coeff @angle:nf-cc-ss harmonic 79.536 126.000 # SOURCE5 6 1.6775
+ angle_coeff @angle:na-cc-nf harmonic 111.251 122.470 # SOURCE5 7 2.4448
+ angle_coeff @angle:nf-cf-ne harmonic 108.272 127.960 # SOURCE5 10 1.2321
+ angle_coeff @angle:n-cd-os harmonic 110.414 119.020 # SOURCE5 8 1.4066
+ angle_coeff @angle:ce-cf-os harmonic 88.396 120.230 # SOURCE5 8 2.3122
+ angle_coeff @angle:br-cf-c2 harmonic 64.169 120.520 # SOURCE5 8 0.4148
+ angle_coeff @angle:cq-nb-na harmonic 87.511 118.110 # SOURCE5 5 0.5760
+ angle_coeff @angle:cc-ce-nf harmonic 86.147 122.390 # SOURCE5 7 1.4919
+ angle_coeff @angle:cf-s4-ss harmonic 74.492 88.650 # SOURCE5 8 0.4156
+ angle_coeff @angle:br-cd-ss harmonic 65.672 120.060 # SOURCE5 6 0.2609
+ angle_coeff @angle:c-cf-ss harmonic 64.495 113.230 # SOURCE5 6 1.9344
+ angle_coeff @angle:c2-cd-ss harmonic 62.687 127.480 # SOURCE5 6 0.3389
+ angle_coeff @angle:n2-s4-nf harmonic 122.203 104.290 # SOURCE5 8 0.9503
+ angle_coeff @angle:nd-c-s harmonic 82.136 124.470 # SOURCE5 7 1.3793
+ angle_coeff @angle:c2-cf-ss harmonic 62.956 123.860 # SOURCE5 5 1.0553
+ angle_coeff @angle:cd-cd-ne harmonic 87.342 121.680 # SOURCE5 7 1.9093
+ angle_coeff @angle:ca-nc-cc harmonic 73.420 104.240 # SOURCE5 8 0.2625
+ angle_coeff @angle:cd-n2-oh harmonic 89.258 113.250 # SOURCE5 7 1.6484
+ angle_coeff @angle:ca-cf-n harmonic 83.340 118.990 # SOURCE5 8 0.3821
+ angle_coeff @angle:h4-cf-sx harmonic 41.742 115.270 # SOURCE5 5 0.1053
+ angle_coeff @angle:c3-cf-nf harmonic 83.812 116.230 # SOURCE5 5 1.2988
+ angle_coeff @angle:c1-n1-cf harmonic 61.729 176.870 # SOURCE5 7 0.6686
+ angle_coeff @angle:c3-n2-cc harmonic 67.858 117.010 # SOURCE5 6 1.8279
+ angle_coeff @angle:ca-cf-ch harmonic 67.208 116.470 # SOURCE5 5 1.0847
+ angle_coeff @angle:c2-cd-na harmonic 86.738 123.270 # SOURCE5 6 1.9888
+ angle_coeff @angle:n2-ce-ne harmonic 111.801 120.690 # SOURCE5 6 1.4522
+ angle_coeff @angle:nh-cf-nh harmonic 108.620 119.710 # SOURCE5 6 0.4946
+ angle_coeff @angle:cc-c-nf harmonic 87.008 112.220 # SOURCE5 6 0.1806
+ angle_coeff @angle:cf-cx-os harmonic 82.835 117.210 # SOURCE5 6 1.3466
+ angle_coeff @angle:nb-ca-nf harmonic 109.027 121.410 # SOURCE5 6 1.6965
+ angle_coeff @angle:br-ca-cq harmonic 63.564 121.390 # SOURCE5 7 0.3403
+ angle_coeff @angle:cd-cf-cd harmonic 67.224 116.170 # SOURCE5 6 0.4089
+ angle_coeff @angle:cf-ce-sy harmonic 62.892 123.190 # SOURCE5 5 0.3760
+ angle_coeff @angle:cc-cc-no harmonic 82.299 125.950 # SOURCE5 5 2.2787
+ angle_coeff @angle:cf-c3-f harmonic 88.340 110.310 # SOURCE5 6 0.9204
+ angle_coeff @angle:cx-cd-na harmonic 81.840 127.210 # SOURCE5 7 2.0873
+ angle_coeff @angle:c3-ce-cd harmonic 67.111 117.430 # SOURCE5 5 2.0116
+ angle_coeff @angle:cf-cf-s4 harmonic 63.624 119.120 # SOURCE5 6 0.0093
+ angle_coeff @angle:c-c-cf harmonic 64.646 115.440 # SOURCE5 5 1.0373
+ angle_coeff @angle:cf-cy-h1 harmonic 46.242 115.490 # SOURCE5 5 0.2559
+ angle_coeff @angle:ch-cf-ss harmonic 63.731 118.190 # SOURCE5 5 1.0760
+ angle_coeff @angle:cf-cv-ss harmonic 61.912 130.090 # SOURCE5 7 2.1973
+ angle_coeff @angle:c-cx-cf harmonic 64.969 116.840 # SOURCE5 7 1.2393
+ angle_coeff @angle:c3-ss-ce harmonic 71.418 101.280 # SOURCE5 6 2.4411
+ angle_coeff @angle:cf-cy-hc harmonic 46.374 114.840 # SOURCE5 5 0.4991
+ angle_coeff @angle:br-cd-nd harmonic 82.466 116.250 # SOURCE5 5 0.0824
+ angle_coeff @angle:ca-nf-cc harmonic 67.557 123.670 # SOURCE5 5 2.0742
+ angle_coeff @angle:cd-cc-o harmonic 86.659 136.060 # SOURCE5 5 0.5251
+ angle_coeff @angle:cd-na-sy harmonic 61.877 125.170 # SOURCE5 5 1.1548
+ angle_coeff @angle:ca-c-nd harmonic 84.546 117.030 # SOURCE5 5 0.2959
+ angle_coeff @angle:cc-nf-sy harmonic 65.441 120.780 # SOURCE5 5 1.2762
+ angle_coeff @angle:nd-ss-ss harmonic 93.760 97.440 # SOURCE5 6 0.0880
+ angle_coeff @angle:c3-s6-nf harmonic 91.348 108.190 # SOURCE5 5 0.2914
+ angle_coeff @angle:n-nd-nc harmonic 109.773 119.880 # SOURCE5 5 0.1982
+ angle_coeff @angle:nf-c-os harmonic 113.522 112.010 # SOURCE5 5 1.9012
+ angle_coeff @angle:br-cf-cf harmonic 64.975 115.220 # SOURCE5 6 0.2328
+ angle_coeff @angle:cd-c2-oh harmonic 91.119 115.180 # SOURCE5 6 0.1517
+ angle_coeff @angle:nd-cd-os harmonic 109.642 121.720 # SOURCE5 5 2.3919
+ angle_coeff @angle:br-cf-ce harmonic 63.865 121.600 # SOURCE5 5 1.8246
+ angle_coeff @angle:h5-cf-nf harmonic 62.727 113.650 # SOURCE5 5 0.5892
+ angle_coeff @angle:br-cd-ca harmonic 62.532 126.640 # SOURCE5 5 0.3204
+ angle_coeff @angle:cd-c3-s4 harmonic 63.350 112.000 # SOURCE5 5 0.1216
+ angle_coeff @angle:cf-ce-sx harmonic 64.738 112.970 # SOURCE5 5 1.7021
+ angle_coeff @angle:cd-cd-i harmonic 59.818 125.790 # SOURCE5 5 1.4784
+ angle_coeff @angle:c-ch-cg harmonic 58.652 176.690 # SOURCE5 5 0.2913
+ angle_coeff @angle:cf-c3-hx harmonic 47.217 110.880 # SOURCE5 5 0.3335
+ angle_coeff @angle:cf-cf-ch harmonic 68.210 114.640 # SOURCE5 5 0.4759
+ angle_coeff @angle:cl-cc-nc harmonic 90.599 121.290 # SOURCE5 5 0.8123
+ angle_coeff @angle:cx-cc-nc harmonic 83.980 121.600 # SOURCE5 5 0.1341
+ angle_coeff @angle:cd-ch-cg harmonic 59.342 177.060 # SOURCE5 5 0.7516
+ angle_coeff @angle:cd-sy-oh harmonic 92.772 104.120 # SOURCE5 5 0.3761
+ } # (end of angle_coeffs)
+
+ write_once("Data Angles By Type") {
+ @angle:hw-ow-hw @atom:hw @atom:ow @atom:hw
+ @angle:hw-hw-ow @atom:hw @atom:hw @atom:ow
+ @angle:br-c1-br @atom:br @atom:c1 @atom:br
+ @angle:br-c1-c1 @atom:br @atom:c1 @atom:c1
+ @angle:c1-c1-c1 @atom:c1 @atom:c1 @atom:c1
+ @angle:c1-c1-c2 @atom:c1 @atom:c1 @atom:c2
+ @angle:c1-c1-c3 @atom:c1 @atom:c1 @atom:c3
+ @angle:c1-c1-ca @atom:c1 @atom:c1 @atom:ca
+ @angle:c1-c1-cl @atom:c1 @atom:c1 @atom:cl
+ @angle:c1-c1-f @atom:c1 @atom:c1 @atom:f
+ @angle:c1-c1-ha @atom:c1 @atom:c1 @atom:ha
+ @angle:c1-c1-hc @atom:c1 @atom:c1 @atom:hc
+ @angle:c1-c1-i @atom:c1 @atom:c1 @atom:i
+ @angle:c1-c1-n1 @atom:c1 @atom:c1 @atom:n1
+ @angle:c1-c1-n2 @atom:c1 @atom:c1 @atom:n2
+ @angle:c1-c1-n3 @atom:c1 @atom:c1 @atom:n3
+ @angle:c1-c1-n4 @atom:c1 @atom:c1 @atom:n4
+ @angle:c1-c1-n @atom:c1 @atom:c1 @atom:n
+ @angle:c1-c1-na @atom:c1 @atom:c1 @atom:na
+ @angle:c1-c1-nh @atom:c1 @atom:c1 @atom:nh
+ @angle:c1-c1-no @atom:c1 @atom:c1 @atom:no
+ @angle:c1-c1-o @atom:c1 @atom:c1 @atom:o
+ @angle:c1-c1-oh @atom:c1 @atom:c1 @atom:oh
+ @angle:c1-c1-os @atom:c1 @atom:c1 @atom:os
+ @angle:c1-c1-p2 @atom:c1 @atom:c1 @atom:p2
+ @angle:c1-c1-p3 @atom:c1 @atom:c1 @atom:p3
+ @angle:c1-c1-p4 @atom:c1 @atom:c1 @atom:p4
+ @angle:c1-c1-p5 @atom:c1 @atom:c1 @atom:p5
+ @angle:c1-c1-s4 @atom:c1 @atom:c1 @atom:s4
+ @angle:c1-c1-s6 @atom:c1 @atom:c1 @atom:s6
+ @angle:c1-c1-s @atom:c1 @atom:c1 @atom:s
+ @angle:c1-c1-sh @atom:c1 @atom:c1 @atom:sh
+ @angle:c1-c1-ss @atom:c1 @atom:c1 @atom:ss
+ @angle:c2-c1-c2 @atom:c2 @atom:c1 @atom:c2
+ @angle:c2-c1-ce @atom:c2 @atom:c1 @atom:ce
+ @angle:c2-c1-n1 @atom:c2 @atom:c1 @atom:n1
+ @angle:c2-c1-o @atom:c2 @atom:c1 @atom:o
+ @angle:c2-c1-s2 @atom:c2 @atom:c1 @atom:s2
+ @angle:c3-c1-c3 @atom:c3 @atom:c1 @atom:c3
+ @angle:c3-c1-cg @atom:c3 @atom:c1 @atom:cg
+ @angle:c3-c1-n1 @atom:c3 @atom:c1 @atom:n1
+ @angle:ca-c1-ca @atom:ca @atom:c1 @atom:ca
+ @angle:c-c1-c1 @atom:c @atom:c1 @atom:c1
+ @angle:cg-c1-ha @atom:cg @atom:c1 @atom:ha
+ @angle:ch-c1-ha @atom:ch @atom:c1 @atom:ha
+ @angle:cl-c1-cl @atom:cl @atom:c1 @atom:cl
+ @angle:f-c1-f @atom:f @atom:c1 @atom:f
+ @angle:i-c1-i @atom:i @atom:c1 @atom:i
+ @angle:n1-c1-n1 @atom:n1 @atom:c1 @atom:n1
+ @angle:n1-c1-n3 @atom:n1 @atom:c1 @atom:n3
+ @angle:n1-c1-nh @atom:n1 @atom:c1 @atom:nh
+ @angle:n1-c1-os @atom:n1 @atom:c1 @atom:os
+ @angle:n1-c1-p3 @atom:n1 @atom:c1 @atom:p3
+ @angle:n1-c1-ss @atom:n1 @atom:c1 @atom:ss
+ @angle:n2-c1-n2 @atom:n2 @atom:c1 @atom:n2
+ @angle:n2-c1-o @atom:n2 @atom:c1 @atom:o
+ @angle:n2-c1-s @atom:n2 @atom:c1 @atom:s
+ @angle:n3-c1-n3 @atom:n3 @atom:c1 @atom:n3
+ @angle:n4-c1-n4 @atom:n4 @atom:c1 @atom:n4
+ @angle:na-c1-na @atom:na @atom:c1 @atom:na
+ @angle:ne-c1-o @atom:ne @atom:c1 @atom:o
+ @angle:ne-c1-s @atom:ne @atom:c1 @atom:s
+ @angle:nf-c1-o @atom:nf @atom:c1 @atom:o
+ @angle:nh-c1-nh @atom:nh @atom:c1 @atom:nh
+ @angle:n-c1-n @atom:n @atom:c1 @atom:n
+ @angle:no-c1-no @atom:no @atom:c1 @atom:no
+ @angle:oh-c1-oh @atom:oh @atom:c1 @atom:oh
+ @angle:o-c1-o @atom:o @atom:c1 @atom:o
+ @angle:os-c1-os @atom:os @atom:c1 @atom:os
+ @angle:p2-c1-p2 @atom:p2 @atom:c1 @atom:p2
+ @angle:p3-c1-p3 @atom:p3 @atom:c1 @atom:p3
+ @angle:p4-c1-p4 @atom:p4 @atom:c1 @atom:p4
+ @angle:p5-c1-p5 @atom:p5 @atom:c1 @atom:p5
+ @angle:s2-c1-s2 @atom:s2 @atom:c1 @atom:s2
+ @angle:s4-c1-s4 @atom:s4 @atom:c1 @atom:s4
+ @angle:s6-c1-s6 @atom:s6 @atom:c1 @atom:s6
+ @angle:sh-c1-sh @atom:sh @atom:c1 @atom:sh
+ @angle:s-c1-s @atom:s @atom:c1 @atom:s
+ @angle:ss-c1-ss @atom:ss @atom:c1 @atom:ss
+ @angle:br-c2-br @atom:br @atom:c2 @atom:br
+ @angle:br-c2-c2 @atom:br @atom:c2 @atom:c2
+ @angle:br-c2-c3 @atom:br @atom:c2 @atom:c3
+ @angle:br-c2-ce @atom:br @atom:c2 @atom:ce
+ @angle:br-c2-h4 @atom:br @atom:c2 @atom:h4
+ @angle:br-c2-ha @atom:br @atom:c2 @atom:ha
+ @angle:c1-c2-c1 @atom:c1 @atom:c2 @atom:c1
+ @angle:c1-c2-c2 @atom:c1 @atom:c2 @atom:c2
+ @angle:c1-c2-c3 @atom:c1 @atom:c2 @atom:c3
+ @angle:c1-c2-f @atom:c1 @atom:c2 @atom:f
+ @angle:c1-c2-ha @atom:c1 @atom:c2 @atom:ha
+ @angle:c2-c2-c2 @atom:c2 @atom:c2 @atom:c2
+ @angle:c2-c2-c3 @atom:c2 @atom:c2 @atom:c3
+ @angle:c2-c2-ca @atom:c2 @atom:c2 @atom:ca
+ @angle:c2-c2-cc @atom:c2 @atom:c2 @atom:cc
+ @angle:c2-c2-cd @atom:c2 @atom:c2 @atom:cd
+ @angle:c2-c2-cl @atom:c2 @atom:c2 @atom:cl
+ @angle:c2-c2-cx @atom:c2 @atom:c2 @atom:cx
+ @angle:c2-c2-cy @atom:c2 @atom:c2 @atom:cy
+ @angle:c2-c2-f @atom:c2 @atom:c2 @atom:f
+ @angle:c2-c2-h4 @atom:c2 @atom:c2 @atom:h4
+ @angle:c2-c2-ha @atom:c2 @atom:c2 @atom:ha
+ @angle:c2-c2-hc @atom:c2 @atom:c2 @atom:hc
+ @angle:c2-c2-hx @atom:c2 @atom:c2 @atom:hx
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+ @angle:c1-c3-cx @atom:c1 @atom:c3 @atom:cx
+ @angle:ce-c3-h2 @atom:ce @atom:c3 @atom:h2
+ @angle:na-cd-na @atom:na @atom:cd @atom:na
+ @angle:cx-cx-n4 @atom:cx @atom:cx @atom:n4
+ @angle:c1-cx-hc @atom:c1 @atom:cx @atom:hc
+ @angle:cg-ca-nb @atom:cg @atom:ca @atom:nb
+ @angle:ce-c2-f @atom:ce @atom:c2 @atom:f
+ @angle:cp-ca-cq @atom:cp @atom:ca @atom:cq
+ @angle:cl-py-nf @atom:cl @atom:py @atom:nf
+ @angle:ca-c3-cy @atom:ca @atom:c3 @atom:cy
+ @angle:ch-cd-nd @atom:ch @atom:cd @atom:nd
+ @angle:h1-cy-ss @atom:h1 @atom:cy @atom:ss
+ @angle:h5-cc-n2 @atom:h5 @atom:cc @atom:n2
+ @angle:cc-na-cy @atom:cc @atom:na @atom:cy
+ @angle:c-c3-no @atom:c @atom:c3 @atom:no
+ @angle:c3-py-c3 @atom:c3 @atom:py @atom:c3
+ @angle:hx-c3-n3 @atom:hx @atom:c3 @atom:n3
+ @angle:cf-cf-nh @atom:cf @atom:cf @atom:nh
+ @angle:c3-n3-py @atom:c3 @atom:n3 @atom:py
+ @angle:h5-c2-os @atom:h5 @atom:c2 @atom:os
+ @angle:cc-c3-ce @atom:cc @atom:c3 @atom:ce
+ @angle:n4-c3-p5 @atom:n4 @atom:c3 @atom:p5
+ @angle:ne-cd-ss @atom:ne @atom:cd @atom:ss
+ @angle:na-cd-ne @atom:na @atom:cd @atom:ne
+ @angle:cl-c3-h3 @atom:cl @atom:c3 @atom:h3
+ @angle:h5-c-s @atom:h5 @atom:c @atom:s
+ @angle:cf-ce-ss @atom:cf @atom:ce @atom:ss
+ @angle:c3-c2-f @atom:c3 @atom:c2 @atom:f
+ @angle:h4-c2-oh @atom:h4 @atom:c2 @atom:oh
+ @angle:ne-ce-nf @atom:ne @atom:ce @atom:nf
+ @angle:cc-n-cd @atom:cc @atom:n @atom:cd
+ @angle:f-py-f @atom:f @atom:py @atom:f
+ @angle:n-cc-os @atom:n @atom:cc @atom:os
+ @angle:cq-cp-nb @atom:cq @atom:cp @atom:nb
+ @angle:c-c-s @atom:c @atom:c @atom:s
+ @angle:cf-ce-os @atom:cf @atom:ce @atom:os
+ @angle:br-ce-c2 @atom:br @atom:ce @atom:c2
+ @angle:cp-nb-na @atom:cp @atom:nb @atom:na
+ @angle:n-s6-oh @atom:n @atom:s6 @atom:oh
+ @angle:cd-c3-h2 @atom:cd @atom:c3 @atom:h2
+ @angle:nb-ca-sy @atom:nb @atom:ca @atom:sy
+ @angle:na-sy-o @atom:na @atom:sy @atom:o
+ @angle:hx-cx-hx @atom:hx @atom:cx @atom:hx
+ @angle:cd-cf-ne @atom:cd @atom:cf @atom:ne
+ @angle:h5-c-oh @atom:h5 @atom:c @atom:oh
+ @angle:cy-n-cy @atom:cy @atom:n @atom:cy
+ @angle:br-c3-no @atom:br @atom:c3 @atom:no
+ @angle:c2-ss-s4 @atom:c2 @atom:ss @atom:s4
+ @angle:c3-nh-o @atom:c3 @atom:nh @atom:o
+ @angle:br-cc-ss @atom:br @atom:cc @atom:ss
+ @angle:c-ce-ss @atom:c @atom:ce @atom:ss
+ @angle:c3-n-n3 @atom:c3 @atom:n @atom:n3
+ @angle:h5-ca-na @atom:h5 @atom:ca @atom:na
+ @angle:n2-nh-oh @atom:n2 @atom:nh @atom:oh
+ @angle:c2-c3-p5 @atom:c2 @atom:c3 @atom:p5
+ @angle:c3-cx-nh @atom:c3 @atom:cx @atom:nh
+ @angle:c2-cc-ss @atom:c2 @atom:cc @atom:ss
+ @angle:c-ca-na @atom:c @atom:ca @atom:na
+ @angle:cl-c2-n2 @atom:cl @atom:c2 @atom:n2
+ @angle:n2-s4-ne @atom:n2 @atom:s4 @atom:ne
+ @angle:nc-c-s @atom:nc @atom:c @atom:s
+ @angle:o-sy-ss @atom:o @atom:sy @atom:ss
+ @angle:c2-ce-ss @atom:c2 @atom:ce @atom:ss
+ @angle:c3-cx-ca @atom:c3 @atom:cx @atom:ca
+ @angle:cc-cc-nf @atom:cc @atom:cc @atom:nf
+ @angle:ca-nd-cd @atom:ca @atom:nd @atom:cd
+ @angle:cc-n2-oh @atom:cc @atom:n2 @atom:oh
+ @angle:ca-os-sy @atom:ca @atom:os @atom:sy
+ @angle:hx-c3-p5 @atom:hx @atom:c3 @atom:p5
+ @angle:ca-ce-n @atom:ca @atom:ce @atom:n
+ @angle:h4-ce-sx @atom:h4 @atom:ce @atom:sx
+ @angle:c3-ce-ne @atom:c3 @atom:ce @atom:ne
+ @angle:c1-n1-ce @atom:c1 @atom:n1 @atom:ce
+ @angle:c3-n2-cd @atom:c3 @atom:n2 @atom:cd
+ @angle:cc-c3-h2 @atom:cc @atom:c3 @atom:h2
+ @angle:ca-ce-cg @atom:ca @atom:ce @atom:cg
+ @angle:c2-cc-na @atom:c2 @atom:cc @atom:na
+ @angle:ca-c3-s4 @atom:ca @atom:c3 @atom:s4
+ @angle:n2-cf-nf @atom:n2 @atom:cf @atom:nf
+ @angle:ce-cf-ss @atom:ce @atom:cf @atom:ss
+ @angle:c3-cx-ss @atom:c3 @atom:cx @atom:ss
+ @angle:nh-ce-nh @atom:nh @atom:ce @atom:nh
+ @angle:cd-c-ne @atom:cd @atom:c @atom:ne
+ @angle:na-c3-ss @atom:na @atom:c3 @atom:ss
+ @angle:cf-cf-os @atom:cf @atom:cf @atom:os
+ @angle:cx-c3-h2 @atom:cx @atom:c3 @atom:h2
+ @angle:cv-ss-cy @atom:cv @atom:ss @atom:cy
+ @angle:ss-cy-ss @atom:ss @atom:cy @atom:ss
+ @angle:ce-cx-os @atom:ce @atom:cx @atom:os
+ @angle:nb-ca-ne @atom:nb @atom:ca @atom:ne
+ @angle:br-ca-nb @atom:br @atom:ca @atom:nb
+ @angle:c3-nh-os @atom:c3 @atom:nh @atom:os
+ @angle:c2-nh-p5 @atom:c2 @atom:nh @atom:p5
+ @angle:br-ca-cp @atom:br @atom:ca @atom:cp
+ @angle:cc-ce-cc @atom:cc @atom:ce @atom:cc
+ @angle:c3-nh-s6 @atom:c3 @atom:nh @atom:s6
+ @angle:cx-c3-na @atom:cx @atom:c3 @atom:na
+ @angle:ca-os-p3 @atom:ca @atom:os @atom:p3
+ @angle:ce-cf-sy @atom:ce @atom:cf @atom:sy
+ @angle:ca-n2-n1 @atom:ca @atom:n2 @atom:n1
+ @angle:cd-cd-no @atom:cd @atom:cd @atom:no
+ @angle:na-n2-os @atom:na @atom:n2 @atom:os
+ @angle:ce-c3-f @atom:ce @atom:c3 @atom:f
+ @angle:cx-cc-na @atom:cx @atom:cc @atom:na
+ @angle:n-n2-na @atom:n @atom:n2 @atom:na
+ @angle:c3-cf-cc @atom:c3 @atom:cf @atom:cc
+ @angle:ca-na-cy @atom:ca @atom:na @atom:cy
+ @angle:h1-c3-py @atom:h1 @atom:c3 @atom:py
+ @angle:cy-s6-cy @atom:cy @atom:s6 @atom:cy
+ @angle:ce-ce-s4 @atom:ce @atom:ce @atom:s4
+ @angle:c3-p3-cy @atom:c3 @atom:p3 @atom:cy
+ @angle:h2-cx-os @atom:h2 @atom:cx @atom:os
+ @angle:c-c-ce @atom:c @atom:c @atom:ce
+ @angle:ce-cy-h1 @atom:ce @atom:cy @atom:h1
+ @angle:cx-c3-ss @atom:cx @atom:c3 @atom:ss
+ @angle:cg-ce-ss @atom:cg @atom:ce @atom:ss
+ @angle:br-cy-cy @atom:br @atom:cy @atom:cy
+ @angle:c-cy-cl @atom:c @atom:cy @atom:cl
+ @angle:c-cx-n @atom:c @atom:cx @atom:n
+ @angle:br-c3-f @atom:br @atom:c3 @atom:f
+ @angle:c3-n4-cy @atom:c3 @atom:n4 @atom:cy
+ @angle:ce-cv-ss @atom:ce @atom:cv @atom:ss
+ @angle:cc-cd-i @atom:cc @atom:cd @atom:i
+ @angle:c2-ss-ca @atom:c2 @atom:ss @atom:ca
+ @angle:c-cx-ce @atom:c @atom:cx @atom:ce
+ @angle:cy-nh-cy @atom:cy @atom:nh @atom:cy
+ @angle:cx-c-h4 @atom:cx @atom:c @atom:h4
+ @angle:c-n4-c3 @atom:c @atom:n4 @atom:c3
+ @angle:f-cy-py @atom:f @atom:cy @atom:py
+ @angle:n2-c3-ss @atom:n2 @atom:c3 @atom:ss
+ @angle:c3-ss-cf @atom:c3 @atom:ss @atom:cf
+ @angle:ce-cy-hc @atom:ce @atom:cy @atom:hc
+ @angle:br-cc-nc @atom:br @atom:cc @atom:nc
+ @angle:h3-c3-n @atom:h3 @atom:c3 @atom:n
+ @angle:ca-ne-cd @atom:ca @atom:ne @atom:cd
+ @angle:cx-n-cy @atom:cx @atom:n @atom:cy
+ @angle:cl-c3-s4 @atom:cl @atom:c3 @atom:s4
+ @angle:cp-cq-nb @atom:cp @atom:cq @atom:nb
+ @angle:cc-cd-o @atom:cc @atom:cd @atom:o
+ @angle:hx-cy-hx @atom:hx @atom:cy @atom:hx
+ @angle:cc-na-sy @atom:cc @atom:na @atom:sy
+ @angle:h1-cy-na @atom:h1 @atom:cy @atom:na
+ @angle:h4-cf-sy @atom:h4 @atom:cf @atom:sy
+ @angle:c-p5-c3 @atom:c @atom:p5 @atom:c3
+ @angle:ca-c-nc @atom:ca @atom:c @atom:nc
+ @angle:c3-os-sy @atom:c3 @atom:os @atom:sy
+ @angle:cd-ne-sy @atom:cd @atom:ne @atom:sy
+ @angle:cx-ca-nb @atom:cx @atom:ca @atom:nb
+ @angle:nc-ss-ss @atom:nc @atom:ss @atom:ss
+ @angle:hp-p5-os @atom:hp @atom:p5 @atom:os
+ @angle:ca-n-oh @atom:ca @atom:n @atom:oh
+ @angle:c3-s6-ne @atom:c3 @atom:s6 @atom:ne
+ @angle:c1-cx-h1 @atom:c1 @atom:cx @atom:h1
+ @angle:na-c3-oh @atom:na @atom:c3 @atom:oh
+ @angle:n-nc-nd @atom:n @atom:nc @atom:nd
+ @angle:c3-na-nb @atom:c3 @atom:na @atom:nb
+ @angle:ne-c-os @atom:ne @atom:c @atom:os
+ @angle:br-ce-ce @atom:br @atom:ce @atom:ce
+ @angle:cc-c2-oh @atom:cc @atom:c2 @atom:oh
+ @angle:c1-cx-os @atom:c1 @atom:cx @atom:os
+ @angle:nc-cc-os @atom:nc @atom:cc @atom:os
+ @angle:br-ce-cf @atom:br @atom:ce @atom:cf
+ @angle:cy-c3-f @atom:cy @atom:c3 @atom:f
+ @angle:h5-ce-ne @atom:h5 @atom:ce @atom:ne
+ @angle:n3-py-n3 @atom:n3 @atom:py @atom:n3
+ @angle:br-cc-ca @atom:br @atom:cc @atom:ca
+ @angle:f-c3-na @atom:f @atom:c3 @atom:na
+ @angle:cc-c3-s4 @atom:cc @atom:c3 @atom:s4
+ @angle:ce-cf-sx @atom:ce @atom:cf @atom:sx
+ @angle:cc-cc-i @atom:cc @atom:cc @atom:i
+ @angle:c-cg-ch @atom:c @atom:cg @atom:ch
+ @angle:ce-c3-hx @atom:ce @atom:c3 @atom:hx
+ @angle:cd-na-cy @atom:cd @atom:na @atom:cy
+ @angle:br-c3-c2 @atom:br @atom:c3 @atom:c2
+ @angle:ce-ce-cg @atom:ce @atom:ce @atom:cg
+ @angle:cl-cd-nd @atom:cl @atom:cd @atom:nd
+ @angle:n-ca-na @atom:n @atom:ca @atom:na
+ @angle:cx-cd-nd @atom:cx @atom:cd @atom:nd
+ @angle:cl-p5-os @atom:cl @atom:p5 @atom:os
+ @angle:cx-ss-cy @atom:cx @atom:ss @atom:cy
+ @angle:cc-cg-ch @atom:cc @atom:cg @atom:ch
+ @angle:cc-sy-oh @atom:cc @atom:sy @atom:oh
+ @angle:cq-ca-os @atom:cq @atom:ca @atom:os
+ @angle:ca-cd-ca @atom:ca @atom:cd @atom:ca
+ @angle:f-py-nf @atom:f @atom:py @atom:nf
+ @angle:ca-nh-cf @atom:ca @atom:nh @atom:cf
+ @angle:cf-cx-cx @atom:cf @atom:cx @atom:cx
+ @angle:py-nf-py @atom:py @atom:nf @atom:py
+ @angle:c-cc-ss @atom:c @atom:cc @atom:ss
+ @angle:cc-na-cx @atom:cc @atom:na @atom:cx
+ @angle:c2-cf-cx @atom:c2 @atom:cf @atom:cx
+ @angle:ce-cd-os @atom:ce @atom:cd @atom:os
+ @angle:cd-cc-cx @atom:cd @atom:cc @atom:cx
+ @angle:cf-n1-n1 @atom:cf @atom:n1 @atom:n1
+ @angle:cf-n-hn @atom:cf @atom:n @atom:hn
+ @angle:ce-ce-nf @atom:ce @atom:ce @atom:nf
+ @angle:cf-no-o @atom:cf @atom:no @atom:o
+ @angle:h4-cf-nh @atom:h4 @atom:cf @atom:nh
+ @angle:nf-c-s @atom:nf @atom:c @atom:s
+ @angle:na-cd-sh @atom:na @atom:cd @atom:sh
+ @angle:cc-cy-hc @atom:cc @atom:cy @atom:hc
+ @angle:cf-cc-na @atom:cf @atom:cc @atom:na
+ @angle:c-cf-h4 @atom:c @atom:cf @atom:h4
+ @angle:ce-cd-n @atom:ce @atom:cd @atom:n
+ @angle:cf-c3-h2 @atom:cf @atom:c3 @atom:h2
+ @angle:na-cc-na @atom:na @atom:cc @atom:na
+ @angle:ch-ca-nb @atom:ch @atom:ca @atom:nb
+ @angle:cf-c2-f @atom:cf @atom:c2 @atom:f
+ @angle:cg-cc-nc @atom:cg @atom:cc @atom:nc
+ @angle:h5-cd-n2 @atom:h5 @atom:cd @atom:n2
+ @angle:cd-c3-cf @atom:cd @atom:c3 @atom:cf
+ @angle:nf-cc-ss @atom:nf @atom:cc @atom:ss
+ @angle:na-cc-nf @atom:na @atom:cc @atom:nf
+ @angle:nf-cf-ne @atom:nf @atom:cf @atom:ne
+ @angle:n-cd-os @atom:n @atom:cd @atom:os
+ @angle:ce-cf-os @atom:ce @atom:cf @atom:os
+ @angle:br-cf-c2 @atom:br @atom:cf @atom:c2
+ @angle:cq-nb-na @atom:cq @atom:nb @atom:na
+ @angle:cc-ce-nf @atom:cc @atom:ce @atom:nf
+ @angle:cf-s4-ss @atom:cf @atom:s4 @atom:ss
+ @angle:br-cd-ss @atom:br @atom:cd @atom:ss
+ @angle:c-cf-ss @atom:c @atom:cf @atom:ss
+ @angle:c2-cd-ss @atom:c2 @atom:cd @atom:ss
+ @angle:n2-s4-nf @atom:n2 @atom:s4 @atom:nf
+ @angle:nd-c-s @atom:nd @atom:c @atom:s
+ @angle:c2-cf-ss @atom:c2 @atom:cf @atom:ss
+ @angle:cd-cd-ne @atom:cd @atom:cd @atom:ne
+ @angle:ca-nc-cc @atom:ca @atom:nc @atom:cc
+ @angle:cd-n2-oh @atom:cd @atom:n2 @atom:oh
+ @angle:ca-cf-n @atom:ca @atom:cf @atom:n
+ @angle:h4-cf-sx @atom:h4 @atom:cf @atom:sx
+ @angle:c3-cf-nf @atom:c3 @atom:cf @atom:nf
+ @angle:c1-n1-cf @atom:c1 @atom:n1 @atom:cf
+ @angle:c3-n2-cc @atom:c3 @atom:n2 @atom:cc
+ @angle:ca-cf-ch @atom:ca @atom:cf @atom:ch
+ @angle:c2-cd-na @atom:c2 @atom:cd @atom:na
+ @angle:n2-ce-ne @atom:n2 @atom:ce @atom:ne
+ @angle:nh-cf-nh @atom:nh @atom:cf @atom:nh
+ @angle:cc-c-nf @atom:cc @atom:c @atom:nf
+ @angle:cf-cx-os @atom:cf @atom:cx @atom:os
+ @angle:nb-ca-nf @atom:nb @atom:ca @atom:nf
+ @angle:br-ca-cq @atom:br @atom:ca @atom:cq
+ @angle:cd-cf-cd @atom:cd @atom:cf @atom:cd
+ @angle:cf-ce-sy @atom:cf @atom:ce @atom:sy
+ @angle:cc-cc-no @atom:cc @atom:cc @atom:no
+ @angle:cf-c3-f @atom:cf @atom:c3 @atom:f
+ @angle:cx-cd-na @atom:cx @atom:cd @atom:na
+ @angle:c3-ce-cd @atom:c3 @atom:ce @atom:cd
+ @angle:cf-cf-s4 @atom:cf @atom:cf @atom:s4
+ @angle:c-c-cf @atom:c @atom:c @atom:cf
+ @angle:cf-cy-h1 @atom:cf @atom:cy @atom:h1
+ @angle:ch-cf-ss @atom:ch @atom:cf @atom:ss
+ @angle:cf-cv-ss @atom:cf @atom:cv @atom:ss
+ @angle:c-cx-cf @atom:c @atom:cx @atom:cf
+ @angle:c3-ss-ce @atom:c3 @atom:ss @atom:ce
+ @angle:cf-cy-hc @atom:cf @atom:cy @atom:hc
+ @angle:br-cd-nd @atom:br @atom:cd @atom:nd
+ @angle:ca-nf-cc @atom:ca @atom:nf @atom:cc
+ @angle:cd-cc-o @atom:cd @atom:cc @atom:o
+ @angle:cd-na-sy @atom:cd @atom:na @atom:sy
+ @angle:ca-c-nd @atom:ca @atom:c @atom:nd
+ @angle:cc-nf-sy @atom:cc @atom:nf @atom:sy
+ @angle:nd-ss-ss @atom:nd @atom:ss @atom:ss
+ @angle:c3-s6-nf @atom:c3 @atom:s6 @atom:nf
+ @angle:n-nd-nc @atom:n @atom:nd @atom:nc
+ @angle:nf-c-os @atom:nf @atom:c @atom:os
+ @angle:br-cf-cf @atom:br @atom:cf @atom:cf
+ @angle:cd-c2-oh @atom:cd @atom:c2 @atom:oh
+ @angle:nd-cd-os @atom:nd @atom:cd @atom:os
+ @angle:br-cf-ce @atom:br @atom:cf @atom:ce
+ @angle:h5-cf-nf @atom:h5 @atom:cf @atom:nf
+ @angle:br-cd-ca @atom:br @atom:cd @atom:ca
+ @angle:cd-c3-s4 @atom:cd @atom:c3 @atom:s4
+ @angle:cf-ce-sx @atom:cf @atom:ce @atom:sx
+ @angle:cd-cd-i @atom:cd @atom:cd @atom:i
+ @angle:c-ch-cg @atom:c @atom:ch @atom:cg
+ @angle:cf-c3-hx @atom:cf @atom:c3 @atom:hx
+ @angle:cf-cf-ch @atom:cf @atom:cf @atom:ch
+ @angle:cl-cc-nc @atom:cl @atom:cc @atom:nc
+ @angle:cx-cc-nc @atom:cx @atom:cc @atom:nc
+ @angle:cd-ch-cg @atom:cd @atom:ch @atom:cg
+ @angle:cd-sy-oh @atom:cd @atom:sy @atom:oh
+ } # (end of Angles By Type)
+
+ write_once("In Settings") {
+ dihedral_coeff @dihedral:X-c-c-X fourier 1 0.3 2 180.0
+ dihedral_coeff @dihedral:X-c-c1-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c-cg-X fourier 1 0.0 2 180.0 # same as X-c-c1-X
+ dihedral_coeff @dihedral:X-c-ch-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c-c2-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6
+ dihedral_coeff @dihedral:X-c-cu-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6
+ dihedral_coeff @dihedral:X-c-cv-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6
+ dihedral_coeff @dihedral:X-c-ce-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6
+ dihedral_coeff @dihedral:X-c-cf-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6
+ dihedral_coeff @dihedral:X-c-c3-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230
+ dihedral_coeff @dihedral:X-c-cx-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230
+ dihedral_coeff @dihedral:X-c-cy-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230
+ dihedral_coeff @dihedral:X-c-ca-X fourier 1 1.0 2 180.0 # optimized by Junmei Wang, Jan-2013
+ dihedral_coeff @dihedral:X-c-cc-X fourier 1 2.875 2 180.0 # statistic value
+ dihedral_coeff @dihedral:X-c-cd-X fourier 1 2.875 2 180.0 # statistic value
+ dihedral_coeff @dihedral:X-c-n-X fourier 1 2.5 2 180.0 # AA,NMA (no c-n3, c-n4, c-nh)
+ dihedral_coeff @dihedral:X-c-n2-X fourier 1 4.15 2 180.0 # double bond, same as X-c2-n2-X
+ dihedral_coeff @dihedral:X-c-nc-X fourier 1 4.0 2 180.0 # same as X-C-NC-X
+ dihedral_coeff @dihedral:X-c-nd-X fourier 1 4.0 2 180.0 # same as X-C-NC-X
+ dihedral_coeff @dihedral:X-c-ne-X fourier 1 0.2 2 180.0 # single bond
+ dihedral_coeff @dihedral:X-c-nf-X fourier 1 0.2 2 180.0 # single bond
+ dihedral_coeff @dihedral:X-c-na-X fourier 2 1.45 2 180.0 0.35 4 180.0
+ dihedral_coeff @dihedral:X-c-no-X fourier 1 0.45 2 180.0
+ dihedral_coeff @dihedral:X-c-oh-X fourier 1 2.3 2 180.0 # Junmei et al, 1999
+ dihedral_coeff @dihedral:X-c-os-X fourier 1 2.7 2 180.0 # Junmei et al, 1999
+ dihedral_coeff @dihedral:X-c-p2-X fourier 1 6.65 2 180.0 # double bond, same as X-c2-p2-X
+ dihedral_coeff @dihedral:X-c-pc-X fourier 1 2.0 2 180.0 # estimated
+ dihedral_coeff @dihedral:X-c-pd-X fourier 1 2.0 2 180.0 # estimated
+ dihedral_coeff @dihedral:X-c-pe-X fourier 1 0.0 2 180.0 # single bond
+ dihedral_coeff @dihedral:X-c-pf-X fourier 1 0.0 2 180.0 # single bond
+ dihedral_coeff @dihedral:X-c-p3-X fourier 1 1.55 2 180.0
+ dihedral_coeff @dihedral:X-c-p4-X fourier 1 1.35 2 180.0
+ dihedral_coeff @dihedral:X-c-px-X fourier 1 1.35 2 180.0
+ dihedral_coeff @dihedral:X-c-p5-X fourier 1 1.0 2 0.0
+ dihedral_coeff @dihedral:X-c-py-X fourier 1 1.0 2 0.0
+ dihedral_coeff @dihedral:X-c-sh-X fourier 1 2.25 2 180.0
+ dihedral_coeff @dihedral:X-c-ss-X fourier 1 3.1 2 180.0
+ dihedral_coeff @dihedral:X-c-s4-X fourier 1 0.2 2 180.0
+ dihedral_coeff @dihedral:X-c-sx-X fourier 1 0.2 2 180.0
+ dihedral_coeff @dihedral:X-c-s6-X fourier 1 0.5 2 0.0
+ dihedral_coeff @dihedral:X-c-sy-X fourier 1 0.5 2 0.0
+ dihedral_coeff @dihedral:X-c1-c1-X fourier 1 0.0 2 180.0 # for both triple and single bonds
+ dihedral_coeff @dihedral:X-c1-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds
+ dihedral_coeff @dihedral:X-c1-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds
+ dihedral_coeff @dihedral:X-cg-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds
+ dihedral_coeff @dihedral:X-ch-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds
+ dihedral_coeff @dihedral:X-cg-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds
+ dihedral_coeff @dihedral:X-c1-c2-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-c3-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-ca-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-cc-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-cd-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-ce-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-cf-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-cu-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-cv-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-cx-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-cy-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-n-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-n2-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-n3-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-n4-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-na-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-nb-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-nc-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-nd-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-ne-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-nf-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-nh-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-no-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-oh-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-os-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-p2-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-pb-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-pc-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-pd-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-pe-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-pf-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-p3-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-p4-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-px-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-p5-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-py-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-s2-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-sh-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-ss-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-s4-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-sx-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-s6-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c1-sy-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-c2-c2-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6
+ dihedral_coeff @dihedral:X-c2-ce-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6
+ dihedral_coeff @dihedral:X-c2-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6
+ dihedral_coeff @dihedral:X-ce-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6
+ dihedral_coeff @dihedral:X-ce-ce-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99
+ dihedral_coeff @dihedral:X-cf-cf-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99
+ dihedral_coeff @dihedral:X-cc-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94
+ dihedral_coeff @dihedral:X-cc-cc-X fourier 1 4.0 2 180.0 # statistic value of parm94
+ dihedral_coeff @dihedral:X-cd-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94
+ dihedral_coeff @dihedral:X-c2-c3-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-c2-ca-X fourier 1 0.7 2 180.0 # optimized by Junmei Wang, March 2013
+ dihedral_coeff @dihedral:X-c2-n-X fourier 1 0.65 2 180.0
+ dihedral_coeff @dihedral:X-c2-n2-X fourier 1 4.15 2 180.0 # double bond, parm99
+ dihedral_coeff @dihedral:X-c2-ne-X fourier 1 4.15 2 180.0 # double bond, parm99
+ dihedral_coeff @dihedral:X-c2-nf-X fourier 1 4.15 2 180.0 # double bond, parm99
+ dihedral_coeff @dihedral:X-ce-ne-X fourier 1 0.8 2 180.0 # single bond
+ dihedral_coeff @dihedral:X-cf-nf-X fourier 1 0.8 2 180.0 # single bond
+ dihedral_coeff @dihedral:X-c2-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94
+ dihedral_coeff @dihedral:X-c2-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94
+ dihedral_coeff @dihedral:X-cc-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94
+ dihedral_coeff @dihedral:X-cd-nc-X fourier 1 4.75 2 180.0 # statistiv value from parm94
+ dihedral_coeff @dihedral:X-cc-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94
+ dihedral_coeff @dihedral:X-cd-nd-X fourier 1 4.75 2 180.0 # statistiv value from parm94
+ dihedral_coeff @dihedral:X-c2-n3-X fourier 1 0.3 2 180.0 # intrpol.
+ dihedral_coeff @dihedral:X-c2-n4-X fourier 1 0.0 3 180.0 # intrpol.
+ dihedral_coeff @dihedral:X-c2-na-X fourier 1 0.625 2 180.0
+ dihedral_coeff @dihedral:X-cc-na-X fourier 1 1.7 2 180.0 # statistic value from parm94
+ dihedral_coeff @dihedral:X-cd-na-X fourier 1 1.7 2 180.0 # statistic value from parm94
+ dihedral_coeff @dihedral:X-c2-nh-X fourier 1 0.675 2 180.0
+ dihedral_coeff @dihedral:X-c2-no-X fourier 1 0.75 2 180.0
+ dihedral_coeff @dihedral:X-c2-oh-X fourier 1 1.05 2 180.0 # parm99
+ dihedral_coeff @dihedral:X-c2-os-X fourier 1 1.05 2 180.0 # parm99
+ dihedral_coeff @dihedral:X-c2-p2-X fourier 1 6.65 2 180.0 # double bond
+ dihedral_coeff @dihedral:X-c2-pe-X fourier 1 6.65 2 180.0 # double bond
+ dihedral_coeff @dihedral:X-c2-pf-X fourier 1 6.65 2 180.0 # double bond
+ dihedral_coeff @dihedral:X-ce-pf-X fourier 1 6.65 2 180.0 # double bond
+ dihedral_coeff @dihedral:X-ce-pe-X fourier 1 0.95 2 180.0 # single bond
+ dihedral_coeff @dihedral:X-cf-pf-X fourier 1 0.95 2 180.0 # single bond
+ dihedral_coeff @dihedral:X-c2-pc-X fourier 1 4.75 2 180.0 # estimated
+ dihedral_coeff @dihedral:X-c2-pd-X fourier 1 4.75 2 180.0 # estimated
+ dihedral_coeff @dihedral:X-cc-pc-X fourier 1 4.75 2 180.0 # estimated
+ dihedral_coeff @dihedral:X-cc-pd-X fourier 1 4.75 2 180.0 # estimated
+ dihedral_coeff @dihedral:X-cd-pc-X fourier 1 4.75 2 180.0 # estimated
+ dihedral_coeff @dihedral:X-cd-pd-X fourier 1 4.75 2 180.0 # estimated
+ dihedral_coeff @dihedral:X-c2-p3-X fourier 1 0.45 2 180.0
+ dihedral_coeff @dihedral:X-c2-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!!
+ dihedral_coeff @dihedral:X-ce-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!!
+ dihedral_coeff @dihedral:X-cf-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!!
+ dihedral_coeff @dihedral:X-c2-px-X fourier 1 0.325 2 0.0
+ dihedral_coeff @dihedral:X-ce-px-X fourier 1 0.325 2 0.0
+ dihedral_coeff @dihedral:X-cf-px-X fourier 1 0.325 2 0.0
+ dihedral_coeff @dihedral:X-c2-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!!
+ dihedral_coeff @dihedral:X-ce-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!!
+ dihedral_coeff @dihedral:X-cf-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!!
+ dihedral_coeff @dihedral:X-c2-py-X fourier 1 1.43333333333 2 180.0
+ dihedral_coeff @dihedral:X-ce-py-X fourier 1 1.43333333333 2 180.0
+ dihedral_coeff @dihedral:X-cf-py-X fourier 1 1.43333333333 2 180.0
+ dihedral_coeff @dihedral:X-c2-sh-X fourier 1 0.5 2 180.0
+ dihedral_coeff @dihedral:X-c2-ss-X fourier 1 1.1 2 180.0
+ dihedral_coeff @dihedral:X-c2-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!!
+ dihedral_coeff @dihedral:X-ce-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!!
+ dihedral_coeff @dihedral:X-cf-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!!
+ dihedral_coeff @dihedral:X-c2-sx-X fourier 1 0.6 2 0.0
+ dihedral_coeff @dihedral:X-ce-sx-X fourier 1 0.6 2 0.0
+ dihedral_coeff @dihedral:X-cf-sx-X fourier 1 0.6 2 0.0
+ dihedral_coeff @dihedral:X-c2-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!!
+ dihedral_coeff @dihedral:X-ce-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!!
+ dihedral_coeff @dihedral:X-cf-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!!
+ dihedral_coeff @dihedral:X-c2-sy-X fourier 1 1.26666666667 2 180.0
+ dihedral_coeff @dihedral:X-ce-sy-X fourier 1 1.26666666667 2 180.0
+ dihedral_coeff @dihedral:X-cf-sy-X fourier 1 1.26666666667 2 180.0
+ dihedral_coeff @dihedral:X-c3-c3-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-cx-cx-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X
+ dihedral_coeff @dihedral:X-cy-cy-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X
+ dihedral_coeff @dihedral:X-c3-ca-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-c3-n-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-cx-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X
+ dihedral_coeff @dihedral:X-cy-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X
+ dihedral_coeff @dihedral:X-c3-n2-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-c3-ne-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-c3-nf-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-c3-n3-X fourier 1 0.3 3 0.0 # Junmei et al, 1999
+ dihedral_coeff @dihedral:X-c3-n4-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-c3-na-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-c3-nh-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-c3-no-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-c3-oh-X fourier 1 0.166666666667 3 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-c3-os-X fourier 1 0.383333333333 3 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-c3-p2-X fourier 1 0.266666666667 2 180.0
+ dihedral_coeff @dihedral:X-c3-pe-X fourier 1 0.266666666667 2 180.0
+ dihedral_coeff @dihedral:X-c3-pf-X fourier 1 0.266666666667 2 180.0
+ dihedral_coeff @dihedral:X-c3-p3-X fourier 1 0.133333333333 3 0.0
+ dihedral_coeff @dihedral:X-c3-p4-X fourier 1 0.133333333333 3 0.0
+ dihedral_coeff @dihedral:X-c3-px-X fourier 1 0.133333333333 3 0.0
+ dihedral_coeff @dihedral:X-c3-p5-X fourier 1 0.0222222222222 3 0.0
+ dihedral_coeff @dihedral:X-c3-py-X fourier 1 0.0222222222222 3 0.0
+ dihedral_coeff @dihedral:X-c3-sh-X fourier 1 0.25 3 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-c3-ss-X fourier 1 0.333333333333 3 0.0 # JCC,7,(1986),230
+ dihedral_coeff @dihedral:X-c3-s4-X fourier 1 0.2 3 0.0
+ dihedral_coeff @dihedral:X-c3-sx-X fourier 1 0.2 3 0.0
+ dihedral_coeff @dihedral:X-c3-s6-X fourier 1 0.144444444444 3 0.0
+ dihedral_coeff @dihedral:X-c3-sy-X fourier 1 0.144444444444 3 0.0
+ dihedral_coeff @dihedral:X-c3-cc-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X
+ dihedral_coeff @dihedral:X-c3-cd-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X
+ dihedral_coeff @dihedral:X-ca-ca-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6
+ dihedral_coeff @dihedral:X-ca-cp-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6
+ dihedral_coeff @dihedral:X-ca-cq-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6
+ dihedral_coeff @dihedral:X-cp-cp-X fourier 1 1.0 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-cq-cq-X fourier 1 1.0 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-ca-n-X fourier 1 0.45 2 180.0
+ dihedral_coeff @dihedral:X-ca-n2-X fourier 1 0.0 3 180.0
+ dihedral_coeff @dihedral:X-ca-ne-X fourier 1 0.0 3 180.0
+ dihedral_coeff @dihedral:X-ca-nf-X fourier 1 0.0 3 180.0
+ dihedral_coeff @dihedral:X-ca-n4-X fourier 1 1.75 2 0.0
+ dihedral_coeff @dihedral:X-ca-na-X fourier 1 0.3 2 180.0
+ dihedral_coeff @dihedral:X-ca-nb-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X
+ dihedral_coeff @dihedral:X-ca-nc-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X
+ dihedral_coeff @dihedral:X-ca-nd-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X
+ dihedral_coeff @dihedral:X-ca-nh-X fourier 1 1.05 2 180.0
+ dihedral_coeff @dihedral:X-cc-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X
+ dihedral_coeff @dihedral:X-cd-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X
+ dihedral_coeff @dihedral:X-ca-no-X fourier 1 0.6 2 180.0
+ dihedral_coeff @dihedral:X-ca-oh-X fourier 1 0.9 2 180.0 # Junmei et al, 99
+ dihedral_coeff @dihedral:X-ca-os-X fourier 1 0.9 2 180.0 # same as X-ca-oh-X
+ dihedral_coeff @dihedral:X-ca-p2-X fourier 1 0.6 2 180.0
+ dihedral_coeff @dihedral:X-ca-pe-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X
+ dihedral_coeff @dihedral:X-ca-pf-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X
+ dihedral_coeff @dihedral:X-ca-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol
+ dihedral_coeff @dihedral:X-ca-pd-X fourier 1 4.8 2 180.0 # estimated, intrpol
+ dihedral_coeff @dihedral:X-ca-p3-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-ca-p4-X fourier 1 0.525 2 180.0
+ dihedral_coeff @dihedral:X-ca-px-X fourier 1 0.525 2 180.0 # estimated, same as X-ca-p4-X
+ dihedral_coeff @dihedral:X-ca-p5-X fourier 1 1.46666666667 2 180.0
+ dihedral_coeff @dihedral:X-ca-py-X fourier 1 1.46666666667 2 180.0 # estimated, same as X-ca-p5-X
+ dihedral_coeff @dihedral:X-ca-sh-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-ca-ss-X fourier 1 0.4 2 180.0
+ dihedral_coeff @dihedral:X-ca-s4-X fourier 1 0.3 2 0.0
+ dihedral_coeff @dihedral:X-ca-sx-X fourier 1 0.3 2 0.0 # estimated, same as X-ca-s4-X
+ dihedral_coeff @dihedral:X-ca-s6-X fourier 1 1.3 2 180.0
+ dihedral_coeff @dihedral:X-ca-sy-X fourier 1 1.3 2 180.0 # estimated, same as X-ca-s6-X
+ dihedral_coeff @dihedral:X-n-cc-X fourier 1 1.65 2 180.0 # statistic value from parm94
+ dihedral_coeff @dihedral:X-n-cd-X fourier 1 1.65 2 180.0 # statistic value from parm94
+ dihedral_coeff @dihedral:X-n-n-X fourier 1 1.15 2 0.0
+ dihedral_coeff @dihedral:X-n-n2-X fourier 1 0.4 2 0.0
+ dihedral_coeff @dihedral:X-n-ne-X fourier 1 0.4 2 0.0
+ dihedral_coeff @dihedral:X-n-nf-X fourier 1 0.4 2 0.0
+ dihedral_coeff @dihedral:X-n-n3-X fourier 1 1.075 2 0.0
+ dihedral_coeff @dihedral:X-n-n4-X fourier 1 0.95 2 0.0
+ dihedral_coeff @dihedral:X-n-na-X fourier 1 0.7 2 0.0
+ dihedral_coeff @dihedral:X-n-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-n-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-n-nh-X fourier 1 1.1 2 0.0
+ dihedral_coeff @dihedral:X-n-no-X fourier 1 1.375 2 180.0
+ dihedral_coeff @dihedral:X-n-oh-X fourier 1 1.5 2 0.0
+ dihedral_coeff @dihedral:X-n-os-X fourier 1 1.1 2 0.0
+ dihedral_coeff @dihedral:X-n-p2-X fourier 1 1.0 2 180.0
+ dihedral_coeff @dihedral:X-n-pe-X fourier 1 1.0 2 180.0
+ dihedral_coeff @dihedral:X-n-pf-X fourier 1 1.0 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-n-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-n-pd-X fourier 1 4.8 2 180.0
+ dihedral_coeff @dihedral:X-n-p3-X fourier 1 2.25 2 0.0
+ dihedral_coeff @dihedral:X-n-p4-X fourier 1 0.325 2 0.0
+ dihedral_coeff @dihedral:X-n-px-X fourier 1 0.325 2 0.0
+ dihedral_coeff @dihedral:X-n-p5-X fourier 1 2.2 2 180.0
+ dihedral_coeff @dihedral:X-n-py-X fourier 1 2.2 2 180.0
+ dihedral_coeff @dihedral:X-n-sh-X fourier 1 1.1 2 0.0
+ dihedral_coeff @dihedral:X-n-ss-X fourier 1 1.5 2 0.0
+ dihedral_coeff @dihedral:X-n-s4-X fourier 1 1.5 3 0.0
+ dihedral_coeff @dihedral:X-n-sx-X fourier 1 1.5 3 0.0
+ dihedral_coeff @dihedral:X-n-s6-X fourier 1 1.1 2 180.0
+ dihedral_coeff @dihedral:X-n-sy-X fourier 1 1.1 2 180.0
+ dihedral_coeff @dihedral:X-n1-c2-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-c3-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-ca-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-cc-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-cd-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-ce-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-cf-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-cu-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-cv-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-cx-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-cy-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-n-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-n1-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-n2-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-n3-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-n4-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-na-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-nb-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-nc-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-nd-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-ne-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-nf-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-nh-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-no-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-oh-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-os-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-p2-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-pb-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-pc-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-pd-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-pe-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-pf-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-p3-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-p4-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-px-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-p5-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-py-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-s2-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-sh-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-ss-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-s4-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-sx-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-s6-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n1-sy-X fourier 1 0.0 2 180.0
+ dihedral_coeff @dihedral:X-n2-n2-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond
+ dihedral_coeff @dihedral:X-n2-ne-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond
+ dihedral_coeff @dihedral:X-n2-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond
+ dihedral_coeff @dihedral:X-ne-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond
+ dihedral_coeff @dihedral:X-ne-ne-X fourier 1 1.2 2 180.0 # single bond, intrpol
+ dihedral_coeff @dihedral:X-nf-nf-X fourier 1 1.2 2 180.0 # single bond, intrpol
+ dihedral_coeff @dihedral:X-nc-nc-X fourier 1 4.0 2 180.0 # estimated, intrpol
+ dihedral_coeff @dihedral:X-nd-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol
+ dihedral_coeff @dihedral:X-nc-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol
+ dihedral_coeff @dihedral:X-n2-nc-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X
+ dihedral_coeff @dihedral:X-n2-nd-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X
+ dihedral_coeff @dihedral:X-n2-n3-X fourier 1 6.1 2 180.0
+ dihedral_coeff @dihedral:X-ne-n3-X fourier 1 6.1 2 180.0
+ dihedral_coeff @dihedral:X-nf-n3-X fourier 1 6.1 2 180.0
+ dihedral_coeff @dihedral:X-n2-n4-X fourier 1 8.0 2 180.0
+ dihedral_coeff @dihedral:X-ne-n4-X fourier 1 8.0 2 180.0
+ dihedral_coeff @dihedral:X-nf-n4-X fourier 1 8.0 2 180.0
+ dihedral_coeff @dihedral:X-n2-na-X fourier 1 1.7 2 180.0
+ dihedral_coeff @dihedral:X-ne-na-X fourier 1 1.7 2 180.0
+ dihedral_coeff @dihedral:X-nf-na-X fourier 1 1.7 2 180.0
+ dihedral_coeff @dihedral:X-na-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-na-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-n2-nh-X fourier 1 2.8 2 180.0
+ dihedral_coeff @dihedral:X-ne-nh-X fourier 1 2.8 2 180.0
+ dihedral_coeff @dihedral:X-nf-nh-X fourier 1 2.8 2 180.0
+ dihedral_coeff @dihedral:X-n2-no-X fourier 1 0.75 2 180.0
+ dihedral_coeff @dihedral:X-ne-no-X fourier 1 0.75 2 180.0
+ dihedral_coeff @dihedral:X-nf-no-X fourier 1 0.75 2 180.0
+ dihedral_coeff @dihedral:X-n2-oh-X fourier 1 3.2 2 180.0
+ dihedral_coeff @dihedral:X-ne-oh-X fourier 1 3.2 2 180.0
+ dihedral_coeff @dihedral:X-nf-oh-X fourier 1 3.2 2 180.0
+ dihedral_coeff @dihedral:X-n2-os-X fourier 1 3.0 2 180.0
+ dihedral_coeff @dihedral:X-ne-os-X fourier 1 3.0 2 180.0
+ dihedral_coeff @dihedral:X-nf-os-X fourier 1 3.0 2 180.0
+ dihedral_coeff @dihedral:X-nc-os-X fourier 1 4.8 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-nc-ss-X fourier 1 4.8 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-n2-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-n2-pe-X fourier 1 5.4 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-n2-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-ne-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-n2-pc-X fourier 1 5.4 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-n2-pd-X fourier 1 5.4 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-nc-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-nd-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-nc-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-nd-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-nd-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-nc-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-ne-pe-X fourier 1 0.6 1 0.0 # single bond
+ dihedral_coeff @dihedral:X-nf-pf-X fourier 1 0.6 1 0.0 # single bond
+ dihedral_coeff @dihedral:X-n2-p3-X fourier 1 2.1 2 180.0
+ dihedral_coeff @dihedral:X-n2-p4-X fourier 1 6.65 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-ne-p4-X fourier 1 6.65 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-nf-p4-X fourier 1 6.65 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-n2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-ne-p5-X fourier 1 1.0 3 180.0
+ dihedral_coeff @dihedral:X-nf-p5-X fourier 1 1.0 3 180.0
+ dihedral_coeff @dihedral:X-ne-px-X fourier 1 1.0 3 180.0
+ dihedral_coeff @dihedral:X-nf-px-X fourier 1 1.0 3 180.0
+ dihedral_coeff @dihedral:X-n2-sh-X fourier 1 2.1 2 180.0
+ dihedral_coeff @dihedral:X-ne-sh-X fourier 1 2.1 2 180.0
+ dihedral_coeff @dihedral:X-nf-sh-X fourier 1 2.1 2 180.0
+ dihedral_coeff @dihedral:X-n2-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0
+ dihedral_coeff @dihedral:X-ne-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0
+ dihedral_coeff @dihedral:X-nf-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0
+ dihedral_coeff @dihedral:X-n2-s4-X fourier 1 6.65 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-ne-sx-X fourier 1 1.5 3 180.0
+ dihedral_coeff @dihedral:X-nf-sx-X fourier 1 1.5 3 180.0
+ dihedral_coeff @dihedral:X-n2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-ne-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0
+ dihedral_coeff @dihedral:X-nf-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0
+ dihedral_coeff @dihedral:X-n3-n3-X fourier 1 2.25 2 0.0
+ dihedral_coeff @dihedral:X-n3-n4-X fourier 1 0.25 3 0.0
+ dihedral_coeff @dihedral:X-n3-na-X fourier 1 1.6 2 0.0
+ dihedral_coeff @dihedral:X-n3-nh-X fourier 1 1.9 2 0.0
+ dihedral_coeff @dihedral:X-n3-no-X fourier 1 4.0 2 180.0
+ dihedral_coeff @dihedral:X-n3-oh-X fourier 1 2.2 2 0.0
+ dihedral_coeff @dihedral:X-n3-os-X fourier 1 1.8 2 0.0
+ dihedral_coeff @dihedral:X-n3-p2-X fourier 1 3.2 2 180.0
+ dihedral_coeff @dihedral:X-n3-pe-X fourier 1 3.2 2 180.0
+ dihedral_coeff @dihedral:X-n3-pf-X fourier 1 3.2 2 180.0
+ dihedral_coeff @dihedral:X-n3-p3-X fourier 1 2.35 2 0.0
+ dihedral_coeff @dihedral:X-n3-p4-X fourier 1 2.1 2 180.0
+ dihedral_coeff @dihedral:X-n3-px-X fourier 1 2.1 2 180.0
+ dihedral_coeff @dihedral:X-n3-p5-X fourier 1 3.0 2 180.0
+ dihedral_coeff @dihedral:X-n3-py-X fourier 1 3.0 2 180.0
+ dihedral_coeff @dihedral:X-n3-sh-X fourier 1 3.1 2 0.0
+ dihedral_coeff @dihedral:X-n3-ss-X fourier 1 2.6 2 0.0
+ dihedral_coeff @dihedral:X-n3-s4-X fourier 1 3.75 2 0.0
+ dihedral_coeff @dihedral:X-n3-sx-X fourier 1 3.75 2 0.0
+ dihedral_coeff @dihedral:X-n3-s6-X fourier 1 3.13333333333 2 0.0
+ dihedral_coeff @dihedral:X-n3-sy-X fourier 1 3.13333333333 2 0.0
+ dihedral_coeff @dihedral:X-n4-n4-X fourier 1 0.188888888889 3 0.0
+ dihedral_coeff @dihedral:X-n4-na-X fourier 1 0.233333333333 3 0.0
+ dihedral_coeff @dihedral:X-n4-nh-X fourier 1 0.183333333333 3 0.0
+ dihedral_coeff @dihedral:X-n4-no-X fourier 1 0.0833333333333 3 180.0
+ dihedral_coeff @dihedral:X-n4-oh-X fourier 1 0.333333333333 3 0.0
+ dihedral_coeff @dihedral:X-n4-os-X fourier 1 0.566666666667 3 0.0
+ dihedral_coeff @dihedral:X-n4-p2-X fourier 1 0.166666666667 3 180.0
+ dihedral_coeff @dihedral:X-n4-pe-X fourier 1 0.166666666667 3 180.0
+ dihedral_coeff @dihedral:X-n4-pf-X fourier 1 0.166666666667 3 180.0
+ dihedral_coeff @dihedral:X-n4-p3-X fourier 1 0.15 3 0.0
+ dihedral_coeff @dihedral:X-n4-p4-X fourier 1 0.05 3 0.0
+ dihedral_coeff @dihedral:X-n4-px-X fourier 1 0.05 3 0.0
+ dihedral_coeff @dihedral:X-n4-p5-X fourier 1 0.0888888888889 3 0.0
+ dihedral_coeff @dihedral:X-n4-py-X fourier 1 0.0888888888889 3 0.0
+ dihedral_coeff @dihedral:X-n4-sh-X fourier 1 0.666666666667 3 0.0
+ dihedral_coeff @dihedral:X-n4-ss-X fourier 1 0.333333333333 3 0.0
+ dihedral_coeff @dihedral:X-n4-s4-X fourier 1 0.283333333333 3 0.0
+ dihedral_coeff @dihedral:X-n4-sx-X fourier 1 0.283333333333 3 0.0
+ dihedral_coeff @dihedral:X-n4-s6-X fourier 1 0.133333333333 3 0.0
+ dihedral_coeff @dihedral:X-n4-sy-X fourier 1 0.133333333333 3 0.0
+ dihedral_coeff @dihedral:X-na-na-X fourier 1 0.9 2 0.0
+ dihedral_coeff @dihedral:X-na-nh-X fourier 1 1.2 2 0.0
+ dihedral_coeff @dihedral:X-na-no-X fourier 1 6.0 2 180.0
+ dihedral_coeff @dihedral:X-na-oh-X fourier 1 1.0 2 0.0
+ dihedral_coeff @dihedral:X-na-os-X fourier 1 0.65 2 0.0
+ dihedral_coeff @dihedral:X-na-p2-X fourier 1 1.0 2 180.0
+ dihedral_coeff @dihedral:X-na-pe-X fourier 1 1.0 2 180.0
+ dihedral_coeff @dihedral:X-na-pf-X fourier 1 1.0 2 180.0
+ dihedral_coeff @dihedral:X-na-p3-X fourier 1 1.45 2 0.0
+ dihedral_coeff @dihedral:X-na-p4-X fourier 1 1.1 3 0.0
+ dihedral_coeff @dihedral:X-na-px-X fourier 1 1.1 3 0.0
+ dihedral_coeff @dihedral:X-na-p5-X fourier 1 0.833333333333 2 180.0
+ dihedral_coeff @dihedral:X-na-py-X fourier 1 0.833333333333 2 180.0
+ dihedral_coeff @dihedral:X-na-sh-X fourier 1 1.8 2 0.0
+ dihedral_coeff @dihedral:X-na-ss-X fourier 1 7.8 2 0.0
+ dihedral_coeff @dihedral:X-na-s4-X fourier 1 1.05 2 0.0
+ dihedral_coeff @dihedral:X-na-sx-X fourier 1 1.05 2 0.0
+ dihedral_coeff @dihedral:X-na-s6-X fourier 1 3.66666666667 2 180.0
+ dihedral_coeff @dihedral:X-na-sy-X fourier 1 3.66666666667 2 180.0
+ dihedral_coeff @dihedral:X-nh-nh-X fourier 1 1.8 3 180.0
+ dihedral_coeff @dihedral:X-nh-no-X fourier 1 2.55 2 180.0
+ dihedral_coeff @dihedral:X-nh-oh-X fourier 1 1.5 2 0.0
+ dihedral_coeff @dihedral:X-nh-os-X fourier 1 1.5 1 0.0
+ dihedral_coeff @dihedral:X-nh-p2-X fourier 1 1.4 2 180.0
+ dihedral_coeff @dihedral:X-nh-pe-X fourier 1 1.4 2 180.0
+ dihedral_coeff @dihedral:X-nh-pf-X fourier 1 1.4 2 180.0
+ dihedral_coeff @dihedral:X-nh-p3-X fourier 1 2.35 2 0.0
+ dihedral_coeff @dihedral:X-nh-p4-X fourier 1 1.175 3 0.0
+ dihedral_coeff @dihedral:X-nh-px-X fourier 1 1.175 3 0.0
+ dihedral_coeff @dihedral:X-nh-p5-X fourier 1 0.8 2 0.0
+ dihedral_coeff @dihedral:X-nh-py-X fourier 1 0.8 2 0.0
+ dihedral_coeff @dihedral:X-nh-sh-X fourier 1 1.6 2 0.0
+ dihedral_coeff @dihedral:X-nh-ss-X fourier 1 2.1 2 0.0
+ dihedral_coeff @dihedral:X-nh-s4-X fourier 2 0.75 2 0.0 0.1 3 180.0
+ dihedral_coeff @dihedral:X-nh-sx-X fourier 2 0.75 2 0.0 0.1 3 180.0
+ dihedral_coeff @dihedral:X-nh-s6-X fourier 1 0.1 2 180.0
+ dihedral_coeff @dihedral:X-nh-sy-X fourier 1 0.1 2 180.0
+ dihedral_coeff @dihedral:X-no-no-X fourier 2 0.4 4 180.0 1.8 2 180.0
+ dihedral_coeff @dihedral:X-no-oh-X fourier 1 3.9 2 180.0
+ dihedral_coeff @dihedral:X-no-os-X fourier 1 3.0 2 180.0
+ dihedral_coeff @dihedral:X-no-p2-X fourier 1 0.3 2 180.0
+ dihedral_coeff @dihedral:X-no-pe-X fourier 1 0.3 2 180.0
+ dihedral_coeff @dihedral:X-no-pf-X fourier 1 0.3 2 180.0
+ dihedral_coeff @dihedral:X-no-p3-X fourier 1 1.9 2 180.0
+ dihedral_coeff @dihedral:X-no-p4-X fourier 1 0.575 2 180.0
+ dihedral_coeff @dihedral:X-no-px-X fourier 1 0.575 2 180.0
+ dihedral_coeff @dihedral:X-no-p5-X fourier 2 2.4 2 0.0 0.4 3 0.0
+ dihedral_coeff @dihedral:X-no-py-X fourier 2 2.4 2 0.0 0.4 3 0.0
+ dihedral_coeff @dihedral:X-no-sh-X fourier 1 2.3 2 180.0
+ dihedral_coeff @dihedral:X-no-ss-X fourier 1 2.7 2 180.0
+ dihedral_coeff @dihedral:X-no-s4-X fourier 1 2.6 2 180.0
+ dihedral_coeff @dihedral:X-no-sx-X fourier 1 2.6 2 180.0
+ dihedral_coeff @dihedral:X-no-s6-X fourier 1 0.333333333333 2 0.0
+ dihedral_coeff @dihedral:X-no-sy-X fourier 1 0.333333333333 2 0.0
+ dihedral_coeff @dihedral:X-oh-oh-X fourier 1 1.6 2 0.0
+ dihedral_coeff @dihedral:X-oh-os-X fourier 1 1.6 2 0.0
+ dihedral_coeff @dihedral:X-oh-p2-X fourier 1 1.5 2 180.0
+ dihedral_coeff @dihedral:X-oh-pe-X fourier 1 1.5 2 180.0
+ dihedral_coeff @dihedral:X-oh-pf-X fourier 1 1.5 2 180.0
+ dihedral_coeff @dihedral:X-oh-p3-X fourier 1 0.4 3 180.0
+ dihedral_coeff @dihedral:X-oh-p4-X fourier 1 0.7 1 0.0
+ dihedral_coeff @dihedral:X-oh-px-X fourier 1 0.7 1 0.0
+ dihedral_coeff @dihedral:X-oh-p5-X fourier 1 0.533333333333 3 0.0
+ dihedral_coeff @dihedral:X-oh-py-X fourier 1 0.533333333333 3 0.0
+ dihedral_coeff @dihedral:X-oh-sh-X fourier 1 2.4 2 0.0
+ dihedral_coeff @dihedral:X-oh-ss-X fourier 1 2.4 2 0.0
+ dihedral_coeff @dihedral:X-oh-s4-X fourier 1 5.0 1 0.0
+ dihedral_coeff @dihedral:X-oh-sx-X fourier 1 5.0 1 0.0
+ dihedral_coeff @dihedral:X-oh-s6-X fourier 1 9.5 1 180.0
+ dihedral_coeff @dihedral:X-oh-sy-X fourier 1 9.5 1 180.0
+ dihedral_coeff @dihedral:X-os-os-X fourier 1 1.0 1 0.0
+ dihedral_coeff @dihedral:X-os-ss-X fourier 1 2.2 2 0.0
+ dihedral_coeff @dihedral:X-os-sh-X fourier 1 1.8 2 0.0
+ dihedral_coeff @dihedral:X-os-s4-X fourier 1 1.65 3 0.0
+ dihedral_coeff @dihedral:X-os-sx-X fourier 1 1.65 3 0.0
+ dihedral_coeff @dihedral:X-os-s6-X fourier 1 1.2 2 180.0
+ dihedral_coeff @dihedral:X-os-sy-X fourier 1 1.2 2 180.0
+ dihedral_coeff @dihedral:X-os-p2-X fourier 2 3.0 2 180.0 2.0 1 180.0
+ dihedral_coeff @dihedral:X-os-pe-X fourier 2 3.0 2 180.0 2.0 1 180.0
+ dihedral_coeff @dihedral:X-os-pf-X fourier 2 3.0 2 180.0 2.0 1 180.0
+ dihedral_coeff @dihedral:X-os-p3-X fourier 1 2.2 2 0.0
+ dihedral_coeff @dihedral:X-os-p4-X fourier 1 1.05 2 180.0
+ dihedral_coeff @dihedral:X-os-px-X fourier 1 1.05 2 180.0
+ dihedral_coeff @dihedral:X-os-p5-X fourier 1 0.8 2 0.0
+ dihedral_coeff @dihedral:X-os-py-X fourier 1 0.8 2 0.0
+ dihedral_coeff @dihedral:X-p2-p2-X fourier 1 6.6 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-p2-pe-X fourier 1 6.6 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-p2-pf-X fourier 1 6.6 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-p2-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-p2-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-pe-pe-X fourier 1 1.2 2 180.0 # single bond
+ dihedral_coeff @dihedral:X-pf-pf-X fourier 1 1.2 2 180.0 # single bond
+ dihedral_coeff @dihedral:X-pc-pc-X fourier 1 7.2 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-pd-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-pc-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol.
+ dihedral_coeff @dihedral:X-p2-p3-X fourier 1 1.2 1 0.0
+ dihedral_coeff @dihedral:X-pe-p3-X fourier 1 1.2 1 0.0
+ dihedral_coeff @dihedral:X-pf-p3-X fourier 1 1.2 1 0.0
+ dihedral_coeff @dihedral:X-p2-p4-X fourier 1 6.65 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-pe-px-X fourier 1 2.45 2 0.0
+ dihedral_coeff @dihedral:X-pf-px-X fourier 1 2.45 2 0.0
+ dihedral_coeff @dihedral:X-p2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-pe-py-X fourier 1 1.9 1 0.0
+ dihedral_coeff @dihedral:X-pf-py-X fourier 1 1.9 1 0.0
+ dihedral_coeff @dihedral:X-p2-sh-X fourier 1 1.4 2 180.0
+ dihedral_coeff @dihedral:X-pe-sh-X fourier 1 1.4 2 180.0
+ dihedral_coeff @dihedral:X-pf-sh-X fourier 1 1.4 2 180.0
+ dihedral_coeff @dihedral:X-p2-ss-X fourier 1 1.4 2 180.0
+ dihedral_coeff @dihedral:X-pe-ss-X fourier 1 1.4 2 180.0
+ dihedral_coeff @dihedral:X-pf-ss-X fourier 1 1.4 2 180.0
+ dihedral_coeff @dihedral:X-p2-s4-X fourier 1 6.65 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-pe-sx-X fourier 1 1.5 2 0.0
+ dihedral_coeff @dihedral:X-pf-sx-X fourier 1 1.5 2 0.0
+ dihedral_coeff @dihedral:X-p2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-pe-sy-X fourier 1 0.4 3 180.0
+ dihedral_coeff @dihedral:X-pf-sy-X fourier 1 0.4 3 180.0
+ dihedral_coeff @dihedral:X-p3-p3-X fourier 1 0.5 3 0.0
+ dihedral_coeff @dihedral:X-p3-p4-X fourier 1 0.9 1 0.0
+ dihedral_coeff @dihedral:X-p3-px-X fourier 1 0.9 1 0.0
+ dihedral_coeff @dihedral:X-p3-p5-X fourier 1 1.83333333333 2 180.0
+ dihedral_coeff @dihedral:X-p3-py-X fourier 1 1.83333333333 2 180.0
+ dihedral_coeff @dihedral:X-p3-sh-X fourier 1 4.6 2 0.0
+ dihedral_coeff @dihedral:X-p3-ss-X fourier 1 1.15 3 0.0
+ dihedral_coeff @dihedral:X-p3-s4-X fourier 1 3.85 2 0.0
+ dihedral_coeff @dihedral:X-p3-sx-X fourier 1 3.85 2 0.0
+ dihedral_coeff @dihedral:X-p3-s6-X fourier 1 0.266666666667 3 0.0
+ dihedral_coeff @dihedral:X-p3-sy-X fourier 1 0.266666666667 3 0.0
+ dihedral_coeff @dihedral:X-p4-p4-X fourier 1 6.65 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-px-px-X fourier 1 1.45 2 180.0
+ dihedral_coeff @dihedral:X-p4-p5-X fourier 1 6.65 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-px-py-X fourier 1 0.316666666667 2 180.0
+ dihedral_coeff @dihedral:X-p4-s4-X fourier 1 6.65 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-px-sx-X fourier 1 0.85 1 0.0
+ dihedral_coeff @dihedral:X-p4-s6-X fourier 1 6.65 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-px-sy-X fourier 1 0.116666666667 3 0.0
+ dihedral_coeff @dihedral:X-p4-sh-X fourier 1 0.25 1 180.0
+ dihedral_coeff @dihedral:X-px-sh-X fourier 1 0.25 1 180.0
+ dihedral_coeff @dihedral:X-p4-ss-X fourier 1 0.6 2 180.0
+ dihedral_coeff @dihedral:X-px-ss-X fourier 1 0.6 2 180.0
+ dihedral_coeff @dihedral:X-p5-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-py-py-X fourier 1 0.6 2 0.0
+ dihedral_coeff @dihedral:X-p5-sh-X fourier 1 0.3 3 0.0
+ dihedral_coeff @dihedral:X-py-sh-X fourier 1 0.3 3 0.0
+ dihedral_coeff @dihedral:X-p5-ss-X fourier 1 3.8 2 180.0
+ dihedral_coeff @dihedral:X-py-ss-X fourier 1 3.8 2 180.0
+ dihedral_coeff @dihedral:X-p5-s4-X fourier 1 6.66666666667 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-py-sx-X fourier 1 0.266666666667 3 0.0
+ dihedral_coeff @dihedral:X-p5-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-py-sy-X fourier 1 0.277777777778 3 0.0
+ dihedral_coeff @dihedral:X-sh-sh-X fourier 1 5.6 3 0.0
+ dihedral_coeff @dihedral:X-sh-ss-X fourier 1 5.3 3 0.0
+ dihedral_coeff @dihedral:X-sh-s4-X fourier 1 0.7 3 0.0
+ dihedral_coeff @dihedral:X-sh-sx-X fourier 1 0.7 3 0.0
+ dihedral_coeff @dihedral:X-sh-s6-X fourier 1 4.66666666667 2 180.0
+ dihedral_coeff @dihedral:X-sh-sy-X fourier 1 4.66666666667 2 180.0
+ dihedral_coeff @dihedral:X-ss-ss-X fourier 1 0.0 3 0.0
+ dihedral_coeff @dihedral:X-ss-s4-X fourier 1 0.3 3 0.0
+ dihedral_coeff @dihedral:X-ss-sx-X fourier 1 0.3 3 0.0
+ dihedral_coeff @dihedral:X-ss-s6-X fourier 1 3.06666666667 2 180.0
+ dihedral_coeff @dihedral:X-ss-sy-X fourier 1 3.06666666667 2 180.0
+ dihedral_coeff @dihedral:X-s4-s4-X fourier 1 6.65 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-sx-sx-X fourier 1 0.625 3 0.0
+ dihedral_coeff @dihedral:X-s4-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-sx-sy-X fourier 1 4.33333333333 2 180.0
+ dihedral_coeff @dihedral:X-s6-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!!
+ dihedral_coeff @dihedral:X-sy-sy-X fourier 1 0.155555555556 2 180.0
+ dihedral_coeff @dihedral:X-cf-pe-X fourier 1 6.65 2 180.0 # NEW
+ dihedral_coeff @dihedral:X-nd-os-X fourier 1 4.8 2 180.0 # NEW
+ dihedral_coeff @dihedral:X-nd-ss-X fourier 1 4.8 2 180.0 # NEW
+ dihedral_coeff @dihedral:X-nf-pe-X fourier 1 5.4 2 180.0 # NEW
+ dihedral_coeff @dihedral:c2-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1
+ dihedral_coeff @dihedral:c2-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1
+ dihedral_coeff @dihedral:ce-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1
+ dihedral_coeff @dihedral:ce-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1
+ dihedral_coeff @dihedral:cf-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1
+ dihedral_coeff @dihedral:cf-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1
+ dihedral_coeff @dihedral:hn-n-c-o fourier 2 2.5 2 180.0 2.0 1 0.0 # JCC,7,(1986),230 TorType=1
+ dihedral_coeff @dihedral:c3-n3-p5-o fourier 2 3.0 2 180.0 2.3 3 0.0 # TorType=1
+ dihedral_coeff @dihedral:oh-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0 # JCC,7,(1986),230 TorType=1
+ dihedral_coeff @dihedral:h1-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0 # Junmei et al, 1999 TorType=1
+ dihedral_coeff @dihedral:ho-oh-c-o fourier 2 2.3 2 180.0 1.9 1 0.0 # Junmei et al, 1999 TorType=1
+ dihedral_coeff @dihedral:c2-c2-c-o fourier 2 2.175 2 180.0 0.3 3 0.0 # Junmei et al, 1999 TorType=1
+ dihedral_coeff @dihedral:c3-c3-os-c fourier 2 0.383 3 0.0 0.8 1 180.0 # Junmei et al, 1999 TorType=1
+ dihedral_coeff @dihedral:c3-os-c3-na fourier 2 0.383 3 0.0 0.65 2 0.0 # parm98.dat, TC,PC,PAK TorType=1
+ dihedral_coeff @dihedral:o-c-os-c3 fourier 2 2.7 2 180.0 1.4 1 180.0 # Junmei et al, 1999 TorType=1
+ dihedral_coeff @dihedral:os-c3-na-c2 fourier 2 0.0 2 0.0 2.5 1 0.0 # parm98, TC,PC,PAK TorType=1
+ dihedral_coeff @dihedral:h1-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1
+ dihedral_coeff @dihedral:h1-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1
+ dihedral_coeff @dihedral:h1-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0 # Junmei et al, 1999 TorType=1
+ dihedral_coeff @dihedral:h1-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1
+ dihedral_coeff @dihedral:h1-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0 # Junmei et al, 1999 TorType=1
+ dihedral_coeff @dihedral:hc-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1
+ dihedral_coeff @dihedral:c3-n4-c3-ca fourier 2 0.156 3 0.0 0.7 2 0.0 # Junmei, 2015 TorType=1
+ dihedral_coeff @dihedral:oh-c3-c3-n4 fourier 2 0.144 3 0.0 1.3 2 0.0 # Junmei, 2015 TorType=1
+ dihedral_coeff @dihedral:c3-c3-n4-c3 fourier 1 0.156 3 0.0 # Junmei, 2015 TorType=1
+ dihedral_coeff @dihedral:c3-c-os-p5 fourier 2 2.7 2 180.0 2.0 1 180.0 # Junmei, 2015 TorType=1
+ dihedral_coeff @dihedral:c-os-p5-o fourier 3 0.8 2 0.0 1.1 1 0.0 0.5 3 180.0 # Junmei, 2015 TorType=1
+ dihedral_coeff @dihedral:c3-c3-os-p5 fourier 2 0.383 3 0.0 3.95 1 180.0 # Junmei, 2015 TorType=1
+ dihedral_coeff @dihedral:c3-os-p5-o fourier 2 0.8 2 0.0 0.55 3 0.0 # Junmei, 2015 TorType=1
+ dihedral_coeff @dihedral:ca-ca-os-p5 fourier 1 1.75 2 180.0 # Junmei, 2015 TorType=1
+ dihedral_coeff @dihedral:ca-os-p5-o fourier 2 0.8 2 180.0 0.1 3 0.0 # Junmei, 2015 TorType=1
+ dihedral_coeff @dihedral:br-c3-c3-br fourier 2 0.5 3 0.0 1.82 1 0.0 # m9 GA AUE=0.9626 RMSE=1.1958 TorType=2
+ dihedral_coeff @dihedral:c-n-c2-c2 fourier 2 1.57 2 180.0 1.53 1 180.0 # c25 GA AUE=0.3367 RMSE=0.3900 TorType=2
+ dihedral_coeff @dihedral:c3-ss-c2-c2 fourier 2 1.28 2 180.0 1.2 3 180.0 # c39 GA AUE=0.3908 RMSE=0.4760 TorType=2
+ dihedral_coeff @dihedral:c3-c2-c2-c3 fourier 2 5.29 2 180.0 0.4 1 180.0 # c22 GA AUE=2.0091 RMSE=3.0745 TorType=2
+ dihedral_coeff @dihedral:c3-c3-c3-c3 fourier 3 0.13 3 0.0 0.29 2 180.0 0.11 1 0.0 # c42 GA AUE=0.2975 RMSE=0.3306 TorType=2
+ dihedral_coeff @dihedral:n-c-c3-c3 fourier 2 0.0 4 180.0 0.71 2 180.0 # p20 GA AUE=0.5445 RMSE=0.7015 TorType=2
+ dihedral_coeff @dihedral:c3-os-c3-c3 fourier 2 0.24 3 0.0 0.16 2 0.0 # p29 GA AUE=0.4256 RMSE=0.5201 TorType=2
+ dihedral_coeff @dihedral:ca-nh-n3-c3 fourier 1 1.12 2 0.0 # c115 SS AUE=2.2848 RMSE=2.9445 TorType=2
+ dihedral_coeff @dihedral:hs-sh-ss-c3 fourier 2 1.6 3 0.0 2.81 2 0.0 # c223 GA AUE=0.7163 RMSE=0.8348 TorType=2
+ dihedral_coeff @dihedral:ho-oh-nh-ca fourier 2 1.43 1 0.0 0.5 2 0.0 # c156 GA AUE=0.4441 RMSE=0.5406 TorType=2
+ dihedral_coeff @dihedral:cl-c3-c3-cl fourier 2 0.5 3 0.0 0.93 1 0.0 # m8 GA AUE=0.9322 RMSE=1.0556 TorType=2
+ dihedral_coeff @dihedral:c-n-c3-c3 fourier 3 0.1 4 180.0 0.17 3 0.0 1.02 1 180.0 # p19 GA AUE=0.2882 RMSE=0.4031 TorType=2
+ dihedral_coeff @dihedral:c2-p2-n-c fourier 2 1.48 2 180.0 2.15 1 180.0 # c88 GA AUE=0.5049 RMSE=0.6214 TorType=2
+ dihedral_coeff @dihedral:f-c3-c3-f fourier 2 1.0 3 0.0 0.64 1 180.0 # m7 GA AUE=1.3130 RMSE=1.6963 TorType=2
+ dihedral_coeff @dihedral:hc-c3-c2-c2 fourier 2 0.36 3 180.0 1.47 1 0.0 # c23 GA AUE=0.0738 RMSE=0.0893 TorType=2
+ dihedral_coeff @dihedral:hc-c3-c3-br fourier 2 0.21 3 0.0 0.08 1 0.0 # m5 GA AUE=0.2036 RMSE=0.2389 TorType=2
+ dihedral_coeff @dihedral:hc-c3-c3-c3 fourier 1 0.08 3 0.0 # m2 SS AUE=0.2468 RMSE=0.2989 TorType=2
+ dihedral_coeff @dihedral:hc-c3-c3-cl fourier 2 0.22 3 0.0 0.25 1 180.0 # m4 GA AUE=0.1732 RMSE=0.2055 TorType=2
+ dihedral_coeff @dihedral:hc-c3-c3-f fourier 2 0.22 3 0.0 1.97 1 180.0 # m3 GA AUE=0.0868 RMSE=0.1021 TorType=2
+ dihedral_coeff @dihedral:hc-c3-c3-hc fourier 1 0.12 3 0.0 # m1 SS AUE=0.2420 RMSE=0.2944 TorType=2
+ dihedral_coeff @dihedral:hc-c3-c3-oh fourier 2 0.18 3 0.0 0.51 1 0.0 # m11 GA AUE=0.1021 RMSE=0.1307 TorType=2
+ dihedral_coeff @dihedral:n-c-c3-n fourier 2 0.1 1 180.0 2.12 2 180.0 # p17 GA AUE=0.9129 RMSE=1.0401 TorType=2
+ dihedral_coeff @dihedral:oh-c3-c3-os fourier 3 1.01 3 0.0 0.0 2 0.0 0.02 1 180.0 # suger5ring,suger6ring GA AUE=0.6597 RMSE=0.8978 TorType=2
+ dihedral_coeff @dihedral:os-p5-os-c3 fourier 2 0.0 3 0.0 2.61 2 0.0 # c191 GA AUE=0.2324 RMSE=0.3542 TorType=2
+ dihedral_coeff @dihedral:c3-n-c-c3 fourier 2 0.26 2 180.0 0.5 1 0.0 # c5 GA AUE=0.9706 RMSE=1.2796 TorType=2
+ dihedral_coeff @dihedral:c3-os-c-c3 fourier 3 1.58 1 180.0 3.18 2 180.0 0.73 3 0.0 # c13 GA AUE=0.2469 RMSE=0.2990 TorType=2
+ dihedral_coeff @dihedral:hs-sh-c-c3 fourier 2 1.08 2 180.0 1.92 1 180.0 # c18 GA AUE=0.2126 RMSE=0.3029 TorType=2
+ dihedral_coeff @dihedral:os-c3-os-c3 fourier 3 0.0 3 180.0 1.24 2 0.0 0.97 1 180.0 # cococ,lactose2,t12 GA AUE=0.8913 RMSE=1.4261 TorType=2
+ dihedral_coeff @dihedral:c3-ss-ss-c3 fourier 2 3.15 2 0.0 0.89 3 0.0 # c226,p2 GA AUE=0.4785 RMSE=0.5249 TorType=2
+ dihedral_coeff @dihedral:o-c-c3-hc fourier 2 0.83 1 0.0 0.04 3 180.0 # CH3COO,CH3COOH GA AUE=0.0144 RMSE=0.0193 TorType=2
+ dihedral_coeff @dihedral:ho-oh-c3-c3 fourier 1 0.0 3 0.0 # m19 SS AUE=0.1539 RMSE=0.2110 TorType=2
+ dihedral_coeff @dihedral:oh-c3-c3-oh fourier 2 0.9 3 0.0 1.13 2 0.0 # p5,ch2oh2 GA AUE=0.9894 RMSE=1.1930 TorType=2
+ dihedral_coeff @dihedral:os-c3-c3-os fourier 3 0.0 3 0.0 0.0 2 180.0 0.17 1 180.0 # p28,suger5ring,suger6ring,coccoc GA AUE=1.1750 RMSE=1.6708 TorType=2
+ dihedral_coeff @dihedral:c1-c1-c3-c1 fourier 1 0.0 2 0.0 # t5 SS AUE=0.0048 RMSE=0.0058 TorType=3
+ dihedral_coeff @dihedral:c2-c2-c3-c2 fourier 1 0.112 2 0.0 # t4 SS AUE=0.5917 RMSE=0.7276 TorType=3
+ dihedral_coeff @dihedral:c2-ce-ca-ca fourier 1 0.505 2 180.0 # add6f SS AUE=0.2273 RMSE=0.3302 TorType=3
+ dihedral_coeff @dihedral:c2-ce-ce-c3 fourier 1 0.5 2 180.0 # set1_2 SS AUE=0.6541 RMSE=0.8643 TorType=3
+ dihedral_coeff @dihedral:c2-cf-cd-cc fourier 1 0.5 2 180.0 # add6d SS AUE=0.3708 RMSE=0.4956 TorType=3
+ dihedral_coeff @dihedral:c2-n2-c3-n2 fourier 2 1.57 2 180.0 2.73 1 180.0 # t14 GA AUE=1.3428 RMSE=1.6221 TorType=3
+ dihedral_coeff @dihedral:c2-n2-na-cd fourier 1 1.575 2 180.0 # c99 SS AUE=0.2455 RMSE=0.3271 TorType=3
+ dihedral_coeff @dihedral:c2-n2-n-c fourier 1 2.79 1 180.0 # c80 SS AUE=2.1704 RMSE=2.7351 TorType=3
+ dihedral_coeff @dihedral:c2-n2-nh-c2 fourier 1 1.2 2 0.0 # set3_6 SS AUE=1.7161 RMSE=2.4147 TorType=3
+ dihedral_coeff @dihedral:c2-ne-ca-ca fourier 1 0.495 3 0.0 # c63 SS AUE=1.1301 RMSE=1.4142 TorType=3
+ dihedral_coeff @dihedral:c2-ne-ce-c2 fourier 1 0.17 2 180.0 # c26 SS AUE=0.7462 RMSE=0.9083 TorType=3
+ dihedral_coeff @dihedral:c2-ne-ce-c3 fourier 1 0.82 2 0.0 # set1_6 SS AUE=0.2966 RMSE=0.4200 TorType=3
+ dihedral_coeff @dihedral:c2-nh-c2-c2 fourier 1 0.98 2 180.0 # set3_2 SS AUE=0.5762 RMSE=0.7682 TorType=3
+ dihedral_coeff @dihedral:c2-nh-c2-c3 fourier 1 3.14 2 180.0 # set3_26 SS AUE=0.5612 RMSE=0.7360 TorType=3
+ dihedral_coeff @dihedral:c2-nh-c3-h1 fourier 1 0.4 3 0.0 # set3_3 SS AUE=0.2455 RMSE=0.3092 TorType=3
+ dihedral_coeff @dihedral:c2-nh-ca-ca fourier 1 0.55 2 180.0 # set3_4 SS AUE=0.8992 RMSE=1.3720 TorType=3
+ dihedral_coeff @dihedral:c2-nh-nh-c2 fourier 1 2.93 3 0.0 # set3_24 SS AUE=2.3906 RMSE=3.0117 TorType=3
+ dihedral_coeff @dihedral:c2-p2-c3-p2 fourier 1 2.07 1 180.0 # t18 SS AUE=0.4761 RMSE=0.6635 TorType=3
+ dihedral_coeff @dihedral:c2-p2-n4-hn fourier 1 0.0 3 180.0 # c133 SS AUE=0.2623 RMSE=0.3265 TorType=3
+ dihedral_coeff @dihedral:c2-p2-na-cc fourier 1 1.83 2 180.0 # c146 SS AUE=0.3236 RMSE=0.3673 TorType=3
+ dihedral_coeff @dihedral:c2-p2-nh-c2 fourier 1 1.33 2 180.0 # set3_14 SS AUE=0.4660 RMSE=0.7730 TorType=3
+ dihedral_coeff @dihedral:c2-p2-nh-c3 fourier 1 2.4 2 180.0 # c119 SS AUE=1.0662 RMSE=1.4725 TorType=3
+ dihedral_coeff @dihedral:c2-p2-nh-ca fourier 1 1.88 1 180.0 # c158 SS AUE=1.5854 RMSE=1.8810 TorType=3
+ dihedral_coeff @dihedral:c2-pe-ca-ca fourier 1 1.065 2 180.0 # c71 SS AUE=0.2838 RMSE=0.3291 TorType=3
+ dihedral_coeff @dihedral:c2-pe-ce-c2 fourier 1 0.825 2 180.0 # c34 SS AUE=0.3082 RMSE=0.3467 TorType=3
+ dihedral_coeff @dihedral:c2-pe-ce-c3 fourier 1 3.64 1 180.0 # set1_14 SS AUE=0.2869 RMSE=0.3329 TorType=3
+ dihedral_coeff @dihedral:c2-pe-ne-c2 fourier 1 0.29 1 0.0 # c104 SS AUE=0.4118 RMSE=0.5379 TorType=3
+ dihedral_coeff @dihedral:c2-pe-pe-c2 fourier 1 0.68 2 180.0 # c196 SS AUE=0.2486 RMSE=0.3241 TorType=3
+ dihedral_coeff @dihedral:c3-c2-nh-ca fourier 2 1.16 2 180.0 1.88 1 0.0 # set1_10 GA AUE=0.3625 RMSE=0.5970 TorType=3
+ dihedral_coeff @dihedral:c3-c3-c3-hc fourier 1 0.08 3 0.0 # t2 SS AUE=0.2507 RMSE=0.3027 TorType=3
+ dihedral_coeff @dihedral:c3-c3-cc-ca fourier 1 0.082 3 0.0 # p3 SS AUE=0.4586 RMSE=0.5633 TorType=3
+ dihedral_coeff @dihedral:c3-c3-n-c fourier 3 0.65 4 180.0 0.03 3 180.0 2.26 1 0.0 # sialic2 GA AUE=1.1541 RMSE=1.2847 TorType=3
+ dihedral_coeff @dihedral:c3-c-c3-c3 fourier 1 0.332 2 180.0 # p10 SS AUE=0.3226 RMSE=0.4401 TorType=3
+ dihedral_coeff @dihedral:c3-c-ce-c3 fourier 1 4.11 2 0.0 # set3_25 SS AUE=0.6933 RMSE=1.1187 TorType=3
+ dihedral_coeff @dihedral:c3-ce-ce-c3 fourier 1 0.5 2 180.0 # set3_22 SS AUE=1.0809 RMSE=1.3455 TorType=3
+ dihedral_coeff @dihedral:c3-n2-c2-c3 fourier 1 10.37 2 180.0 # c7 SS AUE=1.1629 RMSE=1.3902 TorType=3
+ dihedral_coeff @dihedral:c3-n3-n3-c3 fourier 1 2.31 2 0.0 # c112 SS AUE=0.8815 RMSE=1.0390 TorType=3
+ dihedral_coeff @dihedral:c3-n3-nh-c2 fourier 1 1.355 2 0.0 # set3_7 SS AUE=1.4104 RMSE=1.6750 TorType=3
+ dihedral_coeff @dihedral:c3-n4-ca-ca fourier 1 1.495 2 0.0 # c65 SS AUE=0.2872 RMSE=0.3575 TorType=3
+ dihedral_coeff @dihedral:c3-n4-n4-c3 fourier 1 0.244 3 0.0 # c127 SS AUE=0.6207 RMSE=0.7993 TorType=3
+ dihedral_coeff @dihedral:c3-nh-c2-c2 fourier 2 0.95 2 180.0 1.12 3 180.0 # c27 GA AUE=0.7690 RMSE=1.0440 TorType=3
+ dihedral_coeff @dihedral:c3-nh-c2-c3 fourier 1 2.495 2 180.0 # set1_7 SS AUE=0.8853 RMSE=1.2321 TorType=3
+ dihedral_coeff @dihedral:c3-os-c2-c2 fourier 2 2.52 2 180.0 2.0 1 180.0 # c33 GA AUE=0.9155 RMSE=1.0796 TorType=3
+ dihedral_coeff @dihedral:c3-os-c2-c3 fourier 1 4.79 2 180.0 # set1_13 SS AUE=0.9973 RMSE=1.5097 TorType=3
+ dihedral_coeff @dihedral:c3-os-c3-h1 fourier 1 0.337 3 0.0 # c52 SS AUE=0.2706 RMSE=0.3300 TorType=3
+ dihedral_coeff @dihedral:c3-os-ca-ca fourier 1 1.61 2 180.0 # c70 SS AUE=0.3151 RMSE=0.3580 TorType=3
+ dihedral_coeff @dihedral:c3-os-n2-c2 fourier 2 2.2 2 180.0 0.9 3 180.0 # c103 SS AUE=1.2430 RMSE=1.4817 TorType=3
+ dihedral_coeff @dihedral:c3-os-n3-c3 fourier 1 0.84 2 0.0 # c118 SS AUE=0.7374 RMSE=0.9683 TorType=3
+ dihedral_coeff @dihedral:c3-os-n4-c3 fourier 1 0.62 3 180.0 # c132 SS AUE=0.8090 RMSE=0.9444 TorType=3
+ dihedral_coeff @dihedral:c3-os-na-cc fourier 1 0.19 2 0.0 # c145 SS AUE=0.2720 RMSE=0.3305 TorType=3
+ dihedral_coeff @dihedral:c3-os-n-c fourier 1 0.42 2 0.0 # c87 SS AUE=0.3019 RMSE=0.3567 TorType=3
+ dihedral_coeff @dihedral:c3-os-nh-c2 fourier 1 1.15 1 0.0 # set3_13 SS AUE=0.9655 RMSE=1.1845 TorType=3
+ dihedral_coeff @dihedral:c3-os-nh-ca fourier 1 0.5 1 0.0 # c157 SS AUE=0.8647 RMSE=1.0585 TorType=3
+ dihedral_coeff @dihedral:c3-os-no-o fourier 1 2.515 2 180.0 # c168 SS AUE=0.3706 RMSE=0.4248 TorType=3
+ dihedral_coeff @dihedral:c3-os-oh-ho fourier 1 1.01 2 0.0 # c178 SS AUE=0.2810 RMSE=0.3796 TorType=3
+ dihedral_coeff @dihedral:c3-os-os-c3 fourier 1 0.38 1 0.0 # c187 SS AUE=0.4838 RMSE=0.6593 TorType=3
+ dihedral_coeff @dihedral:c3-os-p2-c2 fourier 2 2.94 2 180.0 1.85 1 180.0 # c188 GA AUE=0.3661 RMSE=0.4565 TorType=3
+ dihedral_coeff @dihedral:c3-p3-c2-c2 fourier 1 0.297 2 0.0 # c35 SS AUE=1.0902 RMSE=1.4763 TorType=3
+ dihedral_coeff @dihedral:c3-p3-c2-c3 fourier 1 0.95 2 180.0 # set1_15 SS AUE=0.4182 RMSE=0.4905 TorType=3
+ dihedral_coeff @dihedral:c3-p3-ca-ca fourier 1 0.177 2 180.0 # c72 SS AUE=0.2797 RMSE=0.3319 TorType=3
+ dihedral_coeff @dihedral:c3-p3-n2-c2 fourier 1 5.0 2 180.0 # c105 SS AUE=0.8649 RMSE=1.0889 TorType=3
+ dihedral_coeff @dihedral:c3-p3-n3-c3 fourier 1 2.85 2 0.0 # c120 SS AUE=0.8776 RMSE=1.2067 TorType=3
+ dihedral_coeff @dihedral:c3-p3-n4-c3 fourier 1 0.067 3 0.0 # c134 SS AUE=0.1760 RMSE=0.2433 TorType=3
+ dihedral_coeff @dihedral:c3-p3-na-cc fourier 1 1.025 2 0.0 # c147 SS AUE=0.2741 RMSE=0.3331 TorType=3
+ dihedral_coeff @dihedral:c3-p3-n-c fourier 1 1.83 2 0.0 # c89 SS AUE=0.9690 RMSE=1.3708 TorType=3
+ dihedral_coeff @dihedral:c3-p3-nh-c2 fourier 1 1.85 2 0.0 # set3_15 SS AUE=0.8611 RMSE=0.9832 TorType=3
+ dihedral_coeff @dihedral:c3-p3-no-o fourier 1 1.4 2 180.0 # c170 SS AUE=0.5082 RMSE=0.5728 TorType=3
+ dihedral_coeff @dihedral:c3-p3-oh-ho fourier 1 0.24 3 180.0 # c180 SS AUE=0.9983 RMSE=1.2838 TorType=3
+ dihedral_coeff @dihedral:c3-p3-p2-c2 fourier 1 0.2 1 0.0 # c197 SS AUE=0.5014 RMSE=0.7016 TorType=3
+ dihedral_coeff @dihedral:c3-p3-p3-c3 fourier 1 0.375 3 0.0 # c204 SS AUE=0.8032 RMSE=0.9405 TorType=3
+ dihedral_coeff @dihedral:c3-p4-n3-c3 fourier 1 1.778 2 180.0 # c121 SS AUE=1.1246 RMSE=1.4091 TorType=3
+ dihedral_coeff @dihedral:c3-p4-n4-hn fourier 1 0.005 3 0.0 # c135 SS AUE=0.2627 RMSE=0.3254 TorType=3
+ dihedral_coeff @dihedral:c3-p4-na-cc fourier 2 1.0 3 0.0 0.64 2 180.0 # c148 GA AUE=0.9954 RMSE=1.1119 TorType=3
+ dihedral_coeff @dihedral:c3-p4-nh-c2 fourier 1 0.9 1 0.0 # set3_16 SS AUE=1.0315 RMSE=1.1976 TorType=3
+ dihedral_coeff @dihedral:c3-p4-nh-ca fourier 2 0.0 3 180.0 0.84 2 180.0 # c160 GA AUE=1.0676 RMSE=1.4622 TorType=3
+ dihedral_coeff @dihedral:c3-p4-os-c3 fourier 1 0.6 2 180.0 # c190 SS AUE=0.5663 RMSE=0.6640 TorType=3
+ dihedral_coeff @dihedral:c3-p4-p3-c3 fourier 1 1.4 1 0.0 # c205 SS AUE=0.7593 RMSE=0.9141 TorType=3
+ dihedral_coeff @dihedral:c3-px-ca-ca fourier 1 0.432 2 180.0 # c73 SS AUE=0.4755 RMSE=0.6108 TorType=3
+ dihedral_coeff @dihedral:c3-px-c-c3 fourier 2 0.0 2 0.0 0.58 1 180.0 # c16 GA AUE=1.0361 RMSE=1.3175 TorType=3
+ dihedral_coeff @dihedral:c3-px-ce-c2 fourier 1 1.13 2 0.0 # c36 SS AUE=1.2444 RMSE=1.6024 TorType=3
+ dihedral_coeff @dihedral:c3-px-ce-c3 fourier 1 0.81 2 180.0 # set1_16 SS AUE=0.9969 RMSE=1.2788 TorType=3
+ dihedral_coeff @dihedral:c3-px-ne-c2 fourier 2 0.61 3 0.0 1.44 1 0.0 # c106 GA AUE=1.6606 RMSE=2.1207 TorType=3
+ dihedral_coeff @dihedral:c3-px-pe-c2 fourier 1 1.565 2 0.0 # c198 SS AUE=1.0967 RMSE=1.2917 TorType=3
+ dihedral_coeff @dihedral:c3-s4-c3-h1 fourier 1 0.117 3 0.0 # c59 SS AUE=0.2210 RMSE=0.2792 TorType=3
+ dihedral_coeff @dihedral:c3-s4-n3-c3 fourier 1 3.1 2 0.0 # c125 SS AUE=1.3654 RMSE=1.8896 TorType=3
+ dihedral_coeff @dihedral:c3-s4-n4-c3 fourier 1 0.2 3 0.0 # c139 SS AUE=0.7713 RMSE=0.9400 TorType=3
+ dihedral_coeff @dihedral:c3-s4-na-cc fourier 1 0.55 2 0.0 # c152 SS AUE=0.5159 RMSE=0.7408 TorType=3
+ dihedral_coeff @dihedral:c3-s4-nh-c2 fourier 3 0.235 2 180.0 0.5 3 0.0 1.302 1 0.0 # set3_20 GA AUE=1.5742 RMSE=1.9736 TorType=3
+ dihedral_coeff @dihedral:c3-s4-no-o fourier 1 1.13 2 180.0 # c175 SS AUE=0.7753 RMSE=0.8760 TorType=3
+ dihedral_coeff @dihedral:c3-s4-oh-ho fourier 1 0.0 1 180.0 # c185 SS AUE=1.7272 RMSE=2.1061 TorType=3
+ dihedral_coeff @dihedral:c3-s4-os-c3 fourier 1 1.31 1 180.0 # c194 SS AUE=0.9618 RMSE=1.1506 TorType=3
+ dihedral_coeff @dihedral:c3-s4-p3-c3 fourier 1 2.22 2 0.0 # c209 SS AUE=1.9189 RMSE=2.5861 TorType=3
+ dihedral_coeff @dihedral:c3-s4-sh-hs fourier 2 0.0 3 0.0 0.56 2 180.0 # c224 GA AUE=1.1511 RMSE=1.3863 TorType=3
+ dihedral_coeff @dihedral:c3-s4-ss-c3 fourier 1 0.05 3 0.0 # c227 SS AUE=0.7707 RMSE=0.9378 TorType=3
+ dihedral_coeff @dihedral:c3-s6-c3-h1 fourier 1 0.089 3 0.0 # c60 SS AUE=0.0648 RMSE=0.0808 TorType=3
+ dihedral_coeff @dihedral:c3-s6-n3-c3 fourier 1 3.61 2 0.0 # c126 SS AUE=1.8933 RMSE=2.6424 TorType=3
+ dihedral_coeff @dihedral:c3-s6-n4-c3 fourier 1 1.47 1 0.0 # c140 SS AUE=0.2994 RMSE=0.3260 TorType=3
+ dihedral_coeff @dihedral:c3-s6-na-cc fourier 1 3.938 2 180.0 # c153 SS AUE=0.8118 RMSE=1.0393 TorType=3
+ dihedral_coeff @dihedral:c3-s6-n-c fourier 1 0.768 2 180.0 # c95 SS AUE=0.4645 RMSE=0.6488 TorType=3
+ dihedral_coeff @dihedral:c3-s6-nh-c2 fourier 1 0.667 2 0.0 # set3_21 SS AUE=1.6191 RMSE=2.2150 TorType=3
+ dihedral_coeff @dihedral:c3-s6-no-o fourier 1 0.348 2 0.0 # c176 SS AUE=0.2701 RMSE=0.3306 TorType=3
+ dihedral_coeff @dihedral:c3-s6-oh-ho fourier 1 11.69 1 180.0 # c186 SS AUE=0.6401 RMSE=0.8081 TorType=3
+ dihedral_coeff @dihedral:c3-s6-os-c3 fourier 1 0.533 2 180.0 # c195 SS AUE=0.9691 RMSE=1.1571 TorType=3
+ dihedral_coeff @dihedral:c3-s6-p3-c3 fourier 1 0.183 3 0.0 # c210 SS AUE=0.5556 RMSE=0.6476 TorType=3
+ dihedral_coeff @dihedral:c3-s6-sh-hs fourier 1 4.317 2 180.0 # c225 SS AUE=1.0170 RMSE=1.0970 TorType=3
+ dihedral_coeff @dihedral:c3-s6-ss-c3 fourier 1 2.4 2 180.0 # c228 SS AUE=0.8201 RMSE=1.0146 TorType=3
+ dihedral_coeff @dihedral:c3-ss-c2-c3 fourier 1 2.025 2 180.0 # set1_19 SS AUE=0.5269 RMSE=0.6098 TorType=3
+ dihedral_coeff @dihedral:c3-ss-c3-c3 fourier 1 0.167 3 0.0 # p9 SS AUE=0.4614 RMSE=0.5750 TorType=3
+ dihedral_coeff @dihedral:c3-ss-c3-h1 fourier 1 0.22 3 0.0 # c58 SS AUE=0.2551 RMSE=0.3303 TorType=3
+ dihedral_coeff @dihedral:c3-ss-ca-ca fourier 1 0.75 2 180.0 # c76 SS AUE=0.2509 RMSE=0.3297 TorType=3
+ dihedral_coeff @dihedral:c3-ss-n2-c2 fourier 2 1.35 2 180.0 1.38 1 180.0 # c109 GA AUE=0.6324 RMSE=0.7825 TorType=3
+ dihedral_coeff @dihedral:c3-ss-n3-c3 fourier 1 2.68 2 0.0 # c124 SS AUE=1.0072 RMSE=1.2488 TorType=3
+ dihedral_coeff @dihedral:c3-ss-n4-c3 fourier 1 0.39 3 0.0 # c138 SS AUE=0.3868 RMSE=0.4909 TorType=3
+ dihedral_coeff @dihedral:c3-ss-n-c fourier 1 0.5 2 0.0 # c93 SS AUE=0.5560 RMSE=0.7560 TorType=3
+ dihedral_coeff @dihedral:c3-ss-nh-c2 fourier 1 1.1 2 0.0 # set3_19 SS AUE=0.9372 RMSE=1.1240 TorType=3
+ dihedral_coeff @dihedral:c3-ss-no-o fourier 1 2.295 2 180.0 # c174 SS AUE=0.3406 RMSE=0.3839 TorType=3
+ dihedral_coeff @dihedral:c3-ss-oh-ho fourier 1 2.13 2 0.0 # c184 SS AUE=0.2806 RMSE=0.3277 TorType=3
+ dihedral_coeff @dihedral:c3-ss-os-c3 fourier 1 1.74 2 0.0 # c193 SS AUE=0.5504 RMSE=0.6616 TorType=3
+ dihedral_coeff @dihedral:c3-ss-p2-c2 fourier 1 2.97 2 180.0 # c201 SS AUE=0.8463 RMSE=1.2678 TorType=3
+ dihedral_coeff @dihedral:c3-ss-p3-c3 fourier 1 3.75 2 0.0 # c208 SS AUE=0.5096 RMSE=0.5972 TorType=3
+ dihedral_coeff @dihedral:c3-ss-p4-c3 fourier 1 0.57 2 180.0 # c214 SS AUE=0.7214 RMSE=0.9325 TorType=3
+ dihedral_coeff @dihedral:c3-sx-ca-ca fourier 1 0.64 2 0.0 # c77 SS AUE=0.6566 RMSE=0.8245 TorType=3
+ dihedral_coeff @dihedral:c3-sx-ce-c2 fourier 2 1.46 2 0.0 1.5 3 180.0 # c40 GA AUE=1.8189 RMSE=2.2140 TorType=3
+ dihedral_coeff @dihedral:c3-sx-ce-c3 fourier 3 1.5 3 0.0 4.16 2 0.0 3.1 1 180.0 # set1_20 GA AUE=2.1436 RMSE=3.2053 TorType=3
+ dihedral_coeff @dihedral:c3-sx-ne-c2 fourier 2 1.0 3 180.0 1.9 1 180.0 # c110 GA AUE=1.5150 RMSE=1.7663 TorType=3
+ dihedral_coeff @dihedral:c3-sx-pe-c2 fourier 1 4.19 2 0.0 # c202 SS AUE=2.6033 RMSE=3.2866 TorType=3
+ dihedral_coeff @dihedral:c3-sx-px-c3 fourier 1 2.67 1 0.0 # c215 SS AUE=0.8306 RMSE=1.0179 TorType=3
+ dihedral_coeff @dihedral:c3-sx-sx-c3 fourier 1 2.92 1 0.0 # c229 SS AUE=2.7179 RMSE=3.6787 TorType=3
+ dihedral_coeff @dihedral:c3-sx-sy-c3 fourier 1 4.94 2 180.0 # c230 SS AUE=1.7022 RMSE=1.9951 TorType=3
+ dihedral_coeff @dihedral:c3-sy-ca-ca fourier 1 1.22 2 180.0 # c78 SS AUE=0.2941 RMSE=0.3313 TorType=3
+ dihedral_coeff @dihedral:c3-sy-ce-c2 fourier 1 0.935 2 180.0 # c41 SS AUE=0.9708 RMSE=1.2822 TorType=3
+ dihedral_coeff @dihedral:c3-sy-ce-c3 fourier 3 0.64 3 0.0 0.333 2 180.0 1.04 1 180.0 # set1_21 GA AUE=0.6383 RMSE=0.7388 TorType=3
+ dihedral_coeff @dihedral:c3-sy-ne-c2 fourier 2 0.34 3 180.0 7.467 1 180.0 # c111 GA AUE=0.2248 RMSE=0.3231 TorType=3
+ dihedral_coeff @dihedral:c3-sy-pe-c2 fourier 1 0.237 3 180.0 # c203 SS AUE=0.3743 RMSE=0.4294 TorType=3
+ dihedral_coeff @dihedral:c3-sy-px-c3 fourier 1 0.062 3 0.0 # c216 SS AUE=0.6353 RMSE=0.7537 TorType=3
+ dihedral_coeff @dihedral:c3-sy-sy-c3 fourier 1 0.378 2 0.0 # c231 SS AUE=1.1799 RMSE=1.3634 TorType=3
+ dihedral_coeff @dihedral:ca-c3-c3-c fourier 1 0.1 3 0.0 # p22 SS AUE=0.8008 RMSE=1.0051 TorType=3
+ dihedral_coeff @dihedral:ca-c3-c3-n fourier 1 0.21 3 0.0 # p16 SS AUE=0.6330 RMSE=0.8053 TorType=3
+ dihedral_coeff @dihedral:ca-ca-c3-ca fourier 1 0.0 2 180.0 # t1 SS AUE=0.1988 RMSE=0.2606 TorType=3
+ dihedral_coeff @dihedral:ca-ca-ce-c2 fourier 1 0.618 2 180.0 # c24 SS AUE=0.2364 RMSE=0.3330 TorType=3
+ dihedral_coeff @dihedral:ca-ca-ce-c3 fourier 1 0.54 2 180.0 # set1_4 SS AUE=0.2602 RMSE=0.3333 TorType=3
+ dihedral_coeff @dihedral:ca-ca-os-c fourier 1 0.65 2 180.0 # t35b SS AUE=0.2491 RMSE=0.3333 TorType=3
+ dihedral_coeff @dihedral:ca-cf-ce-ca fourier 1 8.51 2 180.0 # add6b SS AUE=4.0000 RMSE=5.4296 TorType=3
+ dihedral_coeff @dihedral:ca-c-os-c3 fourier 1 2.685 2 180.0 # t36b SS AUE=1.2217 RMSE=1.4489 TorType=3
+ dihedral_coeff @dihedral:ca-cp-cp-ca fourier 1 0.795 2 180.0 # c61 SS AUE=0.2914 RMSE=0.3303 TorType=3
+ dihedral_coeff @dihedral:ca-nh-c2-c2 fourier 1 1.92 1 180.0 # c30 SS AUE=0.8599 RMSE=1.1406 TorType=3
+ dihedral_coeff @dihedral:ca-nh-n2-c2 fourier 3 1.37 3 180.0 2.0 2 0.0 0.0 1 180.0 # c100 GA AUE=2.0208 RMSE=2.4869 TorType=3
+ dihedral_coeff @dihedral:ca-nh-n4-c3 fourier 1 0.1 3 0.0 # c129 SS AUE=1.1901 RMSE=1.4071 TorType=3
+ dihedral_coeff @dihedral:ca-nh-na-cd fourier 1 0.7 2 0.0 # c142 SS AUE=0.5118 RMSE=0.8838 TorType=3
+ dihedral_coeff @dihedral:ca-nh-n-c fourier 1 0.605 2 0.0 # c84 SS AUE=1.2184 RMSE=1.3197 TorType=3
+ dihedral_coeff @dihedral:ca-nh-nh-c2 fourier 1 1.49 3 0.0 # set3_10 SS AUE=2.7548 RMSE=3.5233 TorType=3
+ dihedral_coeff @dihedral:ca-nh-nh-ca fourier 1 4.59 1 0.0 # c154 SS AUE=3.6427 RMSE=5.6136 TorType=3
+ dihedral_coeff @dihedral:ca-nh-no-o fourier 1 0.62 2 180.0 # c155 SS AUE=1.3263 RMSE=1.9039 TorType=3
+ dihedral_coeff @dihedral:ca-nh-p3-c3 fourier 2 1.94 2 180.0 0.54 3 0.0 # c159 GA AUE=0.8724 RMSE=1.1678 TorType=3
+ dihedral_coeff @dihedral:ca-nh-p5-os fourier 1 0.467 2 0.0 # c161 SS AUE=0.8323 RMSE=0.9798 TorType=3
+ dihedral_coeff @dihedral:ca-nh-s4-c3 fourier 2 1.245 2 0.0 0.225 3 0.0 # c164 GA AUE=1.5450 RMSE=1.8592 TorType=3
+ dihedral_coeff @dihedral:ca-nh-s6-c3 fourier 1 1.93 3 0.0 # c165 SS AUE=0.7711 RMSE=0.9257 TorType=3
+ dihedral_coeff @dihedral:ca-nh-ss-c3 fourier 2 1.29 2 180.0 1.19 1 180.0 # c163 GA AUE=0.9564 RMSE=1.5597 TorType=3
+ dihedral_coeff @dihedral:ca-nh-sy-ca fourier 2 0.1 2 180.0 0.99 3 0.0 # add6a SS AUE=0.6854 RMSE=0.9512 TorType=3
+ dihedral_coeff @dihedral:ca-os-c-o fourier 1 1.275 2 180.0 # t35a SS AUE=1.2481 RMSE=1.5211 TorType=3
+ dihedral_coeff @dihedral:c-c3-c3-n fourier 1 0.21 3 0.0 # p26 SS AUE=1.0437 RMSE=1.3000 TorType=3
+ dihedral_coeff @dihedral:c-c3-n-c fourier 2 0.39 2 180.0 0.64 1 0.0 # p18 GA AUE=0.4030 RMSE=0.5768 TorType=3
+ dihedral_coeff @dihedral:cc-na-c2-c2 fourier 1 0.728 2 180.0 # c29 SS AUE=0.2592 RMSE=0.3329 TorType=3
+ dihedral_coeff @dihedral:cc-na-c2-c3 fourier 1 1.125 2 180.0 # set1_9 SS AUE=0.3784 RMSE=0.4839 TorType=3
+ dihedral_coeff @dihedral:cc-na-ca-ca fourier 1 0.603 2 180.0 # c66 SS AUE=0.2705 RMSE=0.3328 TorType=3
+ dihedral_coeff @dihedral:cc-na-na-cd fourier 1 0.4 2 0.0 # c141 SS AUE=0.5320 RMSE=0.6402 TorType=3
+ dihedral_coeff @dihedral:cc-na-nh-c2 fourier 1 0.7 2 0.0 # set3_9 SS AUE=0.7727 RMSE=0.9375 TorType=3
+ dihedral_coeff @dihedral:cc-n-c-c3 fourier 1 0.5 2 180.0 # set2_9 SS AUE=0.2224 RMSE=0.3240 TorType=3
+ dihedral_coeff @dihedral:cd-cc-c3-c3 fourier 1 0.157 3 180.0 # p1 SS AUE=0.2727 RMSE=0.3320 TorType=3
+ dihedral_coeff @dihedral:cd-na-c3-na fourier 1 0.023 2 0.0 # t16 SS AUE=0.2606 RMSE=0.3332 TorType=3
+ dihedral_coeff @dihedral:c-n-c2-c3 fourier 1 1.51 1 180.0 # set1_5 SS AUE=0.6699 RMSE=0.8754 TorType=3
+ dihedral_coeff @dihedral:c-n-c3-n fourier 1 2.08 2 0.0 # t17 SS AUE=0.8425 RMSE=1.0798 TorType=3
+ dihedral_coeff @dihedral:c-n-ca-ca fourier 1 0.95 2 180.0 # c62 SS AUE=0.8788 RMSE=0.9694 TorType=3
+ dihedral_coeff @dihedral:c-n-n-c fourier 2 3.0 2 180.0 2.49 1 0.0 # c79 GA AUE=1.1290 RMSE=1.3734 TorType=3
+ dihedral_coeff @dihedral:c-n-nh-c2 fourier 1 0.6 2 0.0 # set3_5 SS AUE=0.7968 RMSE=0.8909 TorType=3
+ dihedral_coeff @dihedral:c-os-c-c3 fourier 1 1.98 1 180.0 # set3_29 SS AUE=0.2568 RMSE=0.3303 TorType=3
+ dihedral_coeff @dihedral:cz-nh-c3-c3 fourier 1 0.248 2 180.0 # p11 SS AUE=0.2819 RMSE=0.3532 TorType=3
+ dihedral_coeff @dihedral:h1-c3-n2-c2 fourier 1 0.165 3 180.0 # c45 SS AUE=0.6984 RMSE=0.9045 TorType=3
+ dihedral_coeff @dihedral:h1-c3-n3-c3 fourier 1 0.225 3 0.0 # c46 SS AUE=0.2936 RMSE=0.3481 TorType=3
+ dihedral_coeff @dihedral:h1-c3-na-cc fourier 1 0.0 2 180.0 # c48 SS AUE=0.0685 RMSE=0.0813 TorType=3
+ dihedral_coeff @dihedral:h1-c3-n-c fourier 1 0.0 2 180.0 # c44 SS AUE=0.1670 RMSE=0.1874 TorType=3
+ dihedral_coeff @dihedral:h1-c3-nh-ca fourier 1 0.332 2 0.0 # c49 SS AUE=1.0901 RMSE=1.3252 TorType=3
+ dihedral_coeff @dihedral:h1-c3-no-o fourier 1 0.0 2 180.0 # c50 SS AUE=0.0210 RMSE=0.0225 TorType=3
+ dihedral_coeff @dihedral:h1-c3-os-p5 fourier 1 0.217 3 0.0 # c56 SS AUE=0.3987 RMSE=0.4985 TorType=3
+ dihedral_coeff @dihedral:hc-c3-c2-c3 fourier 1 0.31 2 0.0 # set1_3 SS AUE=0.6796 RMSE=0.8466 TorType=3
+ dihedral_coeff @dihedral:hc-c3-c3-i fourier 1 0.21 3 0.0 # m6 SS AUE=0.3234 RMSE=0.3857 TorType=3
+ dihedral_coeff @dihedral:hc-c3-c3-n3 fourier 1 0.1 3 0.0 # m12 SS AUE=0.1396 RMSE=0.1646 TorType=3
+ dihedral_coeff @dihedral:hc-c3-ca-ca fourier 1 0.0 2 180.0 # c43 SS AUE=0.0203 RMSE=0.0347 TorType=3
+ dihedral_coeff @dihedral:hc-c3-p2-c2 fourier 1 0.933 2 180.0 # c53 SS AUE=0.3657 RMSE=0.4529 TorType=3
+ dihedral_coeff @dihedral:hc-c3-p3-c3 fourier 1 0.145 3 0.0 # c54 SS AUE=0.2605 RMSE=0.3289 TorType=3
+ dihedral_coeff @dihedral:hc-c3-p4-c3 fourier 1 0.05 3 0.0 # c55 SS AUE=0.1589 RMSE=0.2005 TorType=3
+ dihedral_coeff @dihedral:hn-n3-c3-c3 fourier 1 0.217 3 0.0 # m20 SS AUE=0.7039 RMSE=0.8271 TorType=3
+ dihedral_coeff @dihedral:hn-n4-c2-c2 fourier 1 0.082 3 180.0 # c28 SS AUE=0.6341 RMSE=0.7948 TorType=3
+ dihedral_coeff @dihedral:hn-n4-c2-c3 fourier 1 0.087 3 0.0 # set1_8 SS AUE=0.2828 RMSE=0.3296 TorType=3
+ dihedral_coeff @dihedral:hn-n4-c3-hx fourier 1 0.109 3 0.0 # c47 SS AUE=0.2716 RMSE=0.3296 TorType=3
+ dihedral_coeff @dihedral:hn-n4-n2-c2 fourier 1 8.663 2 180.0 # c98 SS AUE=0.3876 RMSE=0.4783 TorType=3
+ dihedral_coeff @dihedral:hn-n4-n3-c3 fourier 1 0.188 3 0.0 # c113 SS AUE=0.3464 RMSE=0.4155 TorType=3
+ dihedral_coeff @dihedral:hn-n4-na-cd fourier 1 0.15 3 0.0 # c128 SS AUE=0.1276 RMSE=0.1509 TorType=3
+ dihedral_coeff @dihedral:hn-n4-n-c fourier 1 1.445 2 0.0 # c82 SS AUE=0.4066 RMSE=0.5885 TorType=3
+ dihedral_coeff @dihedral:hn-n4-nh-c2 fourier 1 0.213 3 0.0 # set3_8 SS AUE=0.2620 RMSE=0.3316 TorType=3
+ dihedral_coeff @dihedral:hn-nh-na-cd fourier 1 0.802 2 0.0 # c114 SS AUE=0.2869 RMSE=0.3676 TorType=3
+ dihedral_coeff @dihedral:ho-oh-c2-c2 fourier 1 1.12 2 180.0 # c32 SS AUE=0.2661 RMSE=0.3303 TorType=3
+ dihedral_coeff @dihedral:ho-oh-c2-c3 fourier 1 1.51 1 180.0 # set1_12 SS AUE=1.5331 RMSE=1.7625 TorType=3
+ dihedral_coeff @dihedral:ho-oh-c3-h1 fourier 1 0.113 3 0.0 # c51 SS AUE=0.2631 RMSE=0.3230 TorType=3
+ dihedral_coeff @dihedral:ho-oh-ca-ca fourier 1 0.835 2 180.0 # c69 SS AUE=0.2718 RMSE=0.3256 TorType=3
+ dihedral_coeff @dihedral:ho-oh-n2-c2 fourier 1 2.37 2 180.0 # c102 SS AUE=0.3163 RMSE=0.3944 TorType=3
+ dihedral_coeff @dihedral:ho-oh-n3-c3 fourier 1 1.23 2 0.0 # c117 SS AUE=0.7804 RMSE=0.9479 TorType=3
+ dihedral_coeff @dihedral:ho-oh-n4-c3 fourier 1 0.34 3 0.0 # c131 SS AUE=0.4375 RMSE=0.5350 TorType=3
+ dihedral_coeff @dihedral:ho-oh-na-cc fourier 1 0.44 2 0.0 # c144 SS AUE=0.2865 RMSE=0.3255 TorType=3
+ dihedral_coeff @dihedral:ho-oh-nh-c2 fourier 1 0.85 2 0.0 # set3_12 SS AUE=0.6311 RMSE=0.7217 TorType=3
+ dihedral_coeff @dihedral:ho-oh-no-o fourier 1 1.36 2 180.0 # c167 SS AUE=0.2872 RMSE=0.3226 TorType=3
+ dihedral_coeff @dihedral:ho-oh-oh-ho fourier 1 1.21 2 0.0 # c177 SS AUE=0.6716 RMSE=0.7402 TorType=3
+ dihedral_coeff @dihedral:ho-oh-p2-c2 fourier 1 1.41 2 180.0 # c179 SS AUE=0.6083 RMSE=0.8611 TorType=3
+ dihedral_coeff @dihedral:ho-oh-p4-c3 fourier 1 0.83 1 180.0 # c181 SS AUE=0.8966 RMSE=1.0772 TorType=3
+ dihedral_coeff @dihedral:ho-oh-p5-o fourier 1 0.367 3 0.0 # c182 SS AUE=0.8891 RMSE=1.0397 TorType=3
+ dihedral_coeff @dihedral:hs-sh-c2-c2 fourier 1 0.64 2 180.0 # c38 SS AUE=0.5356 RMSE=0.6146 TorType=3
+ dihedral_coeff @dihedral:hs-sh-c2-c3 fourier 1 1.46 1 180.0 # set1_18 SS AUE=1.6292 RMSE=1.8635 TorType=3
+ dihedral_coeff @dihedral:hs-sh-c3-h1 fourier 1 0.143 3 0.0 # c57 SS AUE=0.2676 RMSE=0.3251 TorType=3
+ dihedral_coeff @dihedral:hs-sh-ca-ca fourier 1 0.105 2 180.0 # c75 SS AUE=0.2588 RMSE=0.3299 TorType=3
+ dihedral_coeff @dihedral:hs-sh-n2-c2 fourier 1 1.91 2 180.0 # c108 SS AUE=0.5066 RMSE=0.9568 TorType=3
+ dihedral_coeff @dihedral:hs-sh-n3-c3 fourier 1 3.34 2 0.0 # c123 SS AUE=1.0521 RMSE=1.3809 TorType=3
+ dihedral_coeff @dihedral:hs-sh-n4-c3 fourier 1 0.5 3 0.0 # c137 SS AUE=1.0514 RMSE=1.3202 TorType=3
+ dihedral_coeff @dihedral:hs-sh-na-cc fourier 1 1.255 2 0.0 # c150 SS AUE=0.2920 RMSE=0.3622 TorType=3
+ dihedral_coeff @dihedral:hs-sh-nh-c2 fourier 1 0.795 2 0.0 # set3_18 SS AUE=1.0130 RMSE=1.2554 TorType=3
+ dihedral_coeff @dihedral:hs-sh-no-o fourier 1 1.3 2 180.0 # c173 SS AUE=0.2229 RMSE=0.2551 TorType=3
+ dihedral_coeff @dihedral:hs-sh-oh-ho fourier 1 2.01 2 0.0 # c183 SS AUE=0.2853 RMSE=0.3308 TorType=3
+ dihedral_coeff @dihedral:hs-sh-os-c3 fourier 1 1.85 2 0.0 # c192 SS AUE=0.4441 RMSE=0.5536 TorType=3
+ dihedral_coeff @dihedral:hs-sh-p2-c2 fourier 1 0.89 2 180.0 # c200 SS AUE=0.2562 RMSE=0.3521 TorType=3
+ dihedral_coeff @dihedral:hs-sh-p3-c3 fourier 1 3.6 2 0.0 # c207 SS AUE=0.5012 RMSE=0.6062 TorType=3
+ dihedral_coeff @dihedral:hs-sh-p4-c3 fourier 1 0.585 1 180.0 # c213 SS AUE=1.2130 RMSE=1.4705 TorType=3
+ dihedral_coeff @dihedral:hs-sh-p5-os fourier 2 2.89 2 0.0 1.29 1 0.0 # c218 GA AUE=0.8635 RMSE=1.2959 TorType=3
+ dihedral_coeff @dihedral:hs-sh-sh-hs fourier 1 2.64 2 0.0 # c222 SS AUE=0.2962 RMSE=0.3759 TorType=3
+ dihedral_coeff @dihedral:n2-c2-c3-c2 fourier 1 0.558 2 180.0 # t9 SS AUE=0.7685 RMSE=0.9760 TorType=3
+ dihedral_coeff @dihedral:n3-c3-c3-c3 fourier 1 0.21 3 0.0 # p8 SS AUE=0.4096 RMSE=0.5005 TorType=3
+ dihedral_coeff @dihedral:n3-c3-c3-ca fourier 1 0.1 3 0.0 # m16 SS AUE=0.8325 RMSE=1.0411 TorType=3
+ dihedral_coeff @dihedral:n3-c3-n3-hn fourier 1 1.75 2 0.0 # t13 SS AUE=0.6939 RMSE=0.8306 TorType=3
+ dihedral_coeff @dihedral:n4-c3-c3-c3 fourier 1 0.21 3 0.0 # p12 SS AUE=0.5399 RMSE=0.6216 TorType=3
+ dihedral_coeff @dihedral:n4-c3-n4-hn fourier 1 0.1 3 0.0 # t26 SS AUE=0.0245 RMSE=0.0373 TorType=3
+ dihedral_coeff @dihedral:n-c3-c3-c3 fourier 1 0.1 3 0.0 # p23 SS AUE=0.2641 RMSE=0.3317 TorType=3
+ dihedral_coeff @dihedral:nh-c3-c3-c3 fourier 1 0.21 3 0.0 # p13 SS AUE=0.8361 RMSE=0.9491 TorType=3
+ dihedral_coeff @dihedral:o-c-c3-c3 fourier 1 0.27 2 180.0 # p14 SS AUE=0.2361 RMSE=0.3321 TorType=3
+ dihedral_coeff @dihedral:oh-c3-c3-c3 fourier 1 0.21 3 0.0 # p7 SS AUE=0.6517 RMSE=0.7713 TorType=3
+ dihedral_coeff @dihedral:oh-c3-c3-c fourier 1 0.21 3 0.0 # p25 SS AUE=0.3653 RMSE=0.6406 TorType=3
+ dihedral_coeff @dihedral:oh-c3-c3-n fourier 1 0.101 3 0.0 # p24 SS AUE=0.9998 RMSE=1.2475 TorType=3
+ dihedral_coeff @dihedral:oh-c3-oh-ho fourier 1 1.57 2 0.0 # t11 SS AUE=0.6180 RMSE=0.8544 TorType=3
+ dihedral_coeff @dihedral:o-no-c2-c2 fourier 1 0.398 2 180.0 # c31 SS AUE=0.2143 RMSE=0.3292 TorType=3
+ dihedral_coeff @dihedral:o-no-c2-c3 fourier 1 0.66 2 180.0 # set1_11 SS AUE=0.2915 RMSE=0.3323 TorType=3
+ dihedral_coeff @dihedral:o-no-c3-no fourier 1 5.02 2 180.0 # t15 SS AUE=0.7609 RMSE=0.9238 TorType=3
+ dihedral_coeff @dihedral:o-no-ca-ca fourier 1 0.7 2 180.0 # c68 SS AUE=0.2638 RMSE=0.3293 TorType=3
+ dihedral_coeff @dihedral:o-no-cd-cc fourier 1 1.075 2 180.0 # add6e SS AUE=0.2138 RMSE=0.3290 TorType=3
+ dihedral_coeff @dihedral:o-no-n2-c2 fourier 1 1.03 2 180.0 # c101 SS AUE=0.3306 RMSE=0.4189 TorType=3
+ dihedral_coeff @dihedral:o-no-n3-c3 fourier 1 2.17 2 180.0 # c116 SS AUE=2.5004 RMSE=3.2115 TorType=3
+ dihedral_coeff @dihedral:o-no-n4-c3 fourier 1 1.25 2 180.0 # c130 SS AUE=0.1901 RMSE=0.4144 TorType=3
+ dihedral_coeff @dihedral:o-no-na-cc fourier 1 1.09 2 180.0 # c143 SS AUE=0.5033 RMSE=0.6912 TorType=3
+ dihedral_coeff @dihedral:o-no-nh-c2 fourier 1 0.0 2 180.0 # set3_11 SS AUE=2.0620 RMSE=2.8356 TorType=3
+ dihedral_coeff @dihedral:o-no-no-o fourier 2 0.15 4 180.0 1.45 2 180.0 # c166 GA AUE=0.3903 RMSE=0.4419 TorType=3
+ dihedral_coeff @dihedral:o-no-p2-c2 fourier 1 0.99 2 180.0 # c169 SS AUE=0.2765 RMSE=0.3321 TorType=3
+ dihedral_coeff @dihedral:o-no-p4-c3 fourier 1 0.502 2 180.0 # c171 SS AUE=0.3449 RMSE=0.3960 TorType=3
+ dihedral_coeff @dihedral:o-py-ne-c2 fourier 2 0.9 3 180.0 2.46 1 0.0 # c107 GA AUE=0.4990 RMSE=0.6000 TorType=3
+ dihedral_coeff @dihedral:o-s4-c3-s4 fourier 1 1.34 1 180.0 # t25 SS AUE=1.1411 RMSE=1.4982 TorType=3
+ dihedral_coeff @dihedral:o-s6-c3-s6 fourier 1 0.092 3 0.0 # t24 SS AUE=0.4257 RMSE=0.4949 TorType=3
+ dihedral_coeff @dihedral:os-c-c3-c fourier 2 2.0 2 180.0 1.85 1 180.0 # t42 GA AUE=0.4321 RMSE=0.5299 TorType=3
+ dihedral_coeff @dihedral:os-p3-os-c3 fourier 1 2.04 2 0.0 # c189 SS AUE=1.0926 RMSE=1.3514 TorType=3
+ dihedral_coeff @dihedral:os-p5-n3-c3 fourier 1 5.0 2 180.0 # c122 SS AUE=2.8241 RMSE=3.6042 TorType=3
+ dihedral_coeff @dihedral:os-p5-n4-c3 fourier 1 0.143 3 0.0 # c136 SS AUE=0.4630 RMSE=0.6433 TorType=3
+ dihedral_coeff @dihedral:os-p5-na-cc fourier 1 2.18 2 180.0 # c149 SS AUE=0.6556 RMSE=0.9113 TorType=3
+ dihedral_coeff @dihedral:os-p5-nh-c2 fourier 1 0.5 2 0.0 # set3_17 SS AUE=0.9578 RMSE=1.1771 TorType=3
+ dihedral_coeff @dihedral:os-p5-no-o fourier 2 2.733 2 0.0 0.317 3 0.0 # c172 GA AUE=0.6484 RMSE=0.8206 TorType=3
+ dihedral_coeff @dihedral:os-p5-p3-c3 fourier 1 2.005 2 180.0 # c206 SS AUE=1.1482 RMSE=1.4324 TorType=3
+ dihedral_coeff @dihedral:os-p5-ss-c3 fourier 1 4.467 2 180.0 # c219 SS AUE=0.9050 RMSE=1.1227 TorType=3
+ dihedral_coeff @dihedral:os-py-ca-ca fourier 1 1.8 2 180.0 # c74 SS AUE=0.8528 RMSE=1.0796 TorType=3
+ dihedral_coeff @dihedral:os-py-ce-c2 fourier 1 1.767 2 180.0 # c37 SS AUE=0.8275 RMSE=1.0644 TorType=3
+ dihedral_coeff @dihedral:os-py-ce-c3 fourier 1 4.2 2 180.0 # set1_17 SS AUE=0.9222 RMSE=1.1571 TorType=3
+ dihedral_coeff @dihedral:os-py-pe-c2 fourier 1 2.567 1 0.0 # c199 SS AUE=0.6931 RMSE=0.8807 TorType=3
+ dihedral_coeff @dihedral:os-py-py-c3 fourier 1 0.386 2 0.0 # c212 SS AUE=0.6618 RMSE=0.8385 TorType=3
+ dihedral_coeff @dihedral:os-py-py-os fourier 1 0.387 2 0.0 # c217 SS AUE=0.6636 RMSE=1.0913 TorType=3
+ dihedral_coeff @dihedral:os-py-sx-c3 fourier 1 0.348 3 0.0 # c220 SS AUE=0.6436 RMSE=0.8137 TorType=3
+ dihedral_coeff @dihedral:os-py-sy-c3 fourier 2 2.86 2 0.0 0.38 1 0.0 # c221 GA AUE=1.1694 RMSE=1.4143 TorType=3
+ dihedral_coeff @dihedral:p3-c3-p3-hp fourier 1 0.215 3 0.0 # t19 SS AUE=1.0811 RMSE=1.2418 TorType=3
+ dihedral_coeff @dihedral:s-c-c3-c fourier 1 0.332 2 180.0 # t10 SS AUE=0.9021 RMSE=1.2368 TorType=3
+ dihedral_coeff @dihedral:sh-c3-c3-n fourier 1 0.21 3 0.0 # p4 SS AUE=1.1296 RMSE=1.3941 TorType=3
+ dihedral_coeff @dihedral:sh-c3-sh-hs fourier 1 0.083 3 0.0 # t22 SS AUE=0.4554 RMSE=0.5406 TorType=3
+ dihedral_coeff @dihedral:ss-c3-ss-c3 fourier 1 0.497 3 0.0 # t23 SS AUE=0.5714 RMSE=0.8553 TorType=3
+ dihedral_coeff @dihedral:c3-c3-ca-ca fourier 1 0.245 2 180.0 # m15,m17 SS AUE=0.2499 RMSE=0.3414 TorType=3
+ dihedral_coeff @dihedral:c3-c3-c-o fourier 3 0.03 2 180.0 0.55 3 180.0 0.74 1 0.0 # sialic1,t37,t41 GA AUE=0.7374 RMSE=0.9897 TorType=3
+ dihedral_coeff @dihedral:c3-c3-os-c3 fourier 3 0.91 3 0.0 1.0 2 0.0 0.0 1 0.0 # lactose1,ccoc GA AUE=1.5236 RMSE=2.4206 TorType=3
+ dihedral_coeff @dihedral:ca-ca-c-o fourier 1 0.5225 2 180.0 # phcooh,t36a SS AUE=0.2702 RMSE=0.3317 TorType=3
+ dihedral_coeff @dihedral:o-c-c3-c fourier 2 1.36 1 0.0 0.18 3 180.0 # t6,t7,t8 GA AUE=0.3790 RMSE=0.4991 TorType=3
+ dihedral_coeff @dihedral:os-c3-c-o fourier 3 0.63 2 180.0 1.0 3 180.0 0.08 1 0.0 # iduronic2,t39,t40 GA AUE=1.0545 RMSE=1.4852 TorType=3
+ dihedral_coeff @dihedral:c2-ce-cs-c3 fourier 1 2.18 2 0.0 # set2_2 SS AUE=0.8412 RMSE=1.0280 TorType=3
+ dihedral_coeff @dihedral:c2-ce-c-c3 fourier 1 2.97 2 0.0 # c2 SS AUE=0.5377 RMSE=0.6518 TorType=3
+ dihedral_coeff @dihedral:c2-ce-ce-c2 fourier 1 0.5 2 180.0 # c232,t3 SS AUE=0.7154 RMSE=0.9564 TorType=3
+ dihedral_coeff @dihedral:c2-n-c-c3 fourier 1 0.77 1 180.0 # set3_1 SS AUE=1.1124 RMSE=1.4578 TorType=3
+ dihedral_coeff @dihedral:c2-n-cs-c3 fourier 1 2.833 2 180.0 # set3_27 SS AUE=0.3805 RMSE=0.4661 TorType=3
+ dihedral_coeff @dihedral:c2-ne-c-c3 fourier 1 2.08 1 180.0 # c6 SS AUE=0.4876 RMSE=0.8222 TorType=3
+ dihedral_coeff @dihedral:c2-ne-cs-c3 fourier 1 4.67 1 180.0 # set2_6 SS AUE=1.2531 RMSE=1.5945 TorType=3
+ dihedral_coeff @dihedral:c2-pe-c-c3 fourier 1 1.75 1 180.0 # c14 SS AUE=1.0447 RMSE=1.2490 TorType=3
+ dihedral_coeff @dihedral:c2-pe-cs-c3 fourier 1 2.96 1 180.0 # set2_14 SS AUE=0.8598 RMSE=1.0604 TorType=3
+ dihedral_coeff @dihedral:c3-cs-cs-c3 fourier 1 0.455 2 180.0 # set3_23 SS AUE=0.7278 RMSE=1.0389 TorType=3
+ dihedral_coeff @dihedral:c3-c-c-c3 fourier 1 0.512 2 180.0 # c1 SS AUE=0.2443 RMSE=0.3313 TorType=3
+ dihedral_coeff @dihedral:c3-c-cs-c3 fourier 1 0.8 2 180.0 # set2_1 SS AUE=1.0068 RMSE=1.3922 TorType=3
+ dihedral_coeff @dihedral:c3-c-n-ca fourier 2 0.75 2 180.0 0.5 3 0.0 # c10 GA AUE=1.0418 RMSE=1.1578 TorType=3
+ dihedral_coeff @dihedral:c3-cs-n-ca fourier 1 3.913 2 180.0 # set2_10 SS AUE=1.3234 RMSE=1.7703 TorType=3
+ dihedral_coeff @dihedral:c3-n7-c3-c3 fourier 2 0.02 3 180.0 0.05 2 0.0 # m13 GA AUE=0.3404 RMSE=0.4405 TorType=3
+ dihedral_coeff @dihedral:c3-n3-c3-c3 fourier 2 0.58 3 0.0 0.28 2 180.0 # m14 GA AUE=0.4298 RMSE=0.5205 TorType=3
+ dihedral_coeff @dihedral:c3-n-cs-c3 fourier 2 2.0 2 180.0 2.31 1 0.0 # set2_7 GA AUE=0.7571 RMSE=0.9582 TorType=3
+ dihedral_coeff @dihedral:c3-nu-ca-ca fourier 1 0.55 2 180.0 # c67 SS AUE=0.5825 RMSE=0.8345 TorType=3
+ dihedral_coeff @dihedral:c3-nh-ca-ca fourier 1 0.733 2 180.0 # c64 SS AUE=0.6264 RMSE=0.7797 TorType=3
+ dihedral_coeff @dihedral:c3-os-cs-c3 fourier 3 0.12 1 0.0 3.47 2 180.0 0.73 3 0.0 # set2_13 GA AUE=0.2180 RMSE=0.2948 TorType=3
+ dihedral_coeff @dihedral:c3-p3-c-c3 fourier 1 1.538 2 180.0 # c15 SS AUE=0.3737 RMSE=0.4391 TorType=3
+ dihedral_coeff @dihedral:c3-p3-cs-c3 fourier 1 2.05 2 180.0 # set2_15 SS AUE=0.4669 RMSE=0.6407 TorType=3
+ dihedral_coeff @dihedral:c3-ss-c-c3 fourier 1 2.1 2 180.0 # c19 SS AUE=0.9147 RMSE=1.1012 TorType=3
+ dihedral_coeff @dihedral:c3-ss-cs-c3 fourier 1 3.585 2 180.0 # set2_19 SS AUE=0.3546 RMSE=0.4561 TorType=3
+ dihedral_coeff @dihedral:c3-sx-c-c3 fourier 2 0.95 2 0.0 1.46 1 180.0 # c20 GA AUE=1.4077 RMSE=1.8160 TorType=3
+ dihedral_coeff @dihedral:c3-sx-cs-c3 fourier 2 0.0 2 180.0 0.82 1 180.0 # set2_20 GA AUE=1.3014 RMSE=1.5331 TorType=3
+ dihedral_coeff @dihedral:c3-sy-cs-c3 fourier 1 0.167 2 0.0 # set2_21 SS AUE=0.4320 RMSE=0.5527 TorType=3
+ dihedral_coeff @dihedral:c3-sy-c-c3 fourier 1 0.833 2 0.0 # c21 SS AUE=1.1437 RMSE=1.4496 TorType=3
+ dihedral_coeff @dihedral:ca-ca-c-c3 fourier 1 0.552 2 180.0 # c4 SS AUE=0.2254 RMSE=0.3313 TorType=3
+ dihedral_coeff @dihedral:ca-ca-cs-c3 fourier 1 0.63 2 180.0 # set2_4 SS AUE=0.2690 RMSE=0.3277 TorType=3
+ dihedral_coeff @dihedral:c-c3-c3-c3 fourier 1 0.1 3 0.0 # p15,p21 SS AUE=0.6594 RMSE=0.8092 TorType=3
+ dihedral_coeff @dihedral:c-n-cs-c3 fourier 1 0.57 2 0.0 # set2_5 SS AUE=1.0844 RMSE=1.5574 TorType=3
+ dihedral_coeff @dihedral:c-n-c-c3 fourier 2 0.0 2 180.0 1.72 1 180.0 # set3_28 GA AUE=1.6503 RMSE=2.2241 TorType=3
+ dihedral_coeff @dihedral:hc-c3-c-c3 fourier 1 0.0 2 0.0 # c3 SS AUE=0.0845 RMSE=0.1001 TorType=3
+ dihedral_coeff @dihedral:hc-c3-cs-c3 fourier 1 0.665 2 0.0 # set2_3 SS AUE=0.5619 RMSE=0.7242 TorType=3
+ dihedral_coeff @dihedral:hn-n4-c-c3 fourier 2 1.025 2 180.0 0.365 4 180.0 # c8 GA AUE=0.2852 RMSE=0.3192 TorType=3
+ dihedral_coeff @dihedral:hn-n4-cs-c3 fourier 2 0.95 2 180.0 0.745 4 0.0 # set2_8 GA AUE=0.7027 RMSE=0.8556 TorType=3
+ dihedral_coeff @dihedral:ho-oh-c-c3 fourier 1 1.78 2 180.0 # c12 SS AUE=0.3293 RMSE=0.3814 TorType=3
+ dihedral_coeff @dihedral:ho-oh-cs-c3 fourier 1 2.92 2 180.0 # set2_12 SS AUE=0.3286 RMSE=0.4081 TorType=3
+ dihedral_coeff @dihedral:hs-sh-cs-c3 fourier 2 2.69 2 180.0 1.39 1 180.0 # set2_18 GA AUE=0.2516 RMSE=0.2978 TorType=3
+ dihedral_coeff @dihedral:o-n-c-c3 fourier 1 0.37 2 180.0 # c11 SS AUE=0.3392 RMSE=0.4173 TorType=3
+ dihedral_coeff @dihedral:o-n-cs-c3 fourier 1 0.52 2 0.0 # set2_11 SS AUE=0.2859 RMSE=0.3263 TorType=3
+ dihedral_coeff @dihedral:o-p5-c3-p5 fourier 2 2.59 2 180.0 3.17 1 0.0 # t20 GA AUE=1.4330 RMSE=1.6847 TorType=3
+ dihedral_coeff @dihedral:os-py-c-c3 fourier 1 2.37 2 0.0 # c17 SS AUE=1.1966 RMSE=1.4736 TorType=3
+ dihedral_coeff @dihedral:os-py-cs-c3 fourier 1 0.5 2 0.0 # set2_17 SS AUE=0.8458 RMSE=1.0943 TorType=3
+ } # (end of dihedral_coeffs)
+
+ write_once("Data Dihedrals By Type") {
+ @dihedral:X-c-c-X @atom:* @atom:c @atom:c @atom:*
+ @dihedral:X-c-c1-X @atom:* @atom:c @atom:c1 @atom:*
+ @dihedral:X-c-cg-X @atom:* @atom:c @atom:cg @atom:*
+ @dihedral:X-c-ch-X @atom:* @atom:c @atom:ch @atom:*
+ @dihedral:X-c-c2-X @atom:* @atom:c @atom:c2 @atom:*
+ @dihedral:X-c-cu-X @atom:* @atom:c @atom:cu @atom:*
+ @dihedral:X-c-cv-X @atom:* @atom:c @atom:cv @atom:*
+ @dihedral:X-c-ce-X @atom:* @atom:c @atom:ce @atom:*
+ @dihedral:X-c-cf-X @atom:* @atom:c @atom:cf @atom:*
+ @dihedral:X-c-c3-X @atom:* @atom:c @atom:c3 @atom:*
+ @dihedral:X-c-cx-X @atom:* @atom:c @atom:cx @atom:*
+ @dihedral:X-c-cy-X @atom:* @atom:c @atom:cy @atom:*
+ @dihedral:X-c-ca-X @atom:* @atom:c @atom:ca @atom:*
+ @dihedral:X-c-cc-X @atom:* @atom:c @atom:cc @atom:*
+ @dihedral:X-c-cd-X @atom:* @atom:c @atom:cd @atom:*
+ @dihedral:X-c-n-X @atom:* @atom:c @atom:n @atom:*
+ @dihedral:X-c-n2-X @atom:* @atom:c @atom:n2 @atom:*
+ @dihedral:X-c-nc-X @atom:* @atom:c @atom:nc @atom:*
+ @dihedral:X-c-nd-X @atom:* @atom:c @atom:nd @atom:*
+ @dihedral:X-c-ne-X @atom:* @atom:c @atom:ne @atom:*
+ @dihedral:X-c-nf-X @atom:* @atom:c @atom:nf @atom:*
+ @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:*
+ @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:*
+ @dihedral:X-c-no-X @atom:* @atom:c @atom:no @atom:*
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+ @dihedral:X-py-py-X @atom:* @atom:py @atom:py @atom:*
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+ @dihedral:X-py-sx-X @atom:* @atom:py @atom:sx @atom:*
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+ @dihedral:X-cf-pe-X @atom:* @atom:cf @atom:pe @atom:*
+ @dihedral:X-nd-os-X @atom:* @atom:nd @atom:os @atom:*
+ @dihedral:X-nd-ss-X @atom:* @atom:nd @atom:ss @atom:*
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+ @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os
+ @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os
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+ @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh
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+ @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f
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+ @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl
+ @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br
+ @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br
+ @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os
+ @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os
+ @dihedral:c3-n4-c3-ca @atom:c3 @atom:n4 @atom:c3 @atom:ca
+ @dihedral:c3-n4-c3-ca @atom:c3 @atom:n4 @atom:c3 @atom:ca
+ @dihedral:oh-c3-c3-n4 @atom:oh @atom:c3 @atom:c3 @atom:n4
+ @dihedral:oh-c3-c3-n4 @atom:oh @atom:c3 @atom:c3 @atom:n4
+ @dihedral:c3-c3-n4-c3 @atom:c3 @atom:c3 @atom:n4 @atom:c3
+ @dihedral:c3-c-os-p5 @atom:c3 @atom:c @atom:os @atom:p5
+ @dihedral:c3-c-os-p5 @atom:c3 @atom:c @atom:os @atom:p5
+ @dihedral:c-os-p5-o @atom:c @atom:os @atom:p5 @atom:o
+ @dihedral:c-os-p5-o @atom:c @atom:os @atom:p5 @atom:o
+ @dihedral:c-os-p5-o @atom:c @atom:os @atom:p5 @atom:o
+ @dihedral:c3-c3-os-p5 @atom:c3 @atom:c3 @atom:os @atom:p5
+ @dihedral:c3-c3-os-p5 @atom:c3 @atom:c3 @atom:os @atom:p5
+ @dihedral:c3-os-p5-o @atom:c3 @atom:os @atom:p5 @atom:o
+ @dihedral:c3-os-p5-o @atom:c3 @atom:os @atom:p5 @atom:o
+ @dihedral:ca-ca-os-p5 @atom:ca @atom:ca @atom:os @atom:p5
+ @dihedral:ca-os-p5-o @atom:ca @atom:os @atom:p5 @atom:o
+ @dihedral:ca-os-p5-o @atom:ca @atom:os @atom:p5 @atom:o
+ @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br
+ @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br
+ @dihedral:c-n-c2-c2 @atom:c @atom:n @atom:c2 @atom:c2
+ @dihedral:c-n-c2-c2 @atom:c @atom:n @atom:c2 @atom:c2
+ @dihedral:c3-ss-c2-c2 @atom:c3 @atom:ss @atom:c2 @atom:c2
+ @dihedral:c3-ss-c2-c2 @atom:c3 @atom:ss @atom:c2 @atom:c2
+ @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3
+ @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3
+ @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3
+ @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3
+ @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3
+ @dihedral:n-c-c3-c3 @atom:n @atom:c @atom:c3 @atom:c3
+ @dihedral:n-c-c3-c3 @atom:n @atom:c @atom:c3 @atom:c3
+ @dihedral:c3-os-c3-c3 @atom:c3 @atom:os @atom:c3 @atom:c3
+ @dihedral:c3-os-c3-c3 @atom:c3 @atom:os @atom:c3 @atom:c3
+ @dihedral:ca-nh-n3-c3 @atom:ca @atom:nh @atom:n3 @atom:c3
+ @dihedral:hs-sh-ss-c3 @atom:hs @atom:sh @atom:ss @atom:c3
+ @dihedral:hs-sh-ss-c3 @atom:hs @atom:sh @atom:ss @atom:c3
+ @dihedral:ho-oh-nh-ca @atom:ho @atom:oh @atom:nh @atom:ca
+ @dihedral:ho-oh-nh-ca @atom:ho @atom:oh @atom:nh @atom:ca
+ @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl
+ @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl
+ @dihedral:c-n-c3-c3 @atom:c @atom:n @atom:c3 @atom:c3
+ @dihedral:c-n-c3-c3 @atom:c @atom:n @atom:c3 @atom:c3
+ @dihedral:c-n-c3-c3 @atom:c @atom:n @atom:c3 @atom:c3
+ @dihedral:c2-p2-n-c @atom:c2 @atom:p2 @atom:n @atom:c
+ @dihedral:c2-p2-n-c @atom:c2 @atom:p2 @atom:n @atom:c
+ @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f
+ @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f
+ @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2
+ @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2
+ @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br
+ @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br
+ @dihedral:hc-c3-c3-c3 @atom:hc @atom:c3 @atom:c3 @atom:c3
+ @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl
+ @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl
+ @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f
+ @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f
+ @dihedral:hc-c3-c3-hc @atom:hc @atom:c3 @atom:c3 @atom:hc
+ @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh
+ @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh
+ @dihedral:n-c-c3-n @atom:n @atom:c @atom:c3 @atom:n
+ @dihedral:n-c-c3-n @atom:n @atom:c @atom:c3 @atom:n
+ @dihedral:oh-c3-c3-os @atom:oh @atom:c3 @atom:c3 @atom:os
+ @dihedral:oh-c3-c3-os @atom:oh @atom:c3 @atom:c3 @atom:os
+ @dihedral:oh-c3-c3-os @atom:oh @atom:c3 @atom:c3 @atom:os
+ @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3
+ @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3
+ @dihedral:c3-n-c-c3 @atom:c3 @atom:n @atom:c @atom:c3
+ @dihedral:c3-n-c-c3 @atom:c3 @atom:n @atom:c @atom:c3
+ @dihedral:c3-os-c-c3 @atom:c3 @atom:os @atom:c @atom:c3
+ @dihedral:c3-os-c-c3 @atom:c3 @atom:os @atom:c @atom:c3
+ @dihedral:c3-os-c-c3 @atom:c3 @atom:os @atom:c @atom:c3
+ @dihedral:hs-sh-c-c3 @atom:hs @atom:sh @atom:c @atom:c3
+ @dihedral:hs-sh-c-c3 @atom:hs @atom:sh @atom:c @atom:c3
+ @dihedral:os-c3-os-c3 @atom:os @atom:c3 @atom:os @atom:c3
+ @dihedral:os-c3-os-c3 @atom:os @atom:c3 @atom:os @atom:c3
+ @dihedral:os-c3-os-c3 @atom:os @atom:c3 @atom:os @atom:c3
+ @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3
+ @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3
+ @dihedral:o-c-c3-hc @atom:o @atom:c @atom:c3 @atom:hc
+ @dihedral:o-c-c3-hc @atom:o @atom:c @atom:c3 @atom:hc
+ @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3
+ @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh
+ @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh
+ @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os
+ @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os
+ @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os
+ @dihedral:c1-c1-c3-c1 @atom:c1 @atom:c1 @atom:c3 @atom:c1
+ @dihedral:c2-c2-c3-c2 @atom:c2 @atom:c2 @atom:c3 @atom:c2
+ @dihedral:c2-ce-ca-ca @atom:c2 @atom:ce @atom:ca @atom:ca
+ @dihedral:c2-ce-ce-c3 @atom:c2 @atom:ce @atom:ce @atom:c3
+ @dihedral:c2-cf-cd-cc @atom:c2 @atom:cf @atom:cd @atom:cc
+ @dihedral:c2-n2-c3-n2 @atom:c2 @atom:n2 @atom:c3 @atom:n2
+ @dihedral:c2-n2-c3-n2 @atom:c2 @atom:n2 @atom:c3 @atom:n2
+ @dihedral:c2-n2-na-cd @atom:c2 @atom:n2 @atom:na @atom:cd
+ @dihedral:c2-n2-n-c @atom:c2 @atom:n2 @atom:n @atom:c
+ @dihedral:c2-n2-nh-c2 @atom:c2 @atom:n2 @atom:nh @atom:c2
+ @dihedral:c2-ne-ca-ca @atom:c2 @atom:ne @atom:ca @atom:ca
+ @dihedral:c2-ne-ce-c2 @atom:c2 @atom:ne @atom:ce @atom:c2
+ @dihedral:c2-ne-ce-c3 @atom:c2 @atom:ne @atom:ce @atom:c3
+ @dihedral:c2-nh-c2-c2 @atom:c2 @atom:nh @atom:c2 @atom:c2
+ @dihedral:c2-nh-c2-c3 @atom:c2 @atom:nh @atom:c2 @atom:c3
+ @dihedral:c2-nh-c3-h1 @atom:c2 @atom:nh @atom:c3 @atom:h1
+ @dihedral:c2-nh-ca-ca @atom:c2 @atom:nh @atom:ca @atom:ca
+ @dihedral:c2-nh-nh-c2 @atom:c2 @atom:nh @atom:nh @atom:c2
+ @dihedral:c2-p2-c3-p2 @atom:c2 @atom:p2 @atom:c3 @atom:p2
+ @dihedral:c2-p2-n4-hn @atom:c2 @atom:p2 @atom:n4 @atom:hn
+ @dihedral:c2-p2-na-cc @atom:c2 @atom:p2 @atom:na @atom:cc
+ @dihedral:c2-p2-nh-c2 @atom:c2 @atom:p2 @atom:nh @atom:c2
+ @dihedral:c2-p2-nh-c3 @atom:c2 @atom:p2 @atom:nh @atom:c3
+ @dihedral:c2-p2-nh-ca @atom:c2 @atom:p2 @atom:nh @atom:ca
+ @dihedral:c2-pe-ca-ca @atom:c2 @atom:pe @atom:ca @atom:ca
+ @dihedral:c2-pe-ce-c2 @atom:c2 @atom:pe @atom:ce @atom:c2
+ @dihedral:c2-pe-ce-c3 @atom:c2 @atom:pe @atom:ce @atom:c3
+ @dihedral:c2-pe-ne-c2 @atom:c2 @atom:pe @atom:ne @atom:c2
+ @dihedral:c2-pe-pe-c2 @atom:c2 @atom:pe @atom:pe @atom:c2
+ @dihedral:c3-c2-nh-ca @atom:c3 @atom:c2 @atom:nh @atom:ca
+ @dihedral:c3-c2-nh-ca @atom:c3 @atom:c2 @atom:nh @atom:ca
+ @dihedral:c3-c3-c3-hc @atom:c3 @atom:c3 @atom:c3 @atom:hc
+ @dihedral:c3-c3-cc-ca @atom:c3 @atom:c3 @atom:cc @atom:ca
+ @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c
+ @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c
+ @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c
+ @dihedral:c3-c-c3-c3 @atom:c3 @atom:c @atom:c3 @atom:c3
+ @dihedral:c3-c-ce-c3 @atom:c3 @atom:c @atom:ce @atom:c3
+ @dihedral:c3-ce-ce-c3 @atom:c3 @atom:ce @atom:ce @atom:c3
+ @dihedral:c3-n2-c2-c3 @atom:c3 @atom:n2 @atom:c2 @atom:c3
+ @dihedral:c3-n3-n3-c3 @atom:c3 @atom:n3 @atom:n3 @atom:c3
+ @dihedral:c3-n3-nh-c2 @atom:c3 @atom:n3 @atom:nh @atom:c2
+ @dihedral:c3-n4-ca-ca @atom:c3 @atom:n4 @atom:ca @atom:ca
+ @dihedral:c3-n4-n4-c3 @atom:c3 @atom:n4 @atom:n4 @atom:c3
+ @dihedral:c3-nh-c2-c2 @atom:c3 @atom:nh @atom:c2 @atom:c2
+ @dihedral:c3-nh-c2-c2 @atom:c3 @atom:nh @atom:c2 @atom:c2
+ @dihedral:c3-nh-c2-c3 @atom:c3 @atom:nh @atom:c2 @atom:c3
+ @dihedral:c3-os-c2-c2 @atom:c3 @atom:os @atom:c2 @atom:c2
+ @dihedral:c3-os-c2-c2 @atom:c3 @atom:os @atom:c2 @atom:c2
+ @dihedral:c3-os-c2-c3 @atom:c3 @atom:os @atom:c2 @atom:c3
+ @dihedral:c3-os-c3-h1 @atom:c3 @atom:os @atom:c3 @atom:h1
+ @dihedral:c3-os-ca-ca @atom:c3 @atom:os @atom:ca @atom:ca
+ @dihedral:c3-os-n2-c2 @atom:c3 @atom:os @atom:n2 @atom:c2
+ @dihedral:c3-os-n2-c2 @atom:c3 @atom:os @atom:n2 @atom:c2
+ @dihedral:c3-os-n3-c3 @atom:c3 @atom:os @atom:n3 @atom:c3
+ @dihedral:c3-os-n4-c3 @atom:c3 @atom:os @atom:n4 @atom:c3
+ @dihedral:c3-os-na-cc @atom:c3 @atom:os @atom:na @atom:cc
+ @dihedral:c3-os-n-c @atom:c3 @atom:os @atom:n @atom:c
+ @dihedral:c3-os-nh-c2 @atom:c3 @atom:os @atom:nh @atom:c2
+ @dihedral:c3-os-nh-ca @atom:c3 @atom:os @atom:nh @atom:ca
+ @dihedral:c3-os-no-o @atom:c3 @atom:os @atom:no @atom:o
+ @dihedral:c3-os-oh-ho @atom:c3 @atom:os @atom:oh @atom:ho
+ @dihedral:c3-os-os-c3 @atom:c3 @atom:os @atom:os @atom:c3
+ @dihedral:c3-os-p2-c2 @atom:c3 @atom:os @atom:p2 @atom:c2
+ @dihedral:c3-os-p2-c2 @atom:c3 @atom:os @atom:p2 @atom:c2
+ @dihedral:c3-p3-c2-c2 @atom:c3 @atom:p3 @atom:c2 @atom:c2
+ @dihedral:c3-p3-c2-c3 @atom:c3 @atom:p3 @atom:c2 @atom:c3
+ @dihedral:c3-p3-ca-ca @atom:c3 @atom:p3 @atom:ca @atom:ca
+ @dihedral:c3-p3-n2-c2 @atom:c3 @atom:p3 @atom:n2 @atom:c2
+ @dihedral:c3-p3-n3-c3 @atom:c3 @atom:p3 @atom:n3 @atom:c3
+ @dihedral:c3-p3-n4-c3 @atom:c3 @atom:p3 @atom:n4 @atom:c3
+ @dihedral:c3-p3-na-cc @atom:c3 @atom:p3 @atom:na @atom:cc
+ @dihedral:c3-p3-n-c @atom:c3 @atom:p3 @atom:n @atom:c
+ @dihedral:c3-p3-nh-c2 @atom:c3 @atom:p3 @atom:nh @atom:c2
+ @dihedral:c3-p3-no-o @atom:c3 @atom:p3 @atom:no @atom:o
+ @dihedral:c3-p3-oh-ho @atom:c3 @atom:p3 @atom:oh @atom:ho
+ @dihedral:c3-p3-p2-c2 @atom:c3 @atom:p3 @atom:p2 @atom:c2
+ @dihedral:c3-p3-p3-c3 @atom:c3 @atom:p3 @atom:p3 @atom:c3
+ @dihedral:c3-p4-n3-c3 @atom:c3 @atom:p4 @atom:n3 @atom:c3
+ @dihedral:c3-p4-n4-hn @atom:c3 @atom:p4 @atom:n4 @atom:hn
+ @dihedral:c3-p4-na-cc @atom:c3 @atom:p4 @atom:na @atom:cc
+ @dihedral:c3-p4-na-cc @atom:c3 @atom:p4 @atom:na @atom:cc
+ @dihedral:c3-p4-nh-c2 @atom:c3 @atom:p4 @atom:nh @atom:c2
+ @dihedral:c3-p4-nh-ca @atom:c3 @atom:p4 @atom:nh @atom:ca
+ @dihedral:c3-p4-nh-ca @atom:c3 @atom:p4 @atom:nh @atom:ca
+ @dihedral:c3-p4-os-c3 @atom:c3 @atom:p4 @atom:os @atom:c3
+ @dihedral:c3-p4-p3-c3 @atom:c3 @atom:p4 @atom:p3 @atom:c3
+ @dihedral:c3-px-ca-ca @atom:c3 @atom:px @atom:ca @atom:ca
+ @dihedral:c3-px-c-c3 @atom:c3 @atom:px @atom:c @atom:c3
+ @dihedral:c3-px-c-c3 @atom:c3 @atom:px @atom:c @atom:c3
+ @dihedral:c3-px-ce-c2 @atom:c3 @atom:px @atom:ce @atom:c2
+ @dihedral:c3-px-ce-c3 @atom:c3 @atom:px @atom:ce @atom:c3
+ @dihedral:c3-px-ne-c2 @atom:c3 @atom:px @atom:ne @atom:c2
+ @dihedral:c3-px-ne-c2 @atom:c3 @atom:px @atom:ne @atom:c2
+ @dihedral:c3-px-pe-c2 @atom:c3 @atom:px @atom:pe @atom:c2
+ @dihedral:c3-s4-c3-h1 @atom:c3 @atom:s4 @atom:c3 @atom:h1
+ @dihedral:c3-s4-n3-c3 @atom:c3 @atom:s4 @atom:n3 @atom:c3
+ @dihedral:c3-s4-n4-c3 @atom:c3 @atom:s4 @atom:n4 @atom:c3
+ @dihedral:c3-s4-na-cc @atom:c3 @atom:s4 @atom:na @atom:cc
+ @dihedral:c3-s4-nh-c2 @atom:c3 @atom:s4 @atom:nh @atom:c2
+ @dihedral:c3-s4-nh-c2 @atom:c3 @atom:s4 @atom:nh @atom:c2
+ @dihedral:c3-s4-nh-c2 @atom:c3 @atom:s4 @atom:nh @atom:c2
+ @dihedral:c3-s4-no-o @atom:c3 @atom:s4 @atom:no @atom:o
+ @dihedral:c3-s4-oh-ho @atom:c3 @atom:s4 @atom:oh @atom:ho
+ @dihedral:c3-s4-os-c3 @atom:c3 @atom:s4 @atom:os @atom:c3
+ @dihedral:c3-s4-p3-c3 @atom:c3 @atom:s4 @atom:p3 @atom:c3
+ @dihedral:c3-s4-sh-hs @atom:c3 @atom:s4 @atom:sh @atom:hs
+ @dihedral:c3-s4-sh-hs @atom:c3 @atom:s4 @atom:sh @atom:hs
+ @dihedral:c3-s4-ss-c3 @atom:c3 @atom:s4 @atom:ss @atom:c3
+ @dihedral:c3-s6-c3-h1 @atom:c3 @atom:s6 @atom:c3 @atom:h1
+ @dihedral:c3-s6-n3-c3 @atom:c3 @atom:s6 @atom:n3 @atom:c3
+ @dihedral:c3-s6-n4-c3 @atom:c3 @atom:s6 @atom:n4 @atom:c3
+ @dihedral:c3-s6-na-cc @atom:c3 @atom:s6 @atom:na @atom:cc
+ @dihedral:c3-s6-n-c @atom:c3 @atom:s6 @atom:n @atom:c
+ @dihedral:c3-s6-nh-c2 @atom:c3 @atom:s6 @atom:nh @atom:c2
+ @dihedral:c3-s6-no-o @atom:c3 @atom:s6 @atom:no @atom:o
+ @dihedral:c3-s6-oh-ho @atom:c3 @atom:s6 @atom:oh @atom:ho
+ @dihedral:c3-s6-os-c3 @atom:c3 @atom:s6 @atom:os @atom:c3
+ @dihedral:c3-s6-p3-c3 @atom:c3 @atom:s6 @atom:p3 @atom:c3
+ @dihedral:c3-s6-sh-hs @atom:c3 @atom:s6 @atom:sh @atom:hs
+ @dihedral:c3-s6-ss-c3 @atom:c3 @atom:s6 @atom:ss @atom:c3
+ @dihedral:c3-ss-c2-c3 @atom:c3 @atom:ss @atom:c2 @atom:c3
+ @dihedral:c3-ss-c3-c3 @atom:c3 @atom:ss @atom:c3 @atom:c3
+ @dihedral:c3-ss-c3-h1 @atom:c3 @atom:ss @atom:c3 @atom:h1
+ @dihedral:c3-ss-ca-ca @atom:c3 @atom:ss @atom:ca @atom:ca
+ @dihedral:c3-ss-n2-c2 @atom:c3 @atom:ss @atom:n2 @atom:c2
+ @dihedral:c3-ss-n2-c2 @atom:c3 @atom:ss @atom:n2 @atom:c2
+ @dihedral:c3-ss-n3-c3 @atom:c3 @atom:ss @atom:n3 @atom:c3
+ @dihedral:c3-ss-n4-c3 @atom:c3 @atom:ss @atom:n4 @atom:c3
+ @dihedral:c3-ss-n-c @atom:c3 @atom:ss @atom:n @atom:c
+ @dihedral:c3-ss-nh-c2 @atom:c3 @atom:ss @atom:nh @atom:c2
+ @dihedral:c3-ss-no-o @atom:c3 @atom:ss @atom:no @atom:o
+ @dihedral:c3-ss-oh-ho @atom:c3 @atom:ss @atom:oh @atom:ho
+ @dihedral:c3-ss-os-c3 @atom:c3 @atom:ss @atom:os @atom:c3
+ @dihedral:c3-ss-p2-c2 @atom:c3 @atom:ss @atom:p2 @atom:c2
+ @dihedral:c3-ss-p3-c3 @atom:c3 @atom:ss @atom:p3 @atom:c3
+ @dihedral:c3-ss-p4-c3 @atom:c3 @atom:ss @atom:p4 @atom:c3
+ @dihedral:c3-sx-ca-ca @atom:c3 @atom:sx @atom:ca @atom:ca
+ @dihedral:c3-sx-ce-c2 @atom:c3 @atom:sx @atom:ce @atom:c2
+ @dihedral:c3-sx-ce-c2 @atom:c3 @atom:sx @atom:ce @atom:c2
+ @dihedral:c3-sx-ce-c3 @atom:c3 @atom:sx @atom:ce @atom:c3
+ @dihedral:c3-sx-ce-c3 @atom:c3 @atom:sx @atom:ce @atom:c3
+ @dihedral:c3-sx-ce-c3 @atom:c3 @atom:sx @atom:ce @atom:c3
+ @dihedral:c3-sx-ne-c2 @atom:c3 @atom:sx @atom:ne @atom:c2
+ @dihedral:c3-sx-ne-c2 @atom:c3 @atom:sx @atom:ne @atom:c2
+ @dihedral:c3-sx-pe-c2 @atom:c3 @atom:sx @atom:pe @atom:c2
+ @dihedral:c3-sx-px-c3 @atom:c3 @atom:sx @atom:px @atom:c3
+ @dihedral:c3-sx-sx-c3 @atom:c3 @atom:sx @atom:sx @atom:c3
+ @dihedral:c3-sx-sy-c3 @atom:c3 @atom:sx @atom:sy @atom:c3
+ @dihedral:c3-sy-ca-ca @atom:c3 @atom:sy @atom:ca @atom:ca
+ @dihedral:c3-sy-ce-c2 @atom:c3 @atom:sy @atom:ce @atom:c2
+ @dihedral:c3-sy-ce-c3 @atom:c3 @atom:sy @atom:ce @atom:c3
+ @dihedral:c3-sy-ce-c3 @atom:c3 @atom:sy @atom:ce @atom:c3
+ @dihedral:c3-sy-ce-c3 @atom:c3 @atom:sy @atom:ce @atom:c3
+ @dihedral:c3-sy-ne-c2 @atom:c3 @atom:sy @atom:ne @atom:c2
+ @dihedral:c3-sy-ne-c2 @atom:c3 @atom:sy @atom:ne @atom:c2
+ @dihedral:c3-sy-pe-c2 @atom:c3 @atom:sy @atom:pe @atom:c2
+ @dihedral:c3-sy-px-c3 @atom:c3 @atom:sy @atom:px @atom:c3
+ @dihedral:c3-sy-sy-c3 @atom:c3 @atom:sy @atom:sy @atom:c3
+ @dihedral:ca-c3-c3-c @atom:ca @atom:c3 @atom:c3 @atom:c
+ @dihedral:ca-c3-c3-n @atom:ca @atom:c3 @atom:c3 @atom:n
+ @dihedral:ca-ca-c3-ca @atom:ca @atom:ca @atom:c3 @atom:ca
+ @dihedral:ca-ca-ce-c2 @atom:ca @atom:ca @atom:ce @atom:c2
+ @dihedral:ca-ca-ce-c3 @atom:ca @atom:ca @atom:ce @atom:c3
+ @dihedral:ca-ca-os-c @atom:ca @atom:ca @atom:os @atom:c
+ @dihedral:ca-cf-ce-ca @atom:ca @atom:cf @atom:ce @atom:ca
+ @dihedral:ca-c-os-c3 @atom:ca @atom:c @atom:os @atom:c3
+ @dihedral:ca-cp-cp-ca @atom:ca @atom:cp @atom:cp @atom:ca
+ @dihedral:ca-nh-c2-c2 @atom:ca @atom:nh @atom:c2 @atom:c2
+ @dihedral:ca-nh-n2-c2 @atom:ca @atom:nh @atom:n2 @atom:c2
+ @dihedral:ca-nh-n2-c2 @atom:ca @atom:nh @atom:n2 @atom:c2
+ @dihedral:ca-nh-n2-c2 @atom:ca @atom:nh @atom:n2 @atom:c2
+ @dihedral:ca-nh-n4-c3 @atom:ca @atom:nh @atom:n4 @atom:c3
+ @dihedral:ca-nh-na-cd @atom:ca @atom:nh @atom:na @atom:cd
+ @dihedral:ca-nh-n-c @atom:ca @atom:nh @atom:n @atom:c
+ @dihedral:ca-nh-nh-c2 @atom:ca @atom:nh @atom:nh @atom:c2
+ @dihedral:ca-nh-nh-ca @atom:ca @atom:nh @atom:nh @atom:ca
+ @dihedral:ca-nh-no-o @atom:ca @atom:nh @atom:no @atom:o
+ @dihedral:ca-nh-p3-c3 @atom:ca @atom:nh @atom:p3 @atom:c3
+ @dihedral:ca-nh-p3-c3 @atom:ca @atom:nh @atom:p3 @atom:c3
+ @dihedral:ca-nh-p5-os @atom:ca @atom:nh @atom:p5 @atom:os
+ @dihedral:ca-nh-s4-c3 @atom:ca @atom:nh @atom:s4 @atom:c3
+ @dihedral:ca-nh-s4-c3 @atom:ca @atom:nh @atom:s4 @atom:c3
+ @dihedral:ca-nh-s6-c3 @atom:ca @atom:nh @atom:s6 @atom:c3
+ @dihedral:ca-nh-ss-c3 @atom:ca @atom:nh @atom:ss @atom:c3
+ @dihedral:ca-nh-ss-c3 @atom:ca @atom:nh @atom:ss @atom:c3
+ @dihedral:ca-nh-sy-ca @atom:ca @atom:nh @atom:sy @atom:ca
+ @dihedral:ca-nh-sy-ca @atom:ca @atom:nh @atom:sy @atom:ca
+ @dihedral:ca-os-c-o @atom:ca @atom:os @atom:c @atom:o
+ @dihedral:c-c3-c3-n @atom:c @atom:c3 @atom:c3 @atom:n
+ @dihedral:c-c3-n-c @atom:c @atom:c3 @atom:n @atom:c
+ @dihedral:c-c3-n-c @atom:c @atom:c3 @atom:n @atom:c
+ @dihedral:cc-na-c2-c2 @atom:cc @atom:na @atom:c2 @atom:c2
+ @dihedral:cc-na-c2-c3 @atom:cc @atom:na @atom:c2 @atom:c3
+ @dihedral:cc-na-ca-ca @atom:cc @atom:na @atom:ca @atom:ca
+ @dihedral:cc-na-na-cd @atom:cc @atom:na @atom:na @atom:cd
+ @dihedral:cc-na-nh-c2 @atom:cc @atom:na @atom:nh @atom:c2
+ @dihedral:cc-n-c-c3 @atom:cc @atom:n @atom:c @atom:c3
+ @dihedral:cd-cc-c3-c3 @atom:cd @atom:cc @atom:c3 @atom:c3
+ @dihedral:cd-na-c3-na @atom:cd @atom:na @atom:c3 @atom:na
+ @dihedral:c-n-c2-c3 @atom:c @atom:n @atom:c2 @atom:c3
+ @dihedral:c-n-c3-n @atom:c @atom:n @atom:c3 @atom:n
+ @dihedral:c-n-ca-ca @atom:c @atom:n @atom:ca @atom:ca
+ @dihedral:c-n-n-c @atom:c @atom:n @atom:n @atom:c
+ @dihedral:c-n-n-c @atom:c @atom:n @atom:n @atom:c
+ @dihedral:c-n-nh-c2 @atom:c @atom:n @atom:nh @atom:c2
+ @dihedral:c-os-c-c3 @atom:c @atom:os @atom:c @atom:c3
+ @dihedral:cz-nh-c3-c3 @atom:cz @atom:nh @atom:c3 @atom:c3
+ @dihedral:h1-c3-n2-c2 @atom:h1 @atom:c3 @atom:n2 @atom:c2
+ @dihedral:h1-c3-n3-c3 @atom:h1 @atom:c3 @atom:n3 @atom:c3
+ @dihedral:h1-c3-na-cc @atom:h1 @atom:c3 @atom:na @atom:cc
+ @dihedral:h1-c3-n-c @atom:h1 @atom:c3 @atom:n @atom:c
+ @dihedral:h1-c3-nh-ca @atom:h1 @atom:c3 @atom:nh @atom:ca
+ @dihedral:h1-c3-no-o @atom:h1 @atom:c3 @atom:no @atom:o
+ @dihedral:h1-c3-os-p5 @atom:h1 @atom:c3 @atom:os @atom:p5
+ @dihedral:hc-c3-c2-c3 @atom:hc @atom:c3 @atom:c2 @atom:c3
+ @dihedral:hc-c3-c3-i @atom:hc @atom:c3 @atom:c3 @atom:i
+ @dihedral:hc-c3-c3-n3 @atom:hc @atom:c3 @atom:c3 @atom:n3
+ @dihedral:hc-c3-ca-ca @atom:hc @atom:c3 @atom:ca @atom:ca
+ @dihedral:hc-c3-p2-c2 @atom:hc @atom:c3 @atom:p2 @atom:c2
+ @dihedral:hc-c3-p3-c3 @atom:hc @atom:c3 @atom:p3 @atom:c3
+ @dihedral:hc-c3-p4-c3 @atom:hc @atom:c3 @atom:p4 @atom:c3
+ @dihedral:hn-n3-c3-c3 @atom:hn @atom:n3 @atom:c3 @atom:c3
+ @dihedral:hn-n4-c2-c2 @atom:hn @atom:n4 @atom:c2 @atom:c2
+ @dihedral:hn-n4-c2-c3 @atom:hn @atom:n4 @atom:c2 @atom:c3
+ @dihedral:hn-n4-c3-hx @atom:hn @atom:n4 @atom:c3 @atom:hx
+ @dihedral:hn-n4-n2-c2 @atom:hn @atom:n4 @atom:n2 @atom:c2
+ @dihedral:hn-n4-n3-c3 @atom:hn @atom:n4 @atom:n3 @atom:c3
+ @dihedral:hn-n4-na-cd @atom:hn @atom:n4 @atom:na @atom:cd
+ @dihedral:hn-n4-n-c @atom:hn @atom:n4 @atom:n @atom:c
+ @dihedral:hn-n4-nh-c2 @atom:hn @atom:n4 @atom:nh @atom:c2
+ @dihedral:hn-nh-na-cd @atom:hn @atom:nh @atom:na @atom:cd
+ @dihedral:ho-oh-c2-c2 @atom:ho @atom:oh @atom:c2 @atom:c2
+ @dihedral:ho-oh-c2-c3 @atom:ho @atom:oh @atom:c2 @atom:c3
+ @dihedral:ho-oh-c3-h1 @atom:ho @atom:oh @atom:c3 @atom:h1
+ @dihedral:ho-oh-ca-ca @atom:ho @atom:oh @atom:ca @atom:ca
+ @dihedral:ho-oh-n2-c2 @atom:ho @atom:oh @atom:n2 @atom:c2
+ @dihedral:ho-oh-n3-c3 @atom:ho @atom:oh @atom:n3 @atom:c3
+ @dihedral:ho-oh-n4-c3 @atom:ho @atom:oh @atom:n4 @atom:c3
+ @dihedral:ho-oh-na-cc @atom:ho @atom:oh @atom:na @atom:cc
+ @dihedral:ho-oh-nh-c2 @atom:ho @atom:oh @atom:nh @atom:c2
+ @dihedral:ho-oh-no-o @atom:ho @atom:oh @atom:no @atom:o
+ @dihedral:ho-oh-oh-ho @atom:ho @atom:oh @atom:oh @atom:ho
+ @dihedral:ho-oh-p2-c2 @atom:ho @atom:oh @atom:p2 @atom:c2
+ @dihedral:ho-oh-p4-c3 @atom:ho @atom:oh @atom:p4 @atom:c3
+ @dihedral:ho-oh-p5-o @atom:ho @atom:oh @atom:p5 @atom:o
+ @dihedral:hs-sh-c2-c2 @atom:hs @atom:sh @atom:c2 @atom:c2
+ @dihedral:hs-sh-c2-c3 @atom:hs @atom:sh @atom:c2 @atom:c3
+ @dihedral:hs-sh-c3-h1 @atom:hs @atom:sh @atom:c3 @atom:h1
+ @dihedral:hs-sh-ca-ca @atom:hs @atom:sh @atom:ca @atom:ca
+ @dihedral:hs-sh-n2-c2 @atom:hs @atom:sh @atom:n2 @atom:c2
+ @dihedral:hs-sh-n3-c3 @atom:hs @atom:sh @atom:n3 @atom:c3
+ @dihedral:hs-sh-n4-c3 @atom:hs @atom:sh @atom:n4 @atom:c3
+ @dihedral:hs-sh-na-cc @atom:hs @atom:sh @atom:na @atom:cc
+ @dihedral:hs-sh-nh-c2 @atom:hs @atom:sh @atom:nh @atom:c2
+ @dihedral:hs-sh-no-o @atom:hs @atom:sh @atom:no @atom:o
+ @dihedral:hs-sh-oh-ho @atom:hs @atom:sh @atom:oh @atom:ho
+ @dihedral:hs-sh-os-c3 @atom:hs @atom:sh @atom:os @atom:c3
+ @dihedral:hs-sh-p2-c2 @atom:hs @atom:sh @atom:p2 @atom:c2
+ @dihedral:hs-sh-p3-c3 @atom:hs @atom:sh @atom:p3 @atom:c3
+ @dihedral:hs-sh-p4-c3 @atom:hs @atom:sh @atom:p4 @atom:c3
+ @dihedral:hs-sh-p5-os @atom:hs @atom:sh @atom:p5 @atom:os
+ @dihedral:hs-sh-p5-os @atom:hs @atom:sh @atom:p5 @atom:os
+ @dihedral:hs-sh-sh-hs @atom:hs @atom:sh @atom:sh @atom:hs
+ @dihedral:n2-c2-c3-c2 @atom:n2 @atom:c2 @atom:c3 @atom:c2
+ @dihedral:n3-c3-c3-c3 @atom:n3 @atom:c3 @atom:c3 @atom:c3
+ @dihedral:n3-c3-c3-ca @atom:n3 @atom:c3 @atom:c3 @atom:ca
+ @dihedral:n3-c3-n3-hn @atom:n3 @atom:c3 @atom:n3 @atom:hn
+ @dihedral:n4-c3-c3-c3 @atom:n4 @atom:c3 @atom:c3 @atom:c3
+ @dihedral:n4-c3-n4-hn @atom:n4 @atom:c3 @atom:n4 @atom:hn
+ @dihedral:n-c3-c3-c3 @atom:n @atom:c3 @atom:c3 @atom:c3
+ @dihedral:nh-c3-c3-c3 @atom:nh @atom:c3 @atom:c3 @atom:c3
+ @dihedral:o-c-c3-c3 @atom:o @atom:c @atom:c3 @atom:c3
+ @dihedral:oh-c3-c3-c3 @atom:oh @atom:c3 @atom:c3 @atom:c3
+ @dihedral:oh-c3-c3-c @atom:oh @atom:c3 @atom:c3 @atom:c
+ @dihedral:oh-c3-c3-n @atom:oh @atom:c3 @atom:c3 @atom:n
+ @dihedral:oh-c3-oh-ho @atom:oh @atom:c3 @atom:oh @atom:ho
+ @dihedral:o-no-c2-c2 @atom:o @atom:no @atom:c2 @atom:c2
+ @dihedral:o-no-c2-c3 @atom:o @atom:no @atom:c2 @atom:c3
+ @dihedral:o-no-c3-no @atom:o @atom:no @atom:c3 @atom:no
+ @dihedral:o-no-ca-ca @atom:o @atom:no @atom:ca @atom:ca
+ @dihedral:o-no-cd-cc @atom:o @atom:no @atom:cd @atom:cc
+ @dihedral:o-no-n2-c2 @atom:o @atom:no @atom:n2 @atom:c2
+ @dihedral:o-no-n3-c3 @atom:o @atom:no @atom:n3 @atom:c3
+ @dihedral:o-no-n4-c3 @atom:o @atom:no @atom:n4 @atom:c3
+ @dihedral:o-no-na-cc @atom:o @atom:no @atom:na @atom:cc
+ @dihedral:o-no-nh-c2 @atom:o @atom:no @atom:nh @atom:c2
+ @dihedral:o-no-no-o @atom:o @atom:no @atom:no @atom:o
+ @dihedral:o-no-no-o @atom:o @atom:no @atom:no @atom:o
+ @dihedral:o-no-p2-c2 @atom:o @atom:no @atom:p2 @atom:c2
+ @dihedral:o-no-p4-c3 @atom:o @atom:no @atom:p4 @atom:c3
+ @dihedral:o-py-ne-c2 @atom:o @atom:py @atom:ne @atom:c2
+ @dihedral:o-py-ne-c2 @atom:o @atom:py @atom:ne @atom:c2
+ @dihedral:o-s4-c3-s4 @atom:o @atom:s4 @atom:c3 @atom:s4
+ @dihedral:o-s6-c3-s6 @atom:o @atom:s6 @atom:c3 @atom:s6
+ @dihedral:os-c-c3-c @atom:os @atom:c @atom:c3 @atom:c
+ @dihedral:os-c-c3-c @atom:os @atom:c @atom:c3 @atom:c
+ @dihedral:os-p3-os-c3 @atom:os @atom:p3 @atom:os @atom:c3
+ @dihedral:os-p5-n3-c3 @atom:os @atom:p5 @atom:n3 @atom:c3
+ @dihedral:os-p5-n4-c3 @atom:os @atom:p5 @atom:n4 @atom:c3
+ @dihedral:os-p5-na-cc @atom:os @atom:p5 @atom:na @atom:cc
+ @dihedral:os-p5-nh-c2 @atom:os @atom:p5 @atom:nh @atom:c2
+ @dihedral:os-p5-no-o @atom:os @atom:p5 @atom:no @atom:o
+ @dihedral:os-p5-no-o @atom:os @atom:p5 @atom:no @atom:o
+ @dihedral:os-p5-p3-c3 @atom:os @atom:p5 @atom:p3 @atom:c3
+ @dihedral:os-p5-ss-c3 @atom:os @atom:p5 @atom:ss @atom:c3
+ @dihedral:os-py-ca-ca @atom:os @atom:py @atom:ca @atom:ca
+ @dihedral:os-py-ce-c2 @atom:os @atom:py @atom:ce @atom:c2
+ @dihedral:os-py-ce-c3 @atom:os @atom:py @atom:ce @atom:c3
+ @dihedral:os-py-pe-c2 @atom:os @atom:py @atom:pe @atom:c2
+ @dihedral:os-py-py-c3 @atom:os @atom:py @atom:py @atom:c3
+ @dihedral:os-py-py-os @atom:os @atom:py @atom:py @atom:os
+ @dihedral:os-py-sx-c3 @atom:os @atom:py @atom:sx @atom:c3
+ @dihedral:os-py-sy-c3 @atom:os @atom:py @atom:sy @atom:c3
+ @dihedral:os-py-sy-c3 @atom:os @atom:py @atom:sy @atom:c3
+ @dihedral:p3-c3-p3-hp @atom:p3 @atom:c3 @atom:p3 @atom:hp
+ @dihedral:s-c-c3-c @atom:s @atom:c @atom:c3 @atom:c
+ @dihedral:sh-c3-c3-n @atom:sh @atom:c3 @atom:c3 @atom:n
+ @dihedral:sh-c3-sh-hs @atom:sh @atom:c3 @atom:sh @atom:hs
+ @dihedral:ss-c3-ss-c3 @atom:ss @atom:c3 @atom:ss @atom:c3
+ @dihedral:c3-c3-ca-ca @atom:c3 @atom:c3 @atom:ca @atom:ca
+ @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o
+ @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o
+ @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o
+ @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3
+ @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3
+ @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3
+ @dihedral:ca-ca-c-o @atom:ca @atom:ca @atom:c @atom:o
+ @dihedral:o-c-c3-c @atom:o @atom:c @atom:c3 @atom:c
+ @dihedral:o-c-c3-c @atom:o @atom:c @atom:c3 @atom:c
+ @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o
+ @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o
+ @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o
+ @dihedral:c2-ce-cs-c3 @atom:c2 @atom:ce @atom:cs @atom:c3
+ @dihedral:c2-ce-c-c3 @atom:c2 @atom:ce @atom:c @atom:c3
+ @dihedral:c2-ce-ce-c2 @atom:c2 @atom:ce @atom:ce @atom:c2
+ @dihedral:c2-n-c-c3 @atom:c2 @atom:n @atom:c @atom:c3
+ @dihedral:c2-n-cs-c3 @atom:c2 @atom:n @atom:cs @atom:c3
+ @dihedral:c2-ne-c-c3 @atom:c2 @atom:ne @atom:c @atom:c3
+ @dihedral:c2-ne-cs-c3 @atom:c2 @atom:ne @atom:cs @atom:c3
+ @dihedral:c2-pe-c-c3 @atom:c2 @atom:pe @atom:c @atom:c3
+ @dihedral:c2-pe-cs-c3 @atom:c2 @atom:pe @atom:cs @atom:c3
+ @dihedral:c3-cs-cs-c3 @atom:c3 @atom:cs @atom:cs @atom:c3
+ @dihedral:c3-c-c-c3 @atom:c3 @atom:c @atom:c @atom:c3
+ @dihedral:c3-c-cs-c3 @atom:c3 @atom:c @atom:cs @atom:c3
+ @dihedral:c3-c-n-ca @atom:c3 @atom:c @atom:n @atom:ca
+ @dihedral:c3-c-n-ca @atom:c3 @atom:c @atom:n @atom:ca
+ @dihedral:c3-cs-n-ca @atom:c3 @atom:cs @atom:n @atom:ca
+ @dihedral:c3-n7-c3-c3 @atom:c3 @atom:n7 @atom:c3 @atom:c3
+ @dihedral:c3-n7-c3-c3 @atom:c3 @atom:n7 @atom:c3 @atom:c3
+ @dihedral:c3-n3-c3-c3 @atom:c3 @atom:n3 @atom:c3 @atom:c3
+ @dihedral:c3-n3-c3-c3 @atom:c3 @atom:n3 @atom:c3 @atom:c3
+ @dihedral:c3-n-cs-c3 @atom:c3 @atom:n @atom:cs @atom:c3
+ @dihedral:c3-n-cs-c3 @atom:c3 @atom:n @atom:cs @atom:c3
+ @dihedral:c3-nu-ca-ca @atom:c3 @atom:nu @atom:ca @atom:ca
+ @dihedral:c3-nh-ca-ca @atom:c3 @atom:nh @atom:ca @atom:ca
+ @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3
+ @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3
+ @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3
+ @dihedral:c3-p3-c-c3 @atom:c3 @atom:p3 @atom:c @atom:c3
+ @dihedral:c3-p3-cs-c3 @atom:c3 @atom:p3 @atom:cs @atom:c3
+ @dihedral:c3-ss-c-c3 @atom:c3 @atom:ss @atom:c @atom:c3
+ @dihedral:c3-ss-cs-c3 @atom:c3 @atom:ss @atom:cs @atom:c3
+ @dihedral:c3-sx-c-c3 @atom:c3 @atom:sx @atom:c @atom:c3
+ @dihedral:c3-sx-c-c3 @atom:c3 @atom:sx @atom:c @atom:c3
+ @dihedral:c3-sx-cs-c3 @atom:c3 @atom:sx @atom:cs @atom:c3
+ @dihedral:c3-sx-cs-c3 @atom:c3 @atom:sx @atom:cs @atom:c3
+ @dihedral:c3-sy-cs-c3 @atom:c3 @atom:sy @atom:cs @atom:c3
+ @dihedral:c3-sy-c-c3 @atom:c3 @atom:sy @atom:c @atom:c3
+ @dihedral:ca-ca-c-c3 @atom:ca @atom:ca @atom:c @atom:c3
+ @dihedral:ca-ca-cs-c3 @atom:ca @atom:ca @atom:cs @atom:c3
+ @dihedral:c-c3-c3-c3 @atom:c @atom:c3 @atom:c3 @atom:c3
+ @dihedral:c-n-cs-c3 @atom:c @atom:n @atom:cs @atom:c3
+ @dihedral:c-n-c-c3 @atom:c @atom:n @atom:c @atom:c3
+ @dihedral:c-n-c-c3 @atom:c @atom:n @atom:c @atom:c3
+ @dihedral:hc-c3-c-c3 @atom:hc @atom:c3 @atom:c @atom:c3
+ @dihedral:hc-c3-cs-c3 @atom:hc @atom:c3 @atom:cs @atom:c3
+ @dihedral:hn-n4-c-c3 @atom:hn @atom:n4 @atom:c @atom:c3
+ @dihedral:hn-n4-c-c3 @atom:hn @atom:n4 @atom:c @atom:c3
+ @dihedral:hn-n4-cs-c3 @atom:hn @atom:n4 @atom:cs @atom:c3
+ @dihedral:hn-n4-cs-c3 @atom:hn @atom:n4 @atom:cs @atom:c3
+ @dihedral:ho-oh-c-c3 @atom:ho @atom:oh @atom:c @atom:c3
+ @dihedral:ho-oh-cs-c3 @atom:ho @atom:oh @atom:cs @atom:c3
+ @dihedral:hs-sh-cs-c3 @atom:hs @atom:sh @atom:cs @atom:c3
+ @dihedral:hs-sh-cs-c3 @atom:hs @atom:sh @atom:cs @atom:c3
+ @dihedral:o-n-c-c3 @atom:o @atom:n @atom:c @atom:c3
+ @dihedral:o-n-cs-c3 @atom:o @atom:n @atom:cs @atom:c3
+ @dihedral:o-p5-c3-p5 @atom:o @atom:p5 @atom:c3 @atom:p5
+ @dihedral:o-p5-c3-p5 @atom:o @atom:p5 @atom:c3 @atom:p5
+ @dihedral:os-py-c-c3 @atom:os @atom:py @atom:c @atom:c3
+ @dihedral:os-py-cs-c3 @atom:os @atom:py @atom:cs @atom:c3
+ } # (end of Dihedrals By Type)
+
+ write_once("In Settings") {
+ improper_coeff @improper:X-o-c-o cvff 1.1 -1 2 # JCC,7,(1986),230
+ improper_coeff @improper:X-X-c-o cvff 10.5 -1 2 # JCC,7,(1986),230
+ improper_coeff @improper:X-X-ca-ha cvff 1.1 -1 2 # bsd.on C6H6 nmodes
+ improper_coeff @improper:X-X-n-hn cvff 1.1 -1 2 # JCC,7,(1986),230
+ improper_coeff @improper:X-X-n2-hn cvff 1.1 -1 2 # JCC,7,(1986),230
+ improper_coeff @improper:X-X-na-hn cvff 1.1 -1 2 # JCC,7,(1986),230
+ improper_coeff @improper:X-c3-n-c3 cvff 1.1 -1 2 # JCC,7,(1986),230
+ improper_coeff @improper:X-n2-ca-n2 cvff 10.5 -1 2 # JCC,7,(1986),230
+ improper_coeff @improper:c-c2-c2-c3 cvff 1.1 -1 2 # dac guess, 9/94
+ improper_coeff @improper:c-ca-ca-c3 cvff 1.1 -1 2 # dac guess, 9/94
+ improper_coeff @improper:c-c3-n-hn cvff 1.1 -1 2 # Junmei et al.1999
+ improper_coeff @improper:c-c3-n-o cvff 1.1 -1 2 # Junmei et al.1999
+ improper_coeff @improper:c2-c2-na-c3 cvff 1.1 -1 2
+ improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2
+ improper_coeff @improper:c2-c3-c2-hc cvff 1.1 -1 2 # Junmei et al.1999
+ improper_coeff @improper:c2-c3-ca-hc cvff 1.1 -1 2 # Junmei et al.1999
+ improper_coeff @improper:c2-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999
+ improper_coeff @improper:c3-o-c-oh cvff 1.1 -1 2
+ improper_coeff @improper:c3-c2-c2-n2 cvff 1.1 -1 2
+ improper_coeff @improper:c3-c2-c2-na cvff 1.1 -1 2
+ improper_coeff @improper:c3-ca-ca-n2 cvff 1.1 -1 2
+ improper_coeff @improper:c3-ca-ca-na cvff 1.1 -1 2
+ improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2
+ improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2
+ improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2 # Junmei et al.1999
+ improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2 # Junmei et al.1999
+ improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2 # Junmei et al.1999
+ improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2 # Junmei et al.1999
+ improper_coeff @improper:ca-ca-c-oh cvff 1.1 -1 2 # (not used in tyr!)
+ improper_coeff @improper:ca-ca-na-c3 cvff 1.1 -1 2
+ improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2
+ improper_coeff @improper:ca-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999
+ improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94
+ improper_coeff @improper:hc-o-c-oh cvff 1.1 -1 2 # Junmei et al.1999
+ improper_coeff @improper:hc-o-c-os cvff 1.1 -1 2
+ improper_coeff @improper:n2-c2-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94
+ improper_coeff @improper:n2-ca-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94
+ improper_coeff @improper:na-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94
+ } # (end of improper_coeffs)
+
+ write_once("Data Impropers By Type (gaff_imp.py)") {
+ @improper:X-o-c-o @atom:* @atom:o @atom:c @atom:o
+ @improper:X-X-c-o @atom:* @atom:* @atom:c @atom:o
+ @improper:X-X-ca-ha @atom:* @atom:* @atom:ca @atom:ha
+ @improper:X-X-n-hn @atom:* @atom:* @atom:n @atom:hn
+ @improper:X-X-n2-hn @atom:* @atom:* @atom:n2 @atom:hn
+ @improper:X-X-na-hn @atom:* @atom:* @atom:na @atom:hn
+ @improper:X-c3-n-c3 @atom:* @atom:c3 @atom:n @atom:c3
+ @improper:X-n2-ca-n2 @atom:* @atom:n2 @atom:ca @atom:n2
+ @improper:c-c2-c2-c3 @atom:c @atom:c2 @atom:c2 @atom:c3
+ @improper:c-ca-ca-c3 @atom:c @atom:ca @atom:ca @atom:c3
+ @improper:c-c3-n-hn @atom:c @atom:c3 @atom:n @atom:hn
+ @improper:c-c3-n-o @atom:c @atom:c3 @atom:n @atom:o
+ @improper:c2-c2-na-c3 @atom:c2 @atom:c2 @atom:na @atom:c3
+ @improper:c2-c-c2-c3 @atom:c2 @atom:c @atom:c2 @atom:c3
+ @improper:c2-c3-c2-hc @atom:c2 @atom:c3 @atom:c2 @atom:hc
+ @improper:c2-c3-ca-hc @atom:c2 @atom:c3 @atom:ca @atom:hc
+ @improper:c2-hc-c-o @atom:c2 @atom:hc @atom:c @atom:o
+ @improper:c3-o-c-oh @atom:c3 @atom:o @atom:c @atom:oh
+ @improper:c3-c2-c2-n2 @atom:c3 @atom:c2 @atom:c2 @atom:n2
+ @improper:c3-c2-c2-na @atom:c3 @atom:c2 @atom:c2 @atom:na
+ @improper:c3-ca-ca-n2 @atom:c3 @atom:ca @atom:ca @atom:n2
+ @improper:c3-ca-ca-na @atom:c3 @atom:ca @atom:ca @atom:na
+ @improper:ca-ca-ca-c2 @atom:ca @atom:ca @atom:ca @atom:c2
+ @improper:ca-ca-ca-c3 @atom:ca @atom:ca @atom:ca @atom:c3
+ @improper:ca-ca-ca-f @atom:ca @atom:ca @atom:ca @atom:f
+ @improper:ca-ca-ca-cl @atom:ca @atom:ca @atom:ca @atom:cl
+ @improper:ca-ca-ca-br @atom:ca @atom:ca @atom:ca @atom:br
+ @improper:ca-ca-ca-i @atom:ca @atom:ca @atom:ca @atom:i
+ @improper:ca-ca-c-oh @atom:ca @atom:ca @atom:c @atom:oh
+ @improper:ca-ca-na-c3 @atom:ca @atom:ca @atom:na @atom:c3
+ @improper:ca-c-ca-c3 @atom:ca @atom:c @atom:ca @atom:c3
+ @improper:ca-hc-c-o @atom:ca @atom:hc @atom:c @atom:o
+ @improper:ca-n2-ca-n2 @atom:ca @atom:n2 @atom:ca @atom:n2
+ @improper:hc-o-c-oh @atom:hc @atom:o @atom:c @atom:oh
+ @improper:hc-o-c-os @atom:hc @atom:o @atom:c @atom:os
+ @improper:n2-c2-ca-n2 @atom:n2 @atom:c2 @atom:ca @atom:n2
+ @improper:n2-ca-ca-n2 @atom:n2 @atom:ca @atom:ca @atom:n2
+ @improper:na-n2-ca-n2 @atom:na @atom:n2 @atom:ca @atom:n2
+ } # (end of Impropers By Type)
+
+
+ write_once("In Init") {
+ # Default styles and settings for AMBER based force-fields:
+ units real
+ atom_style full
+ bond_style hybrid harmonic
+ angle_style hybrid harmonic
+ dihedral_style hybrid fourier
+ improper_style hybrid cvff
+ pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
+ kspace_style pppm 0.0001
+
+ # NOTE: If you do not want to use long-range coulombic forces,
+ # comment out the two lines above and uncomment this line:
+ # pair_style hybrid lj/charmm/coul/charmm 9.0 10.0
+
+ pair_modify mix arithmetic
+ special_bonds amber
+ }
+
+}
+
+
diff --git a/tools/moltemplate/moltemplate/force_fields/loplsaa.lt b/tools/moltemplate/moltemplate/force_fields/loplsaa.lt
index 0c9614632c6b38eab4c72debbcf8ee60368d7f14..017411a75f1ff3e9ed9a232cdc9792e6717b2254 100644
--- a/tools/moltemplate/moltemplate/force_fields/loplsaa.lt
+++ b/tools/moltemplate/moltemplate/force_fields/loplsaa.lt
@@ -1,17 +1,17 @@
-###########################################################################
-## Extra OPLSAA parameters and atom types for long hydrocarbon chains ##
-## SOURCE: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8, 1459 ##
-## CREDIT: Sebastian Echeverri (file format conversion) ##
-###########################################################################
+############################################################################
+## Extra OPLSAA parameters and atom types for long hydrocarbon chains ##
+## SOURCES: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4), 1459
+## Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ##
+## CREDIT: Sebastian Echeverri (file format conversion) ##
+############################################################################
# This file was generated using:
-# tinkerparm2lt.py -name LOPLSAA -file loplsaa_ext.prm -dihedral-style opls
-# (and then edited manually to make sure the
-# bond, angle, and improper interactions for these atoms
-# remain unchanged)
+# tinkerparm2lt.py -name OPLSAA -file loplsaa_ext.prm -dihedral-style opls -zeropad 3
+# (...and then EDITED manually to make sure the default bond, angle,
+# and improper interactions for these atoms remain unchanged)
-import "oplsaa.lt" # <-- Load the ordinary OPLS parameters
- # We will extend and override them below
+import "oplsaa.lt" # <-- Load the ordinary OPLS parameters first
+ # We will augment and override them below
@@ -22,12 +22,20 @@ OPLSAA {
write_once("In Charges") {
set type @atom:80L charge -0.222 # "Alkane CH3- (LOPLS CT_CH3)"
set type @atom:81L charge -0.148 # "Alkane -CH2- (LOPLS CT_CH2)"
+ set type @atom:81LL charge 0.19 # "Alkane -CH2- (LOPLS ALT)"
set type @atom:85LCH3 charge 0.074 # "Alkane H-C CH3 (LOPLS HC_CH3)"
set type @atom:85LCH2 charge 0.074 # "Alkane H-C CH2 (LOPLS HC_CH2)"
set type @atom:87L charge -0.16 # "Alkene RH-C= (LOPLS CM_CH)"
set type @atom:89L charge 0.16 # "Alkene H-C= (LOPLS HC_CH)"
set type @atom:86L charge 0.0 # "Alkene R2-C= (LOPLS)"
set type @atom:88L charge -0.23 # "Alkene H2-C= (LOPLS)"
+ set type @atom:96L charge -0.683 # "Alcohol -OH (LOPLS)"
+ set type @atom:97L charge 0.418 # "Alcohol -OH (LOPLS)"
+ set type @atom:111L charge -0.7 # "Diol -OH (LOPLS)"
+ set type @atom:112L charge 0.435 # "Diol -OH (LOPLS)"
+ set type @atom:113L charge -0.73 # "Triol -OH (LOPLS)"
+ set type @atom:114L charge 0.465 # "Triol -OH (LOPLS)"
+ set type @atom:118L charge 0.06 # "Diol & Triol H-COH (LOPLS)"
set type @atom:169L charge 0.005 # "Chloroalkene Cl-CH= (LOPLS)"
set type @atom:266L charge -0.07 # "Uracil & Thymine C5 (LOPLS)"
set type @atom:267L charge 0.08 # "Uracil & Thymine C6 (LOPLS)"
@@ -37,9 +45,14 @@ OPLSAA {
set type @atom:325L charge 0.1 # "CytosineH+ C6 (LOPLS)"
set type @atom:340L charge 0.18 # "Trifluorothymine CF3- (LOPLS)"
set type @atom:342L charge 0.12 # "Chloroalkene Cl2-C= (LOPLS)"
+ set type @atom:406L charge 0.75 # "Ester -COOR (LOPLS)"
+ set type @atom:407L charge -0.55 # "Ester C=O (LOPLS)"
+ set type @atom:408L charge -0.45 # "Ester CO-O-R (LOPLS)"
set type @atom:458L charge -0.03 # "Vinyl Ether =CH-OR (LOPLS)"
set type @atom:459L charge 0.085 # "Vinyl Ether =CR-OR (LOPLS)"
set type @atom:649L charge -0.344 # "Cl..CH3..Cl- Sn2 TS (LOPLS)"
+ set type @atom:718L charge 0.06 # "Propylene Carbonate CH2 (LOPLS)"
+ set type @atom:718LL charge 0.03 # "Propylene Carbonate CH2 (LOPLS ALT)"
set type @atom:900L charge -0.25 # "Allene/Ketene H2C=C=X (LOPLS)"
set type @atom:901L charge -0.1 # "Allene/Ketene HRC=C=X (LOPLS)"
set type @atom:902L charge 0.05 # "Allene/Ketene R2C=C=X (LOPLS)"
@@ -49,12 +62,20 @@ OPLSAA {
write_once("Data Masses") {
@atom:80L 12.011
@atom:81L 12.011
+ @atom:81LL 12.011
@atom:85LCH3 1.008
@atom:85LCH2 1.008
@atom:87L 12.011
@atom:89L 1.008
@atom:86L 12.011
@atom:88L 12.011
+ @atom:96L 15.999
+ @atom:97L 1.008
+ @atom:111L 15.999
+ @atom:112L 1.008
+ @atom:113L 15.999
+ @atom:114L 1.008
+ @atom:118L 1.008
@atom:169L 12.011
@atom:266L 12.011
@atom:267L 12.011
@@ -64,66 +85,113 @@ OPLSAA {
@atom:325L 12.011
@atom:340L 12.011
@atom:342L 12.011
+ @atom:406L 12.011
+ @atom:407L 15.999
+ @atom:408L 15.999
@atom:458L 12.011
@atom:459L 12.011
@atom:649L 12.011
+ @atom:718L 1.008
+ @atom:718LL 1.008
@atom:900L 12.011
@atom:901L 12.011
@atom:902L 12.011
} #(end of atom masses)
- # ------- force-field-IDs for bonded interaction lookup -------
- # (First append the "force-field-ID" to the atom type name.
- # Later use these expanded names for force-field lookup.)
- replace{ @atom:80L @atom:80L_b13_a13_d13L_i13 }
- replace{ @atom:81L @atom:81L_b13_a13_d13L_i13 }
- replace{ @atom:85LCH3 @atom:85LCH3_b46_a46_d46_i46 }
- replace{ @atom:85LCH2 @atom:85LCH2_b46_a46_d46_i46 }
- replace{ @atom:87L @atom:87L_b47_a47_d47L_i47 }
- replace{ @atom:89L @atom:89L_b46_a46_d46_i46 }
- replace{ @atom:86L @atom:86L_b47_a47_d47L_i47 }
- replace{ @atom:88L @atom:88L_b47_a47_d47L_i47 }
- replace{ @atom:169L @atom:169L_b47_a47_d47L_i47 }
- replace{ @atom:266L @atom:266L_b47_a47_d47L_i47 }
- replace{ @atom:267L @atom:267L_b47_a47_d47L_i47 }
- replace{ @atom:280L @atom:280L_b47_a47_d47L_i47 }
- replace{ @atom:281L @atom:281L_b47_a47_d47L_i47 }
- replace{ @atom:324L @atom:324L_b47_a47_d47L_i47 }
- replace{ @atom:325L @atom:325L_b47_a47_d47L_i47 }
- replace{ @atom:340L @atom:340L_b47_a47_d47L_i47 }
- replace{ @atom:342L @atom:342L_b47_a47_d47L_i47 }
- replace{ @atom:458L @atom:458L_b47_a47_d47L_i47 }
- replace{ @atom:459L @atom:459L_b47_a47_d47L_i47 }
- replace{ @atom:649L @atom:649L_b47_a47_d47L_i47 }
- replace{ @atom:900L @atom:900L_b47_a47_d47L_i47 }
- replace{ @atom:901L @atom:901L_b47_a47_d47L_i47 }
- replace{ @atom:902L @atom:902L_b47_a47_d47L_i47 }
- #(end of force-field-IDs)
+
+ # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------
+ # Each type of atom has a separate ID used for looking up bond parameters
+ # and a separate ID for looking up 3-body angle interaction parameters
+ # and a separate ID for looking up 4-body dihedral interaction parameters
+ # and a separate ID for looking up 4-body improper interaction parameters
+ # The complete @atom type name includes ALL of these ID numbers. There's
+ # no need to force the end-user to type the complete name of each atom.
+ # The "replace" command used below informs moltemplate that the short
+ # @atom names we have been using abovee are equivalent to the complete
+ # @atom names used below:
+
+ replace{ @atom:80L @atom:80L_b013_a013_d013L_i013 }
+ replace{ @atom:81L @atom:81L_b013_a013_d013L_i013 }
+ replace{ @atom:81LL @atom:81LL_b013_a013_d013LL_i013 }
+ replace{ @atom:85LCH3 @atom:85LCH3_b046_a046_d046_i046 }
+ replace{ @atom:85LCH2 @atom:85LCH2_b046_a046_d046_i046 }
+ replace{ @atom:87L @atom:87L_b047_a047_d047L_i047 }
+ replace{ @atom:89L @atom:89L_b046_a046_d046_i046 }
+ replace{ @atom:86L @atom:86L_b047_a047_d047L_i047 }
+ replace{ @atom:88L @atom:88L_b047_a047_d047L_i047 }
+ replace{ @atom:96L @atom:96L_b005_a005_d005L_i005 }
+ replace{ @atom:97L @atom:97L_b007_a007_d007L_i007 }
+ replace{ @atom:111L @atom:111L_b005_a005_d005L_i005 }
+ replace{ @atom:112L @atom:112L_b007_a007_d007L_i007 }
+ replace{ @atom:113L @atom:113L_b005_a005_d005L_i005 }
+ replace{ @atom:114L @atom:114L_b007_a007_d007L_i007 }
+ replace{ @atom:118L @atom:118L_b046_a046_d046L_i046 }
+ replace{ @atom:169L @atom:169L_b047_a047_d047L_i047 }
+ replace{ @atom:266L @atom:266L_b047_a047_d047L_i047 }
+ replace{ @atom:267L @atom:267L_b047_a047_d047L_i047 }
+ replace{ @atom:280L @atom:280L_b047_a047_d047L_i047 }
+ replace{ @atom:281L @atom:281L_b047_a047_d047L_i047 }
+ replace{ @atom:324L @atom:324L_b047_a047_d047L_i047 }
+ replace{ @atom:325L @atom:325L_b047_a047_d047L_i047 }
+ replace{ @atom:340L @atom:340L_b047_a047_d047L_i047 }
+ replace{ @atom:342L @atom:342L_b047_a047_d047L_i047 }
+ replace{ @atom:406L @atom:406L_b003_a003_d003L_i003 }
+ replace{ @atom:407L @atom:407L_b004_a004_d004L_i004 }
+ replace{ @atom:408L @atom:408L_b020_a020_d020L_i020 }
+ replace{ @atom:458L @atom:458L_b047_a047_d047L_i047 }
+ replace{ @atom:459L @atom:459L_b047_a047_d047L_i047 }
+ replace{ @atom:649L @atom:649L_b047_a047_d047L_i047 }
+ replace{ @atom:718L @atom:718L_b046_a046_d046L_i046 }
+ replace{ @atom:718LL @atom:718LL_b046_a046_d046L_i046 }
+ replace{ @atom:900L @atom:900L_b047_a047_d047L_i047 }
+ replace{ @atom:901L @atom:901L_b047_a047_d047L_i047 }
+ replace{ @atom:902L @atom:902L_b047_a047_d047L_i047 }
+
+
+
+
+ # --------------- Non-Bonded interactions: ---------------------
+ # http://lammps.sandia.gov/doc/pair_lj.html
+ # Syntax:
+ # pair_coeff AtomType1 AtomType2 parameters...
write_once("In Settings") {
- pair_coeff @atom:80L_b13_a13_d13L_i13 @atom:80L_b13_a13_d13L_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:81L_b13_a13_d13L_i13 @atom:81L_b13_a13_d13L_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:85LCH3_b46_a46_d46_i46 @atom:85LCH3_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:85LCH2_b46_a46_d46_i46 @atom:85LCH2_b46_a46_d46_i46 lj/cut/coul/long 0.026290630975 2.5
- pair_coeff @atom:87L_b47_a47_d47L_i47 @atom:87L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:89L_b46_a46_d46_i46 @atom:89L_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:86L_b47_a47_d47L_i47 @atom:86L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:88L_b47_a47_d47L_i47 @atom:88L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:169L_b47_a47_d47L_i47 @atom:169L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:266L_b47_a47_d47L_i47 @atom:266L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:267L_b47_a47_d47L_i47 @atom:267L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:280L_b47_a47_d47L_i47 @atom:280L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:281L_b47_a47_d47L_i47 @atom:281L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:324L_b47_a47_d47L_i47 @atom:324L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:325L_b47_a47_d47L_i47 @atom:325L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:340L_b47_a47_d47L_i47 @atom:340L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:342L_b47_a47_d47L_i47 @atom:342L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:458L_b47_a47_d47L_i47 @atom:458L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:459L_b47_a47_d47L_i47 @atom:459L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:649L_b47_a47_d47L_i47 @atom:649L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:900L_b47_a47_d47L_i47 @atom:900L_b47_a47_d47L_i47 lj/cut/coul/long 0.086 3.3
- pair_coeff @atom:901L_b47_a47_d47L_i47 @atom:901L_b47_a47_d47L_i47 lj/cut/coul/long 0.086 3.3
- pair_coeff @atom:902L_b47_a47_d47L_i47 @atom:902L_b47_a47_d47L_i47 lj/cut/coul/long 0.086 3.3
+ pair_coeff @atom:80L_b013_a013_d013L_i013 @atom:80L_b013_a013_d013L_i013 0.066 3.5
+ pair_coeff @atom:81L_b013_a013_d013L_i013 @atom:81L_b013_a013_d013L_i013 0.066 3.5
+ pair_coeff @atom:81LL_b013_a013_d013LL_i013 @atom:81LL_b013_a013_d013LL_i013 0.066 0.35
+ pair_coeff @atom:85LCH3_b046_a046_d046_i046 @atom:85LCH3_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:85LCH2_b046_a046_d046_i046 @atom:85LCH2_b046_a046_d046_i046 0.026290630975 2.5
+ pair_coeff @atom:87L_b047_a047_d047L_i047 @atom:87L_b047_a047_d047L_i047 0.076 3.55
+ pair_coeff @atom:89L_b046_a046_d046_i046 @atom:89L_b046_a046_d046_i046 0.03 2.42
+ pair_coeff @atom:86L_b047_a047_d047L_i047 @atom:86L_b047_a047_d047L_i047 0.076 3.55
+ pair_coeff @atom:88L_b047_a047_d047L_i047 @atom:88L_b047_a047_d047L_i047 0.076 3.55
+ pair_coeff @atom:96L_b005_a005_d005L_i005 @atom:96L_b005_a005_d005L_i005 0.17 0.312
+ pair_coeff @atom:97L_b007_a007_d007L_i007 @atom:97L_b007_a007_d007L_i007 0.0 0.0
+ pair_coeff @atom:111L_b005_a005_d005L_i005 @atom:111L_b005_a005_d005L_i005 0.17 0.307
+ pair_coeff @atom:112L_b007_a007_d007L_i007 @atom:112L_b007_a007_d007L_i007 0.0 0.0
+ pair_coeff @atom:113L_b005_a005_d005L_i005 @atom:113L_b005_a005_d005L_i005 0.17 0.307
+ pair_coeff @atom:114L_b007_a007_d007L_i007 @atom:114L_b007_a007_d007L_i007 0.0 0.0
+ pair_coeff @atom:118L_b046_a046_d046L_i046 @atom:118L_b046_a046_d046L_i046 0.03 0.25
+ pair_coeff @atom:169L_b047_a047_d047L_i047 @atom:169L_b047_a047_d047L_i047 0.076 3.55
+ pair_coeff @atom:266L_b047_a047_d047L_i047 @atom:266L_b047_a047_d047L_i047 0.08 3.5
+ pair_coeff @atom:267L_b047_a047_d047L_i047 @atom:267L_b047_a047_d047L_i047 0.08 3.5
+ pair_coeff @atom:280L_b047_a047_d047L_i047 @atom:280L_b047_a047_d047L_i047 0.08 3.5
+ pair_coeff @atom:281L_b047_a047_d047L_i047 @atom:281L_b047_a047_d047L_i047 0.08 3.5
+ pair_coeff @atom:324L_b047_a047_d047L_i047 @atom:324L_b047_a047_d047L_i047 0.08 3.5
+ pair_coeff @atom:325L_b047_a047_d047L_i047 @atom:325L_b047_a047_d047L_i047 0.08 3.5
+ pair_coeff @atom:340L_b047_a047_d047L_i047 @atom:340L_b047_a047_d047L_i047 0.08 3.5
+ pair_coeff @atom:342L_b047_a047_d047L_i047 @atom:342L_b047_a047_d047L_i047 0.076 3.55
+ pair_coeff @atom:406L_b003_a003_d003L_i003 @atom:406L_b003_a003_d003L_i003 0.105 0.31875
+ pair_coeff @atom:407L_b004_a004_d004L_i004 @atom:407L_b004_a004_d004L_i004 0.168 0.3108
+ pair_coeff @atom:408L_b020_a020_d020L_i020 @atom:408L_b020_a020_d020L_i020 0.17 0.255
+ pair_coeff @atom:458L_b047_a047_d047L_i047 @atom:458L_b047_a047_d047L_i047 0.076 3.55
+ pair_coeff @atom:459L_b047_a047_d047L_i047 @atom:459L_b047_a047_d047L_i047 0.076 3.55
+ pair_coeff @atom:649L_b047_a047_d047L_i047 @atom:649L_b047_a047_d047L_i047 0.076 3.55
+ pair_coeff @atom:718L_b046_a046_d046L_i046 @atom:718L_b046_a046_d046L_i046 0.15 0.242
+ pair_coeff @atom:718LL_b046_a046_d046L_i046 @atom:718LL_b046_a046_d046L_i046 0.15 0.242
+ pair_coeff @atom:900L_b047_a047_d047L_i047 @atom:900L_b047_a047_d047L_i047 0.086 3.3
+ pair_coeff @atom:901L_b047_a047_d047L_i047 @atom:901L_b047_a047_d047L_i047 0.086 3.3
+ pair_coeff @atom:902L_b047_a047_d047L_i047 @atom:902L_b047_a047_d047L_i047 0.086 3.3
} #(end of pair_coeffs)
@@ -135,499 +203,69 @@ OPLSAA {
# Dihedral parameters for some of these atoms are modified:
+ # ----------- Dihedral Interactions: ------------
+ # http://lammps.sandia.gov/doc/dihedral_opls.html
+ # Syntax:
+ # dihedral_coeff DihedralTypeName parameters...
+
write_once("In Settings") {
- dihedral_coeff @dihedral:13L-13L-13L-13L opls 0.6446926386 -0.2143420172 0.1782194073 0.0
- dihedral_coeff @dihedral:X-47L-47L-X opls 0.0 12.2502629063 0.0 0.0
- dihedral_coeff @dihedral:47L-47L-13L-13L opls -0.8050121893 0.3218905354 -0.1032768881 0.0
- dihedral_coeff @dihedral:13L-13L-13L-47L opls 0.4821902486 0.1343683078 0.1777461759 0.0
+ dihedral_coeff @dihedral:013L_013L_013L_013L 0.6446926386 -0.2143420172 0.1782194073 0.0
+ dihedral_coeff @dihedral:X_047L_047L_X 0.0 12.2502629063 0.0 0.0
+ dihedral_coeff @dihedral:047L_047L_013L_013L -0.8050121893 0.3218905354 -0.1032768881 0.0
+ dihedral_coeff @dihedral:013L_013L_013L_047L 0.4821902486 0.1343683078 0.1777461759 0.0
+ dihedral_coeff @dihedral:046L_013LL_005L_007L 0.00962596 -0.0145554 0.381091 0.0
+ dihedral_coeff @dihedral:046L_013LL_013LL_005L 0.0143774 0.033021 0.26687 0.0
+ dihedral_coeff @dihedral:013LL_013LL_005L_007L -0.675785 -0.0160421 0.373199 0.0
+ dihedral_coeff @dihedral:013LL_013LL_013LL_005L 1.31261 -0.266307 0.637867 0.0
+ dihedral_coeff @dihedral:005L_013LL_013LL_005L 2.69106 -0.849706 0.725731 0.0
+ dihedral_coeff @dihedral:013LL_003L_020L_013LL 3.11923 5.73771 0.0 0.0
+ dihedral_coeff @dihedral:013LL_020L_003L_004L 0.0 5.73772 0.0 0.0
+ dihedral_coeff @dihedral:046L_013LL_003L_020L -0.00742471 0.00217734 0.111803 0.0
+ dihedral_coeff @dihedral:003L_020L_013LL_013LL -1.7354 -1.24844 0.623897 0.0
+ dihedral_coeff @dihedral:046L_013LL_013LL_020L 0.0113337 0.0236209 0.429747 0.0
+ dihedral_coeff @dihedral:013LL_013LL_003L_020L 0.884988 -0.626905 -0.493344 0.0
+ dihedral_coeff @dihedral:013LL_013LL_003L_004L -0.276019 1.23685 -0.670745 0.0
+ dihedral_coeff @dihedral:003L_013LL_013LL_046L -0.0021152 0.0173542 -0.295208 0.0
+ dihedral_coeff @dihedral:003L_013LL_013LL_013LL -2.30738 -0.627326 0.621951 0.0
+ dihedral_coeff @dihedral:013LL_013LL_013LL_020L 2.25871 -1.02408 1.0071 0.0
+ dihedral_coeff @dihedral:020L_013LL_013LL_020L 4.66787 -2.62698 1.3248 0.0
+ dihedral_coeff @dihedral:005L_013LL_013LL_020L 5.03208 -2.37742 1.23809 0.0
} #(end of dihedral_coeffs)
-
- # First we must slightly loosen the requirements to generate dihedrals
- # involving atom types d13 or d47. We want the same rules to apply
- # for atoms of type d13L and d47L. To cover both of these cases,
- # I replaced "d13_" with "d13*_" in the lines below:
- # (Later I will add the custom dihedrals for these atom types.)
+ # Rules for creating dihedral interactions according to atom type:
+ # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4
+ # (* = wildcard)
write_once("Data Dihedrals By Type") {
- @dihedral:2-2-2-13 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d13*_i*
- @dihedral:2-2-13-2 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d2_i*
- @dihedral:4-3-3-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-3-3-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-3-3-24 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i*
- @dihedral:13-3-3-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-3-5-7 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i*
- @dihedral:1-3-13-13 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:1-3-13-46 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:3-3-13-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:4-3-13-X @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*
- @dihedral:4-3-13-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:4-3-13-21 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d21_i*
- @dihedral:4-3-13-44 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i*
- @dihedral:4-3-13-24 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i*
- @dihedral:4-3-13-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:4-3-13-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i*
- @dihedral:5-3-13-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:5-3-13-44 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i*
- @dihedral:5-3-13-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-3-13-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-3-13-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:20-3-13-13 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:20-3-13-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:21-3-13-13 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:21-3-13-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:24-3-13-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:24-3-13-21 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d21_i*
- @dihedral:24-3-13-24 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i*
- @dihedral:24-3-13-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-3-13-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-3-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:48-3-13-46 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:52-3-13-13 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:52-3-13-44 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i*
- @dihedral:52-3-13-46 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:65-3-13-13 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:65-3-13-46 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:107-3-13-46 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:4-3-20-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-3-20-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-3-20-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i*
- @dihedral:24-3-20-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-3-20-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i*
- @dihedral:48-3-20-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i*
- @dihedral:3-3-24-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i*
- @dihedral:4-3-24-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i*
- @dihedral:4-3-24-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d47*_i*
- @dihedral:5-3-24-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-3-24-5 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d5_i*
- @dihedral:13-3-24-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-3-24-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-3-24-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i*
- @dihedral:20-3-24-13 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i*
- @dihedral:24-3-24-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-3-24-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i*
- @dihedral:47-3-24-45 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:X-3-47-13 @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:4-3-47-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:4-3-47-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i*
- @dihedral:5-3-47-47 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i*
- @dihedral:24-3-47-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:24-3-47-47 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i*
- @dihedral:107-3-47-46 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:107-3-47-47 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i*
- @dihedral:13-3-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-3-50-13 @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13*_i*
- @dihedral:4-3-50-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i*
- @dihedral:5-3-50-47 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i*
- @dihedral:13-3-50-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i*
- @dihedral:13-3-56-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:*
- @dihedral:13-3-56-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13*_i*
- @dihedral:4-3-107-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-3-107-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i*
- @dihedral:7-5-13-2 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d2_i*
- @dihedral:7-5-13-6 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d6_i*
- @dihedral:7-5-13-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:7-5-13-46 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:7-5-13-47 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i*
- @dihedral:7-5-13-48 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i*
- @dihedral:7-5-13-50 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i*
- @dihedral:7-5-44-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i*
- @dihedral:7-5-47-47 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i*
- @dihedral:7-5-79-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13*_i*
- @dihedral:X-13-13-3 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i*
- @dihedral:X-13-13-13 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:X-13-13-24 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i*
- @dihedral:1-13-13-1 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d1_i*
- @dihedral:1-13-13-5 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d5_i*
- @dihedral:1-13-13-13 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:1-13-13-46 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:3-13-13-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i*
- @dihedral:3-13-13-5 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d5_i*
- @dihedral:3-13-13-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:3-13-13-15 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d15_i*
- @dihedral:3-13-13-16 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i*
- @dihedral:3-13-13-24 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i*
- @dihedral:3-13-13-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:3-13-13-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i*
- @dihedral:3-13-13-80 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i*
- @dihedral:5-13-13-5 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d5_i*
- @dihedral:5-13-13-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:5-13-13-20 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i*
- @dihedral:5-13-13-44 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i*
- @dihedral:5-13-13-24 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i*
- @dihedral:5-13-13-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-13-13-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-13-13-15 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d15_i*
- @dihedral:13-13-13-16 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i*
- @dihedral:13-13-13-19 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i*
- @dihedral:13-13-13-21 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d21_i*
- @dihedral:13-13-13-44 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i*
- @dihedral:13-13-13-24 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i*
- @dihedral:13-13-13-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-13-13-51 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i*
- @dihedral:13-13-13-53 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i*
- @dihedral:13-13-13-65 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d65_i*
- @dihedral:13-13-13-66 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d66_i*
- @dihedral:13-13-13-79 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i*
- @dihedral:13-13-13-107 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i*
- @dihedral:13-13-13-108 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i*
- @dihedral:15-13-13-46 @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:16-13-13-46 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:19-13-13-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:20-13-13-20 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i*
- @dihedral:20-13-13-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:21-13-13-21 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d21_i*
- @dihedral:21-13-13-44 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i*
- @dihedral:21-13-13-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:44-13-13-44 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i*
- @dihedral:44-13-13-46 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:44-13-13-48 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i*
- @dihedral:24-13-13-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:24-13-13-48 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i*
- @dihedral:24-13-13-80 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i*
- @dihedral:46-13-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-13-13-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i*
- @dihedral:46-13-13-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-13-13-51 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i*
- @dihedral:46-13-13-53 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i*
- @dihedral:46-13-13-55 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i*
- @dihedral:46-13-13-59 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d59_i*
- @dihedral:46-13-13-62 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d62_i*
- @dihedral:46-13-13-65 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d65_i*
- @dihedral:46-13-13-66 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d66_i*
- @dihedral:46-13-13-79 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i*
- @dihedral:46-13-13-80 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i*
- @dihedral:46-13-13-82 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d82_i*
- @dihedral:46-13-13-83 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i*
- @dihedral:46-13-13-84 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i*
- @dihedral:46-13-13-87 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i*
- @dihedral:46-13-13-88 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d88_i*
- @dihedral:46-13-13-102 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d102_i*
- @dihedral:46-13-13-104 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d104_i*
- @dihedral:46-13-13-107 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i*
- @dihedral:46-13-13-108 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i*
- @dihedral:46-13-13-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i*
- @dihedral:48-13-13-53 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i*
- @dihedral:108-13-13-108 @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i*
- @dihedral:13-13-15-17 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d17_i*
- @dihedral:46-13-15-17 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d17_i*
- @dihedral:13-13-16-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-13-16-16 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i*
- @dihedral:46-13-16-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-13-16-16 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i*
- @dihedral:46-13-16-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-13-18-19 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d19_i*
- @dihedral:46-13-18-19 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d19_i*
- @dihedral:X-13-19-18 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d18_i*
- @dihedral:X-13-19-19 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i*
- @dihedral:13-13-19-19 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i*
- @dihedral:46-13-19-19 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i*
- @dihedral:X-13-20-13 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i*
- @dihedral:56-13-20-13 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i*
- @dihedral:57-13-20-13 @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-13-20-3 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i*
- @dihedral:13-13-20-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-13-20-64 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i*
- @dihedral:46-13-20-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*
- @dihedral:46-13-20-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i*
- @dihedral:46-13-20-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i*
- @dihedral:46-13-20-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-13-20-51 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i*
- @dihedral:46-13-20-64 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i*
- @dihedral:13-13-44-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-13-44-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-44-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-13-44-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-44-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-13-24-45 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:3-13-24-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i*
- @dihedral:3-13-24-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i*
- @dihedral:3-13-24-45 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-13-24-3 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i*
- @dihedral:13-13-24-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-13-24-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-13-24-59 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i*
- @dihedral:13-13-24-79 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i*
- @dihedral:13-13-24-91 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i*
- @dihedral:46-13-24-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i*
- @dihedral:46-13-24-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-13-24-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-24-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-13-24-79 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i*
- @dihedral:48-13-24-59 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i*
- @dihedral:X-13-47-13 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:X-13-47-46 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:X-13-47-47 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i*
- @dihedral:X-13-47-50 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i*
- @dihedral:1-13-47-47 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i*
- @dihedral:13-13-47-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-13-47-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i*
- @dihedral:13-13-47-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i*
- @dihedral:46-13-47-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-13-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-13-47-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i*
- @dihedral:46-13-47-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i*
- @dihedral:46-13-47-110 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d110_i*
- @dihedral:47-13-47-13 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:47-13-47-46 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:X-13-48-48 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:1-13-48-48 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-13-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-13-48-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i*
- @dihedral:21-13-48-48 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-13-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:64-13-48-48 @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:65-13-48-48 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-13-50-47 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i*
- @dihedral:13-13-50-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i*
- @dihedral:46-13-50-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i*
- @dihedral:46-13-50-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i*
- @dihedral:46-13-50-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i*
- @dihedral:13-13-51-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i* @atom:*
- @dihedral:13-13-51-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-13-51-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i*
- @dihedral:13-13-53-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-13-53-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-53-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-13-53-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-53-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-13-53-54 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i*
- @dihedral:13-13-55-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-13-55-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-13-55-54 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i*
- @dihedral:46-13-55-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-13-55-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-55-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-13-56-18 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d18_i*
- @dihedral:X-13-57-X @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*
- @dihedral:13-13-57-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*
- @dihedral:13-13-57-62 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i*
- @dihedral:13-13-57-82 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i*
- @dihedral:20-13-57-X @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*
- @dihedral:20-13-57-62 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i*
- @dihedral:20-13-57-82 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i*
- @dihedral:13-13-59-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d59_i* @atom:*
- @dihedral:13-13-59-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i*
- @dihedral:46-13-59-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d59_i* @atom:*
- @dihedral:13-13-62-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d62_i* @atom:*
- @dihedral:46-13-62-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d62_i* @atom:*
- @dihedral:46-13-64-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i*
- @dihedral:46-13-64-52 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i*
- @dihedral:48-13-64-20 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i*
- @dihedral:48-13-64-52 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i*
- @dihedral:X-13-79-23 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i*
- @dihedral:X-13-79-24 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d24_i*
- @dihedral:13-13-79-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-13-79-23 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i*
- @dihedral:46-13-79-5 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d5_i*
- @dihedral:46-13-79-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-13-79-23 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i*
- @dihedral:46-13-79-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-13-80-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*
- @dihedral:13-13-80-60 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d60_i*
- @dihedral:13-13-80-84 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i*
- @dihedral:46-13-80-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*
- @dihedral:46-13-80-60 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d60_i*
- @dihedral:46-13-80-84 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i*
- @dihedral:13-13-82-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d82_i* @atom:*
- @dihedral:46-13-82-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d82_i* @atom:*
- @dihedral:13-13-83-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* @atom:*
- @dihedral:46-13-83-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* @atom:*
- @dihedral:1-13-84-X @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:13-13-84-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:13-13-84-57 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d57_i*
- @dihedral:21-13-84-X @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:46-13-84-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:1-13-87-X @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:13-13-87-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:21-13-87-X @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:46-13-87-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:13-13-88-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d88_i* @atom:*
- @dihedral:46-13-88-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d88_i* @atom:*
- @dihedral:X-13-90-X @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d90_i* @atom:*
- @dihedral:46-13-90-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d90_i* @atom:*
- @dihedral:46-13-91-91 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i*
- @dihedral:13-13-95-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d95_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-13-95-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d95_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-13-102-103 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i*
- @dihedral:46-13-102-103 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i*
- @dihedral:13-13-104-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d104_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-13-104-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d104_i* @atom:*_b*_a*_d13*_i*
- @dihedral:X-13-105-X @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*
- @dihedral:13-13-105-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*
- @dihedral:13-13-105-62 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d62_i*
- @dihedral:13-13-105-82 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d82_i*
- @dihedral:20-13-105-X @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*
- @dihedral:20-13-105-62 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d62_i*
- @dihedral:20-13-105-82 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d82_i*
- @dihedral:3-13-107-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-13-107-3 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i*
- @dihedral:13-13-107-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-13-107-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i*
- @dihedral:46-13-107-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-13-107-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-13-108-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-13-108-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-108-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-13-108-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i*
- @dihedral:46-13-108-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-13-109-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:46-13-109-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-13-109-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-13-109-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:13-16-16-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-16-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-16-48-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i*
- @dihedral:13-16-59-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i*
- @dihedral:18-18-56-13 @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-19-19-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-19-19-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-19-19-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i*
- @dihedral:13-19-19-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d109_i*
- @dihedral:46-19-19-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i*
- @dihedral:19-19-47-13 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:19-19-47-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:19-19-47-47 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i*
- @dihedral:13-20-44-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-20-44-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-20-47-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-20-47-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-20-47-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i*
- @dihedral:13-20-47-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i*
- @dihedral:13-20-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-20-48-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i*
- @dihedral:13-20-51-5 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d5_i*
- @dihedral:13-20-51-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-20-51-20 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i*
- @dihedral:13-20-51-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-20-56-3 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d3_i*
- @dihedral:13-20-59-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i*
- @dihedral:13-20-64-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-20-64-52 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i*
- @dihedral:108-20-108-13 @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-44-44-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-44-44-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-44-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-24-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-24-79-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-24-82-61 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i*
- @dihedral:47-24-86-48 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:47-24-86-56 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i*
- @dihedral:47-46-47-13 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:47-46-47-46 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:X-47-47-X @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*
- @dihedral:X-47-47-19 @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d19_i*
- @dihedral:3-47-47-24 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d24_i*
- @dihedral:3-47-47-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:5-47-47-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:5-47-47-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-47-47-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-47-47-19 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d19_i*
- @dihedral:13-47-47-20 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d20_i*
- @dihedral:13-47-47-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:19-47-47-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:20-47-47-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:21-47-47-21 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d21_i*
- @dihedral:21-47-47-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-47-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-47-47-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-47-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-47-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-47-48-56 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i*
- @dihedral:47-47-48-48 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-47-50-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-47-50-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-47-50-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-47-50-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i*
- @dihedral:13-47-50-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i*
- @dihedral:24-47-50-3 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d3_i*
- @dihedral:46-47-50-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13*_i*
- @dihedral:46-47-50-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-47-50-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-47-50-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i*
- @dihedral:46-47-50-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i*
- @dihedral:X-47-84-X @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:X-47-86-48 @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:3-47-86-86 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i*
- @dihedral:49-47-86-X @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d86_i* @atom:*
- @dihedral:49-47-86-24 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d24_i*
- @dihedral:X-47-87-X @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:X-47-88-X @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d88_i* @atom:*
- @dihedral:13-47-110-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d110_i* @atom:*_b*_a*_d47*_i*
- @dihedral:46-47-110-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d110_i* @atom:*_b*_a*_d47*_i*
- @dihedral:X-48-48-13 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-48-48-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-48-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-48-48-49 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i*
- @dihedral:13-48-48-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i*
- @dihedral:47-48-48-49 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i*
- @dihedral:48-48-50-47 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i*
- @dihedral:56-48-50-47 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i*
- @dihedral:48-48-53-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i*
- @dihedral:55-48-55-13 @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d13*_i*
- @dihedral:48-48-79-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13*_i*
- @dihedral:56-48-101-13 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d101_i* @atom:*_b*_a*_d13*_i*
- @dihedral:48-48-109-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-50-50-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-50-50-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-50-50-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i*
- @dihedral:46-50-50-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i*
- @dihedral:47-50-50-47 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i*
- @dihedral:13-50-109-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-50-109-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:46-50-109-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i*
- @dihedral:47-50-109-13 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i*
- @dihedral:47-50-109-46 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i*
- @dihedral:47-50-109-109 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:13-53-82-61 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i*
- @dihedral:13-56-56-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-56-56-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i*
- @dihedral:4-89-90-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d13*_i*
- @dihedral:91-89-90-13 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-91-91-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-91-91-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-109-109-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i*
- @dihedral:13-109-109-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-109-109-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-109-109-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i*
- @dihedral:13-109-109-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:24-3-13-53 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i*
- @dihedral:52-3-13-24 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i*
- @dihedral:3-13-13-53 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i*
- @dihedral:3-13-13-83 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i*
- @dihedral:3-13-13-84 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i*
- @dihedral:3-13-13-85 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i*
- @dihedral:5-13-13-53 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i*
- @dihedral:15-13-13-53 @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i*
- @dihedral:16-13-13-53 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i*
- @dihedral:13-13-13-55 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i*
- @dihedral:24-13-13-83 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i*
- @dihedral:53-13-13-83 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i*
- @dihedral:24-13-13-84 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i*
- @dihedral:53-13-13-84 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i*
- @dihedral:24-13-13-85 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i*
- @dihedral:46-13-13-85 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i*
- @dihedral:53-13-13-85 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i*
- @dihedral:3-13-53-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i*
- @dihedral:3-13-53-54 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i*
- @dihedral:13-13-53-54 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i*
- @dihedral:46-13-55-54 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i*
- @dihedral:13-13-85-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* @atom:*
- @dihedral:13-13-85-57 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* @atom:*_b*_a*_d57_i*
- @dihedral:46-13-85-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* @atom:*
- @dihedral:13-13-13-20 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i*
- @dihedral:13-13-13-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i*
+ @dihedral:013L_013L_013L_013L @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i*
+ @dihedral:X_047L_047L_X @atom:* @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d047L_i* @atom:*
+ @dihedral:047L_047L_013L_013L @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i*
+ @dihedral:013L_013L_013L_047L @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d047L_i*
+ @dihedral:046L_013LL_005L_007L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d007L_i*
+ @dihedral:046L_013LL_013LL_005L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i*
+ @dihedral:013LL_013LL_005L_007L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d007L_i*
+ @dihedral:013LL_013LL_013LL_005L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i*
+ @dihedral:005L_013LL_013LL_005L @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i*
+ @dihedral:013LL_003L_020L_013LL @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i*
+ @dihedral:013LL_020L_003L_004L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d004L_i*
+ @dihedral:046L_013LL_003L_020L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i*
+ @dihedral:003L_020L_013LL_013LL @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i*
+ @dihedral:046L_013LL_013LL_020L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i*
+ @dihedral:013LL_013LL_003L_020L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i*
+ @dihedral:013LL_013LL_003L_004L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d004L_i*
+ @dihedral:003L_013LL_013LL_046L @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d046L_i*
+ @dihedral:003L_013LL_013LL_013LL @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i*
+ @dihedral:013LL_013LL_013LL_020L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i*
+ @dihedral:020L_013LL_013LL_020L @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i*
+ @dihedral:005L_013LL_013LL_020L @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i*
} #(end of dihedrals by type)
- # New dihedrals which have been customized:
- # (These will override the rules above)
+ # ----------- New Dihedral Interactions: ------------
+ # http://lammps.sandia.gov/doc/dihedral_opls.html
+ # Syntax:
+ # dihedral_coeff DihedralTypeName parameters...
- write_once("Data Dihedrals By Type") {
- @dihedral:13L-13L-13L-13L @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i*
- @dihedral:X-47L-47L-X @atom:* @atom:*_b*_a*_d47L_i* @atom:*_b*_a*_d47L_i* @atom:*
- @dihedral:47L-47L-13L-13L @atom:*_b*_a*_d47L_i* @atom:*_b*_a*_d47L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i*
- @dihedral:13L-13L-13L-47L @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d47L_i*
- } #(end of dihedrals by type)
-} # end of additional parameters appended to the "OPLSAA" object
+} # OPLSAA
+
diff --git a/tools/moltemplate/moltemplate/force_fields/martini.lt b/tools/moltemplate/moltemplate/force_fields/martini.lt
index 3279e55dbc026b2fb8c5119105ff857b47b0ed4a..9304de004a0f020b606a625f2dee7e32ac2bdb60 100644
--- a/tools/moltemplate/moltemplate/force_fields/martini.lt
+++ b/tools/moltemplate/moltemplate/force_fields/martini.lt
@@ -1,13 +1,25 @@
# Autogenerated by EMC 2 LT tool v0.1 on 2017-06-28
#
# cd martini/
-# ./emcprm2lt.py martini.prm lipids.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini
+# emcprm2lt.py martini.prm lipids.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini
# mv -f martini.lt ../
#
+# For details see the "README.txt" file (located in "force_fields/martini/")
+#
+# (Note: The rigid bond constraints used original MARTINI model for
+# cholesterol have been replaced by stiff but flexible bonds.
+# There is a trade-off between increasing the stiffness of the bonds, and
+# using larger time steps. To alter the stiffness of the bonds, and edit
+# the "ITEM BOND" section of the "cholesterol.prm", edit the "k" parameters
+# (3rd column, for the "S..." entries), and run "emcprm2lt.py" again.)
+#
# Adapted from EMC by Pieter J. in 't Veld
# Originally written as, FFNAME:MARTINI STYLE:COARSE VERSION:V2.0 on Feb 2014
+# "emcprm2lt.py" was written by David Stelter.
+
MARTINI {
+
write_once("Data Masses") {
@atom:BP4 72.000000 # BP4
@atom:C1 72.000000 # C1
@@ -2210,4 +2222,6 @@ MARTINI {
pair_style hybrid lj/gromacs/coul/gromacs 9.000000 12.000000
special_bonds lj/coul 0.0 0.0 0.0
} # end init
+
} # MARTINI
+
diff --git a/tools/moltemplate/moltemplate/force_fields/martini/emcprm2lt.py b/tools/moltemplate/moltemplate/force_fields/martini/emcprm2lt.py
deleted file mode 100755
index 81ed2358aa14a0ab7dcfe8795ef00b45ca4d3062..0000000000000000000000000000000000000000
--- a/tools/moltemplate/moltemplate/force_fields/martini/emcprm2lt.py
+++ /dev/null
@@ -1,580 +0,0 @@
-#!/usr/bin/python
-
-import os, sys, getopt
-import datetime
-
-__version__ = 0.1
-
-#################### UNITS ####################
-# Only used with --units flag
-econv = 1.0 # Additional Factor for unit conversion if needed (energies)
-lconv = 1.0 # Additional Factor for unit conversion if neededa (lengths)
-dconv = 1.0 # Additional Factor for unit conversion if neededa (densities)
-###############################################
-
-print('\nEMC 2 LT conversion tool: v%s\n' % __version__)
-
-def helpme():
- print 'Help for the EMC 2 LT conversion tool\n'
- print 'Input takes a list of files in EMC .prm format to be read.'
- print 'Additional styles (bond, angle, etc) can be modified via the',\
- 'command line. Any valid LAMMPS style can be used.\n'
- print 'Styles include:'
- print '--pair-style='
- print '--bond-style='
- print '--angle-style='
- print '--dihedral-style='
- print '--improper-style=\n'
- print 'Default styles are lj/cut/coul/long, harmonic, harmonic, harmonic,',\
- 'harmonic \n'
- print 'Other commands:'
- print '--name= provides basename for output file if desired\n'
- print '--units flag for manual units (no parameter needed)\n'
- print 'Usage example:'
- print 'emcprm2lt.py file1 file2 --bond-style=harmonic --angle-style=harmonic'
- print ''
-
-def Abort():
- print 'Aborting...'
- sys.exit()
-
-def WriteInit():
-# Write generic LAMMPS settings, likely need additional on a per-ff basis
- foutput.write(' write_once("In Init") {\n')
- foutput.write(' # Warning: This is a very generic "In Init" section, further\n')
- foutput.write(' # modification prior to any simulation is extremely likely\n')
- foutput.write(' units real\n')
- foutput.write(' atom_style full\n')
- foutput.write(' bond_style hybrid %s\n' % bstyle)
- if angle_flag:
- foutput.write(' angle_style hybrid %s\n' % astyle)
- if torsion_flag:
- foutput.write(' dihedral_style hybrid %s\n' % dstyle)
- if improp_flag:
- foutput.write(' improper_style hybrid %s\n' % istyle)
- foutput.write(' pair_style hybrid %s %f %f\n' % (pstyle,
- float(inner[0])*lconv, float(cutoff[0])*lconv))
- if pair14[0] == 'OFF':
- foutput.write(' special_bonds lj/coul 0.0 0.0 0.0\n')
- else:
- print 'Warning: special_bonds needed, add to "In Init" section\n'
- foutput.write(' } # end init\n')
-
-def Units(length_flag, energy_flag, density_flag):
-# Check flags for all units, determine what conversions are needed, hard-coded for LAMMPS 'real'
- print 'Attempting to auto-convert units... This should always be double-checked',\
- ' especially for unique potential styles'
- global lconv; global econv; global dconv
- if length_flag:
- print 'Warning: length scale does not match LAMMPS real units, attempting conversion to angstroms'
- if length[0] == 'NANOMETER':
- lconv = 10.0
- print ' nanometer -> angstrom'
- elif length[0] == 'MICROMETER':
- lconv = 10000.0
- print ' micrometer -> angstrom'
- elif length[0] == 'METER':
- lconv = 10000000000.0
- print ' meter -> angstrom'
- else:
- print 'Length units NOT converted'
- if energy_flag:
- print 'Warning: energy units do not match LAMMPS real units, attempting conversion to kcal/mol'
- if energy[0] == 'KJ/MOL':
- econv = 0.239006
- print ' kj/mol -> kcal/mol'
- elif energy[0] == 'J/MOL':
- econv = 0.000239006
- print ' j/mol -> kcal/mol'
- elif energy[0] == 'CAL/MOL':
- econv = 0.001
- print ' cal/mol -> kcal/mol'
- else:
- print 'Energy units NOT converted'
- if density_flag:
- print 'Warning: density units do not match LAMMPS real units, attempting conversion to gram/cm^3'
- if density[0] == 'KG/M^3':
- dconv = 0.001
- print ' kg/m^3 -> g/cm^3'
- else:
- print 'Density units NOT converted'
- return lconv, econv, dconv
-
-def ChkPotential(manual_flag, angle_flag, torsion_flag, improp_flag):
-# Check type of potential, determine type of unit conversion is necessary
- global beconv
- if angle_flag:
- global aeconv
- if torsion_flag:
- global deconv
- if improp_flag:
- global ieconv
- if manual_flag == False:
- # Chk bond potential
- if bstyle == '' or bstyle == 'harmonic':
- beconv = econv / (2*pow(lconv,2))
- else:
- print 'Cannot find bond potential type, use manual units'
- Abort()
- if angle_flag:
- if astyle == '' or astyle == 'harmonic':
- aeconv = econv
- elif astyle == 'cosine/squared':
- aeconv = econv / 2
- else:
- print 'Cannot find angle potential type, use manual units'
- Abort()
- # torsion and improper not implemented fully
- elif torsion_flag:
- if dstyle == '' or dstyle == 'harmonic':
- deconv = econv
- else:
- print 'Cannot find torsion potential type, use manual units'
- Abort()
- elif improp_flag:
- if istyle == '' or istyle == 'harmonic':
- ieconv = econv
- else:
- print 'Cannot find improper potential type, use manual units'
- Abort()
- else:
- # Modify as needed
- print 'Warning: Manual units used, set potential conversion units in script'
- beconv = 1
- if angle_flag:
- aeconv = 1
- if torsion_flag:
- deconv = 1
- if improp_flag:
- ieconv = 1
-
-
-### Parse input ###
-if len(sys.argv) == 1:
- helpme()
- sys.exit()
-manual_units = False # Turned on via command line
-args = list(sys.argv[1:])
-myopts, args = getopt.gnu_getopt(args, 'fh', ['pair-style=', 'bond-style=', 'angle-style=',
- 'dihedral-style=', 'improper-style=', 'name=', 'units'])
-filenames = list(args)
-pstyle = ''; bstyle = ''; astyle = ''; dstyle = ''; istyle = ''
-name = ''
-for opt, arg in myopts:
- if opt in ('-f'):
- filenames = arg
- elif opt in ('--pair-style'):
- pstyle = arg
- elif opt in ('--bond-style'):
- bstyle = arg
- elif opt in ('--angle-style'):
- astyle = arg
- elif opt in ('--dihedral-style'):
- dstyle = arg
- elif opt in ('--improper-style'):
- istyle = arg
- elif opt in ('--name'):
- name = arg
- elif opt in ('--units'):
- manual_units = True
- print 'Manual units enabled, modify python script accordingly'
- elif opt in ('-h', '--help'):
- helpme()
- sys.exit()
-
-### Check input filenames, make sure they exist ###
-print 'Converting: '
-for i in range(len(filenames)):
- if os.path.isfile(filenames[i]):
- print '', filenames[i]
- else:
- print 'invalid filename:', filenames[i]
- Abort()
-print 'from EMC .prm to moltemplate .lt format\n'
-
-### Open all files ###
-f = [open(fname, 'r') for fname in filenames]
-
-### All these settings from DEFINE should be list of fixed size ###
-ffname = [[] for i in range(len(f))]
-fftype = [[] for i in range(len(f))]
-version = [[] for i in range(len(f))]
-created1 = [[] for i in range(len(f))]
-created2 = [[] for i in range(len(f))]
-length = [[] for i in range(len(f))]
-energy = [[] for i in range(len(f))]
-density = [[] for i in range(len(f))]
-mix = [[] for i in range(len(f))]
-nbonded = [[] for i in range(len(f))]
-inner = [[] for i in range(len(f))]
-cutoff = [[] for i in range(len(f))]
-pair14 = [[] for i in range(len(f))]
-angle_def = [[] for i in range(len(f))]
-torsion_def = [[] for i in range(len(f))]
-improp_def = [[] for i in range(len(f))] # not all prm have this
-
-### Parse DEFINE section, save info for each file ###
-for i in range(len(f)):
- grab = False
- for line in f[i]:
- if line.strip() == 'ITEM DEFINE':
- grab = True
- elif line.strip() == 'ITEM END':
- grab = False
- elif grab:
- if line.startswith('FFNAME'):
- ffname[i] = line.split()[1].strip()
- if line.startswith('FFTYPE'):
- fftype[i] = line.split()[1].strip()
- if line.startswith('VERSION'):
- version[i] = line.split()[1].strip()
- if line.startswith('CREATED'):
- created1[i] = line.split()[1].strip()
- created2[i] = line.split()[2].strip()
- if line.startswith('LENGTH'):
- length[i] = line.split()[1].strip()
- if line.startswith('ENERGY'):
- energy[i] = line.split()[1].strip()
- if line.startswith('DENSITY'):
- density[i] = line.split()[1].strip()
- if line.startswith('MIX'):
- mix[i] = line.split()[1].strip()
- if line.startswith('NBONDED'):
- nbonded[i] = line.split()[1].strip()
- if line.startswith('INNER'):
- inner[i] = line.split()[1].strip()
- if line.startswith('CUTOFF'):
- cutoff[i] = line.split()[1].strip()
- if line.startswith('PAIR14'):
- pair14[i] = line.split()[1].strip()
- if line.startswith('ANGLE'):
- angle_def[i] = line.split()[1].strip()
- if line.startswith('TORSION'):
- torsion_def[i] = line.split()[1].strip()
- if line.startswith('IMPROP'):
- improp_def[i] = line.split()[1].strip()
-
-### Sanity Checks ###
-for i in range(len(f)):
- for j in range(len(f)):
- if ffname[j] != ffname[i]:
- print 'force field files do not match'
- Abort()
- if length[j] != length[i]:
- print 'units not identical between files'
- Abort()
- if energy[j] != energy[i]:
- print 'units not identical between files'
- Abort()
- if density[j] != density[i]:
- print 'units not identical between files'
- Abort()
- if inner[j] != inner[i]:
- print 'inner cutoff not identical between files'
- Abort()
- if cutoff[j] != cutoff[i]:
- print 'cutoff not identical between files'
- Abort()
- if pair14[j] != pair14[i]:
- print '1-4 pair interaction not consistent between files'
- Abort()
-
-### Check if sections exist in PRM file ###
-angle_flag = False; torsion_flag = False; improp_flag = False
-for i in range(len(f)):
- if angle_def[i] == 'WARN':
- angle_flag = True
- if torsion_def[i] == 'WARN':
- torsion_flag = True
- if improp_def[i] == 'WARN':
- improp_flag = True
-
-### Check which units to use, trip convert flags ###
-length_flag = False; energy_flag = False; density_flag = False
-if length[0] != 'ANGSTROM':
- length_flag = True
-if energy[0] != 'KCAL/MOL':
- energy_flag = True
-if density[0] != 'G/CC':
- density_flag = True
-if manual_units == True:
- length_flag = False
- energy_flag = False
- density_flag = False
-Units(length_flag, energy_flag, density_flag)
-
-### Read Whole File, save to lists ###
-# Non-crucial sections include
-# BONDS, ANGLE, TORSION, IMPROP, NONBOND
-# Read all sections every time, only output sections when flags tripped
-f = [open(fname, 'r') for fname in filenames]
-masses = []; nonbond = []; bond = []; angle = []; torsion = []; improp = []
-equiv = []
-for i in range(len(f)):
- MASS = False
- NONBOND = False
- BOND = False
- ANGLE = False
- TORSION = False
- IMPROP = False
- EQUIV = False
- for line in f[i]:
- if line.strip() == 'ITEM MASS':
- MASS = True
- elif line.strip() == 'ITEM END':
- MASS = False
- elif MASS:
- if not line.startswith('#'):
- if not line.startswith('\n'):
- masses.append(line.strip().split())
- if line.strip() == 'ITEM NONBOND':
- NONBOND = True
- elif line.strip() == 'ITEM END':
- NONBOND = False
- elif NONBOND:
- if not line.startswith('#'):
- if not line.startswith('\n'):
- nonbond.append(line.strip().split())
- if line.strip() == 'ITEM BOND':
- BOND = True
- elif line.strip() == 'ITEM END':
- BOND = False
- elif BOND:
- if not line.startswith('#'):
- if not line.startswith('\n'):
- bond.append(line.strip().split())
- if line.strip() == 'ITEM ANGLE':
- ANGLE = True
- elif line.strip() == 'ITEM END':
- ANGLE = False
- elif ANGLE:
- if not line.startswith('#'):
- if not line.startswith('\n'):
- angle.append(line.strip().split())
- if line.strip() == 'ITEM TORSION':
- TORSION = True
- elif line.strip() == 'ITEM END':
- TORSION = False
- elif TORSION:
- if not line.startswith('#'):
- if not line.startswith('\n'):
- torsion.append(line.strip().split())
- if line.strip() == 'ITEM IMPROP':
- IMPROP = True
- elif line.strip() == 'ITEM END':
- IMPROP = False
- elif IMPROP:
- if not line.startswith('#'):
- if not line.startswith('\n'):
- improp.append(line.strip().split())
- if line.strip() == 'ITEM EQUIVALENCE':
- EQUIV = True
- elif line.strip() == 'ITEM END':
- EQUIV = False
- elif EQUIV:
- if not line.startswith('#'):
- if not line.startswith('\n'):
- equiv.append(line.strip().split())
-### Close prm files ###
-for fname in f:
- fname.close()
-
-### Sanity checks before writing LT files ###
-# Check Equiv
-for i in range(len(equiv)):
- for j in range(len(equiv)):
- if (equiv[i][0] == equiv[j][0]) and (equiv[i] != equiv[j]):
- print 'Error: Identical atom types with different equivalences'
- Abort()
-# Check Masses
-for i in range(len(masses)):
- for j in range(len(masses)):
- if (masses[i][0] == masses[j][0]) and (masses[i][1] != masses[j][1]):
- print 'Error: Identical types with different mass'
- Abort()
-# Check Nonbond
-for i in range(len(nonbond)):
- for j in range(len(nonbond)):
- if (nonbond[i][0] == nonbond[j][0]) and (nonbond[i][1] == nonbond[j][1]) and ((nonbond[i][2] != nonbond[j][2]) or (nonbond[i][3] != nonbond[j][3])):
- print 'Error: Identical types with different pair-interactions'
- Abort()
-
-### Remove double equivalences ###
-for i in range(len(equiv)):
- once = True
- for j in range(len(equiv)):
- if (equiv[i][0] == equiv[j][0]) and once:
- once = False
- elif (equiv[i][0] == equiv[j][0]):
- equiv[j][1] = None
- equiv[j][2] = 'duplicate'
- if len(equiv[i]) != 6:
- print 'Warning: Incorrect equivalence formatting for type %s' % equiv[i][0],\
- 'skipping type, topology may not be complete'
- equiv[i][1] = None
- equiv[i][2] = 'invalid_format'
-
-### Check Potential Styles and Set Units ###
-ChkPotential(manual_units, angle_flag, torsion_flag, improp_flag)
-
-### Set output LT file ###
-fname = 'ff_output.lt'
-if name == '':
- fname = ffname[0] + '.lt'
-else:
- fname = name + '.lt'
-foutput = open(fname, 'w')
-
-### Output to LT format ###
-foutput.write('# Autogenerated by EMC 2 LT tool v%s on %s\n' % (__version__, str(datetime.date.today())))
-foutput.write('#\n# ')
-for i in range(len(sys.argv)):
- foutput.write('%s ' % sys.argv[i])
-foutput.write('\n')
-foutput.write('#\n')
-foutput.write('# Adapted from EMC by Pieter J. in \'t Veld\n')
-foutput.write('# Originally written as, FFNAME:%s STYLE:%s VERSION:%s on %s %s\n' %
- (ffname[0], fftype[0], version[0], created1[0], created2[0]))
-foutput.write('\n')
-foutput.write('%s {\n' % ffname[0])
-
-# Charges not necessary? emc file assign charges in smiles, which would
-# be in the per-molecule files created by moltemplate user... not here
-
-### Mass Info ###
-foutput.write(' write_once("Data Masses") {\n')
-for i in range(len(masses)):
- if equiv[i][1] != None:
- foutput.write(' @atom:%s %f # %s\n' %
- (masses[i][0], float(masses[i][1]), masses[i][0]))
-foutput.write(' } # end of atom masses\n\n')
-
-### Equiv Info ###
-# Write Equivalence
-foutput.write(' # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup -----\n')
-for i in range(len(equiv)):
- if equiv[i][1] != None:
- foutput.write(' replace{ @atom:%s @atom:%s_b%s_a%s_d%s_i%s}\n' %
- (equiv[i][0], equiv[i][0], equiv[i][2], equiv[i][3], equiv[i][4], equiv[i][5]))
-foutput.write(' # END EQUIVALENCE\n\n')
-
-### Nonbonded Info ###
-if pstyle == '':
- print 'Warning: no non-bonded potential provided, assuming lj/cut/coul/long'
- pstyle = 'lj/cut/coul/long'
-foutput.write(' write_once("In Settings") {\n')
-foutput.write(' # ----- Non-Bonded interactions -----\n')
-# Add new types from equivalence
-for i in range(len(equiv)):
- once = True
- for j in range(len(nonbond)):
- # Get terms for new types
- if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][0]):
- if not equiv[i][1] == nonbond[j][1]:
- line = '%s %s %s %s' % (equiv[i][0], nonbond[j][1], nonbond[j][2], nonbond[j][3])
- nonbond.append(line.split())
- if once:
- once = False
- line = '%s %s %s %s' % (equiv[i][0], equiv[i][0], nonbond[j][2], nonbond[j][3])
- nonbond.append(line.split())
- if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][1]):
- line = '%s %s %s %s' % (equiv[i][0], nonbond[j][0], nonbond[j][2], nonbond[j][3])
- if line.split() != nonbond[-1]:
- nonbond.append(line.split())
-for i in range(len(nonbond)):
- atom1name = None
- atom2name = None
- # Cross Terms + Diagonal, normal
- for j in range(len(equiv)):
- if nonbond[i][0] == equiv[j][0]:
- atom1name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][0], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5])
- if nonbond[i][1] == equiv[j][0]:
- atom2name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][1], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5])
- #foutput.write(' pair_coeff @atom:%s @atom:%s %s %f %f' %
- # (nonbond[i][0], nonbond[i][1], pstyle, float(nonbond[i][2])*econv, float(nonbond[i][2])*lconv))
- foutput.write(' pair_coeff @atom:%s @atom:%s %s %f %f' %
- (atom1name, atom2name, pstyle, float(nonbond[i][3])*econv, float(nonbond[i][2])*lconv))
- foutput.write(' # %s-%s\n' % (nonbond[i][0], nonbond[i][1]))
-foutput.write(' } # end of nonbonded parameters\n\n')
-
-### Bond Info ###
-if bstyle == '':
- print 'Warning: no bond potential provided, assuming harmonic'
- bstyle == 'harmonic'
-foutput.write(' write_once("In Settings") {\n')
-foutput.write(' # ----- Bonds -----\n')
-for i in range(len(bond)):
- foutput.write(' bond_coeff @bond:%s-%s %s %f %f' %
- (bond[i][0], bond[i][1], bstyle, float(bond[i][2])*beconv, float(bond[i][3])*lconv))
- foutput.write(' # %s-%s\n' % (bond[i][0], bond[i][1]))
-foutput.write(' }\n\n')
-foutput.write(' write_once("Data Bonds By Type") {\n')
-for i in range(len(bond)):
- foutput.write(' @bond:%s-%s @atom:*_b%s_a*_d*_i* @atom:*_b%s_a*_d*_i*\n' %
- (bond[i][0], bond[i][1], bond[i][0], bond[i][1]))
-foutput.write(' } # end of bonds\n\n')
-
-### Angle Info ###
-if angle_flag:
- if astyle == '':
- print 'Warning: no angle potential provided, assuming harmonic'
- astyle == 'harmonic'
- foutput.write(' write_once("In Settings") {\n')
- foutput.write(' # ----- Angles -----\n')
- for i in range(len(angle)):
- foutput.write(' angle_coeff @angle:%s-%s-%s %s %f %f' %
- (angle[i][0], angle[i][1], angle[i][2], astyle, float(angle[i][3])*aeconv, float(angle[i][4])))
- foutput.write(' # %s-%s-%s\n' % (angle[i][0], angle[i][1], angle[i][2]))
- foutput.write(' }\n\n')
- foutput.write(' write_once("Data Angles By Type") {\n')
- for i in range(len(angle)):
- foutput.write(' @angle:%s-%s-%s @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i*\n' %
- (angle[i][0], angle[i][1], angle[i][2], angle[i][0], angle[i][1], angle[i][2]))
- foutput.write(' } # end of angles\n\n')
-
-### Torsion/Dihedral Info ###a
-# Incomplete
-if torsion_flag:
- if dstyle == '':
- print 'Warning: no dihedral/torsion potential provided, assuming harmonic'
- dstyle == 'harmonic'
- foutput.write(' write_once("In Settings") {\n')
- foutput.write(' # ----- Dihedrals -----\n')
- for i in range(len(torsion)):
- foutput.write(' dihedral_coeff @dihedral:%s-%s-%s-%s %s %f %f %f %f\n' %
- (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], dstyle, float(torsion[i][4])*deconv, float(torsion[i][5]), float(torsion[i][6])))
- foutput.write(' }\n\n')
- foutput.write(' write_once("Data Dihedrals By Type") {\n')
- for i in range(len(torsion)):
- foutput.write(' @dihedral:%s-%s-%s-%s @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i*' %
- (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3]))
- foutput.write(' } # end of dihedrals\n\n')
-
-### Improper Info ###
-# Incomplete
-ieconv = econv # improper coeff conversion
-if improp_flag:
- if istyle == '':
- print 'Warning: no improper potential provided, assuming harmonic'
- istyle == 'harmonic'
- foutput.write(' write_once("In Settings") {\n')
- foutput.write(' # ----- Impropers -----\n')
- # As discussed, a check for convention of impropers is probably needed here
- for i in range(len(improp)):
- foutput.write(' improper_coeff @improper:%s-%s-%s-%s %s %f %f\n' %
- (improp[i][0], improp[i][1], improp[i][2], improp[i][3], istyle,
- float(improp[i][4]), float(improp[i][5])))
- foutput.write(' }\n\n')
- foutput.write(' write_once("Data Impropers By Type") {\n')
- for i in range(len(improp)):
- foutput.write(' @improper:%s-%s-%s-%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s' %
- (improp[i][0], improp[i][1], improp[i][2], improp[i][3], improp[i][0], improp[i][1], improp[i][2], improp[i][3]))
- foutput.write(' } # end of impropers\n\n')
-
-### Initialization Info ###
-print 'Warning: Attempting to write generic "In Init" section,',\
- 'further modification after this script is extremely likely'
-WriteInit()
-
-foutput.write('} # %s\n' % ffname[0])
-sys.exit()
diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..2e20697a439f63ffce9992c2c242d7cea4bd85e1
--- /dev/null
+++ b/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt
@@ -0,0 +1,42 @@
+The files in this directory are used to create the "martini.lt" file
+(containing MARTINI force field parameters for moltemplate).
+These .PRM files are distributed with "EMC" written by Pieter J. in 't Veld.
+The original MARTINI files are distributed at http://cgmartini.nl
+
+Conversion from EMC (.PRM) format to moltemplate (.LT) format was
+done using the "emcprm2lt.py" script written by David Stelter.
+Here is an example how to use the emcprm2lt.py script:
+
+emcprm2lt.py martini.prm lipids.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini
+
+This will generate a file named "martini.lt" which (in this example)
+only includes the force field parameters for lipids and cholestrol.
+Later you can define new molecules in moltemplate using:
+
+import "martini.lt"
+NewMolecule inherits MARTINI {
+ write("Data Atoms") {...atom coordinates and types go here...}
+ write("Data Bond List") {...list of bonds goes here...}
+}
+
+See "DOPC.lt" in /examples/coarse_grained/MARTINI_examples/ for more details.
+
+(Note: The rigid bond constraints used for cholesterol in the original MARTINI
+ model for cholesterol have been replaced by stiff but flexible bonds.
+ There is a trade-off between increasing the stiffness of the bonds
+ and using larger time steps. To alter the stiffness of the bonds
+ edit the "ITEM BOND" section of the "cholesterol.prm", edit the "k"
+ parameters (3rd column, for the "S..." entries, and run "emcprm2lt.py" again.)
+
+---- Credits: ----
+emcprm2lt.py was written by David Stelter
+EMC was written by Pieter J. in 't Veld
+MARTINI was created by S.J. Marrink and coworkers (http://cgmartini.nl)
+
+---- additional citation request ----
+
+Since we borrowed force field parameters from files distributed with EMC,
+if you use files generated by "emcprm2lt.py", please also cite the EMC paper:
+P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358
+
+
diff --git a/tools/moltemplate/moltemplate/force_fields/martini/aminoacids.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/aminoacids.prm
similarity index 100%
rename from tools/moltemplate/moltemplate/force_fields/martini/aminoacids.prm
rename to tools/moltemplate/moltemplate/force_fields/martini_original_format/aminoacids.prm
diff --git a/tools/moltemplate/moltemplate/force_fields/martini/cholesterol.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm
similarity index 98%
rename from tools/moltemplate/moltemplate/force_fields/martini/cholesterol.prm
rename to tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm
index 7d78eed759b161f9edb9f5f141d5de6822b0093e..f9b4f7b8d017cee41a48dbf888aaa4fd8998c54f 100644
--- a/tools/moltemplate/moltemplate/force_fields/martini/cholesterol.prm
+++ b/tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm
@@ -78,6 +78,7 @@ SP12 SP1 SP12 SP12 SP12 SP12
ITEM END
# Bond parameters
+# To change the bond stiffness, edit the "k" parameter
ITEM BOND
diff --git a/tools/moltemplate/moltemplate/force_fields/martini/lipids.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/lipids.prm
similarity index 100%
rename from tools/moltemplate/moltemplate/force_fields/martini/lipids.prm
rename to tools/moltemplate/moltemplate/force_fields/martini_original_format/lipids.prm
diff --git a/tools/moltemplate/moltemplate/force_fields/martini/martini.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/martini.prm
similarity index 100%
rename from tools/moltemplate/moltemplate/force_fields/martini/martini.prm
rename to tools/moltemplate/moltemplate/force_fields/martini_original_format/martini.prm
diff --git a/tools/moltemplate/moltemplate/force_fields/martini/polymers.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/polymers.prm
similarity index 100%
rename from tools/moltemplate/moltemplate/force_fields/martini/polymers.prm
rename to tools/moltemplate/moltemplate/force_fields/martini_original_format/polymers.prm
diff --git a/tools/moltemplate/moltemplate/force_fields/martini/sugars.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/sugars.prm
similarity index 100%
rename from tools/moltemplate/moltemplate/force_fields/martini/sugars.prm
rename to tools/moltemplate/moltemplate/force_fields/martini_original_format/sugars.prm
diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa.lt b/tools/moltemplate/moltemplate/force_fields/oplsaa.lt
index 92b2628df5688c65175142883f56baca52cd5f20..7bb69a7445333d46dde6c65c60a76be55ba8d183 100644
--- a/tools/moltemplate/moltemplate/force_fields/oplsaa.lt
+++ b/tools/moltemplate/moltemplate/force_fields/oplsaa.lt
@@ -1,6 +1,18 @@
-# This file contains OPLSAA parameters and rules for creating
-# angle, dihedral, and improper interactions according to OPLSAA conventions.
-# These parameters are taken from those distributed with BOSS Version 4.8.
+# This file contains OPLSAA parameters and rules for creating angle, dihedral,
+# and improper interactions according to OPLSAA conventions, taken from
+# "OPLS All-Atom Parameters for Organic Molecules, Ions,
+# Peptides & Nucleic Acids, July 2008" and distributed with BOSS Version 4.8.
+# This file was generated automatically using this script:
+#
+# tinkerparm2lt.py -name OPLSAA -file oplsaa.prm -dihedral-style opls -zeropad 3
+#
+# The "oplsaa.prm" file was downloaded on 2018-6-15 from the TINKER website
+# https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+# (Corrections to imrpopers were added by David Huang (adelaide.edu.au))
+# (Additional conversion details are explained at the end of this file.)
+# Urey-Bradley parameters are not included, and a quadratic energy function
+# is used (rather than a cosine) for the improper interactions (in order
+# to take advantage of available GPU acceleration in LAMMPS at this time).
#
# USAGE: You can create molecules using this force-field this way:
#
@@ -13,6 +25,8 @@
# }
# }
#
+# You can omit the atom charge in your molecule definition.
+# (Partial charges will be assigned later according to the force field rules.)
# Responsibility for choosing the atom types (eg "@atom:88", "@atom:89") falls
# on the user. You must select the type of each atom in the molecule carefully
# by looking at the description in the "In Charges" section of this file
@@ -23,7 +37,6 @@
-
OPLSAA {
# Below we will use lammps "set" command to assign atom charges
@@ -1860,912 +1873,912 @@ OPLSAA {
# @atom names we have been using abovee are equivalent to the complete
# @atom names used below:
- replace{ @atom:1 @atom:1_b1_a1_d1_i1 }
- replace{ @atom:2 @atom:2_b2_a2_d2_i2 }
- replace{ @atom:3 @atom:3_b3_a3_d3_i3 }
- replace{ @atom:4 @atom:4_b4_a4_d4_i4 }
- replace{ @atom:5 @atom:5_b5_a5_d5_i5 }
- replace{ @atom:6 @atom:6_b6_a6_d6_i6 }
- replace{ @atom:7 @atom:7_b7_a7_d7_i7 }
- replace{ @atom:8 @atom:8_b8_a8_d8_i8 }
- replace{ @atom:9 @atom:9_b6_a6_d6_i6 }
- replace{ @atom:10 @atom:10_b6_a6_d6_i6 }
- replace{ @atom:11 @atom:11_b6_a6_d6_i6 }
- replace{ @atom:12 @atom:12_b6_a6_d6_i6 }
- replace{ @atom:13 @atom:13_b2_a2_d2_i2 }
- replace{ @atom:14 @atom:14_b9_a9_d9_i9 }
- replace{ @atom:15 @atom:15_b10_a10_d10_i10 }
- replace{ @atom:16 @atom:16_b11_a11_d11_i11 }
- replace{ @atom:17 @atom:17_b12_a12_d12_i12 }
- replace{ @atom:18 @atom:18_b13_a13_d13_i13 }
- replace{ @atom:19 @atom:19_b14_a14_d14_i14 }
- replace{ @atom:20 @atom:20_b5_a5_d5_i5 }
- replace{ @atom:21 @atom:21_b7_a7_d7_i7 }
- replace{ @atom:22 @atom:22_b6_a6_d6_i6 }
- replace{ @atom:23 @atom:23_b2_a2_d2_i2 }
- replace{ @atom:24 @atom:24_b15_a15_d15_i15 }
- replace{ @atom:25 @atom:25_b15_a15_d15_i15 }
- replace{ @atom:26 @atom:26_b16_a16_d16_i16 }
- replace{ @atom:27 @atom:27_b16_a16_d16_i16 }
- replace{ @atom:28 @atom:28_b17_a17_d17_i17 }
- replace{ @atom:29 @atom:29_b17_a17_d17_i17 }
- replace{ @atom:30 @atom:30_b6_a6_d6_i6 }
- replace{ @atom:31 @atom:31_b2_a2_d2_i2 }
- replace{ @atom:32 @atom:32_b6_a6_d6_i6 }
- replace{ @atom:33 @atom:33_b2_a2_d2_i2 }
- replace{ @atom:34 @atom:34_b6_a6_d6_i6 }
- replace{ @atom:35 @atom:35_b2_a2_d2_i2 }
- replace{ @atom:36 @atom:36_b18_a18_d18_i18 }
- replace{ @atom:37 @atom:37_b19_a19_d19_i19 }
- replace{ @atom:38 @atom:38_b6_a6_d6_i6 }
- replace{ @atom:39 @atom:39_b10_a10_d10_i10 }
- replace{ @atom:40 @atom:40_b13_a13_d13_i13 }
- replace{ @atom:41 @atom:41_b20_a20_d20_i20 }
- replace{ @atom:42 @atom:42_b6_a6_d6_i6 }
- replace{ @atom:43 @atom:43_b2_a2_d2_i2 }
- replace{ @atom:44 @atom:44_b2_a2_d2_i2 }
- replace{ @atom:45 @atom:45_b21_a21_d21_i21 }
- replace{ @atom:46 @atom:46_b10_a10_d10_i10 }
- replace{ @atom:47 @atom:47_b21_a21_d21_i21 }
- replace{ @atom:48 @atom:48_b13_a13_d13_i13 }
- replace{ @atom:49 @atom:49_b21_a21_d21_i21 }
- replace{ @atom:50 @atom:50_b22_a22_d22_i22 }
- replace{ @atom:51 @atom:51_b23_a23_d23_i23 }
- replace{ @atom:52 @atom:52_b6_a6_d6_i6 }
- replace{ @atom:53 @atom:53_b4_a4_d4_i4 }
- replace{ @atom:54 @atom:54_b24_a24_d24_i24 }
- replace{ @atom:55 @atom:55_b3_a3_d3_i3 }
- replace{ @atom:56 @atom:56_b6_a6_d6_i6 }
- replace{ @atom:57 @atom:57_b25_a25_d25_i25 }
- replace{ @atom:58 @atom:58_b26_a26_d26_i26 }
- replace{ @atom:59 @atom:59_b27_a27_d27_i27 }
- replace{ @atom:60 @atom:60_b28_a28_d28_i28 }
- replace{ @atom:61 @atom:61_b29_a29_d29_i29 }
- replace{ @atom:62 @atom:62_b30_a30_d30_i30 }
- replace{ @atom:63 @atom:63_b31_a31_d31_i31 }
- replace{ @atom:64 @atom:64_b32_a32_d32_i32 }
- replace{ @atom:65 @atom:65_b31_a31_d31_i31 }
- replace{ @atom:66 @atom:66_b32_a32_d32_i32 }
- replace{ @atom:67 @atom:67_b33_a33_d33_i33 }
- replace{ @atom:68 @atom:68_b34_a34_d34_i34 }
- replace{ @atom:69 @atom:69_b35_a35_d35_i35 }
- replace{ @atom:70 @atom:70_b36_a36_d36_i36 }
- replace{ @atom:71 @atom:71_b37_a37_d37_i37 }
- replace{ @atom:72 @atom:72_b38_a38_d38_i38 }
- replace{ @atom:73 @atom:73_b39_a39_d39_i39 }
- replace{ @atom:74 @atom:74_b40_a40_d40_i40 }
- replace{ @atom:75 @atom:75_b41_a41_d41_i41 }
- replace{ @atom:76 @atom:76_b42_a42_d42_i42 }
- replace{ @atom:77 @atom:77_b43_a43_d43_i43 }
- replace{ @atom:78 @atom:78_b44_a44_d44_i44 }
- replace{ @atom:79 @atom:79_b45_a45_d45_i45 }
- replace{ @atom:80 @atom:80_b13_a13_d13_i13 }
- replace{ @atom:81 @atom:81_b13_a13_d13_i13 }
- replace{ @atom:82 @atom:82_b13_a13_d13_i13 }
- replace{ @atom:83 @atom:83_b13_a13_d13_i13 }
- replace{ @atom:84 @atom:84_b13_a13_d13_i13 }
- replace{ @atom:85 @atom:85_b46_a46_d46_i46 }
- replace{ @atom:86 @atom:86_b47_a47_d47_i47 }
- replace{ @atom:87 @atom:87_b47_a47_d47_i47 }
- replace{ @atom:88 @atom:88_b47_a47_d47_i47 }
- replace{ @atom:89 @atom:89_b46_a46_d46_i46 }
- replace{ @atom:90 @atom:90_b48_a48_d48_i48 }
- replace{ @atom:91 @atom:91_b49_a49_d49_i49 }
- replace{ @atom:92 @atom:92_b48_a48_d48_i48 }
- replace{ @atom:93 @atom:93_b13_a13_d13_i13 }
- replace{ @atom:94 @atom:94_b13_a13_d13_i13 }
- replace{ @atom:95 @atom:95_b50_a50_d50_i50 }
- replace{ @atom:96 @atom:96_b5_a5_d5_i5 }
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+ replace{ @atom:387 @atom:387_b052_a052_d052_i052 }
+ replace{ @atom:388 @atom:388_b020_a020_d020_i020 }
+ replace{ @atom:389 @atom:389_b013_a013_d013_i013 }
+ replace{ @atom:390 @atom:390_b046_a046_d046_i046 }
+ replace{ @atom:391 @atom:391_b064_a064_d064_i064 }
+ replace{ @atom:392 @atom:392_b052_a052_d052_i052 }
+ replace{ @atom:393 @atom:393_b020_a020_d020_i020 }
+ replace{ @atom:394 @atom:394_b013_a013_d013_i013 }
+ replace{ @atom:395 @atom:395_b046_a046_d046_i046 }
+ replace{ @atom:396 @atom:396_b013_a013_d013_i013 }
+ replace{ @atom:397 @atom:397_b046_a046_d046_i046 }
+ replace{ @atom:398 @atom:398_b048_a048_d048_i048 }
+ replace{ @atom:399 @atom:399_b013_a013_d013_i013 }
+ replace{ @atom:400 @atom:400_b046_a046_d046_i046 }
+ replace{ @atom:401 @atom:401_b048_a048_d048_i048 }
+ replace{ @atom:402 @atom:402_b013_a013_d013_i013 }
+ replace{ @atom:403 @atom:403_b046_a046_d046_i046 }
+ replace{ @atom:404 @atom:404_b048_a048_d048_i048 }
+ replace{ @atom:405 @atom:405_b013_a013_d013_i013 }
+ replace{ @atom:406 @atom:406_b003_a003_d003_i003 }
+ replace{ @atom:407 @atom:407_b004_a004_d004_i004 }
+ replace{ @atom:408 @atom:408_b020_a020_d020_i020 }
+ replace{ @atom:409 @atom:409_b013_a013_d013_i013 }
+ replace{ @atom:410 @atom:410_b046_a046_d046_i046 }
+ replace{ @atom:411 @atom:411_b003_a003_d003_i003 }
+ replace{ @atom:412 @atom:412_b003_a003_d003_i003 }
+ replace{ @atom:413 @atom:413_b048_a048_d048_i048 }
+ replace{ @atom:414 @atom:414_b020_a020_d020_i020 }
+ replace{ @atom:415 @atom:415_b079_a079_d079_i079 }
+ replace{ @atom:416 @atom:416_b023_a023_d023_i023 }
+ replace{ @atom:417 @atom:417_b013_a013_d013_i013 }
+ replace{ @atom:418 @atom:418_b046_a046_d046_i046 }
+ replace{ @atom:419 @atom:419_b024_a024_d024_i024 }
+ replace{ @atom:420 @atom:420_b045_a045_d045_i045 }
+ replace{ @atom:421 @atom:421_b024_a024_d024_i024 }
+ replace{ @atom:422 @atom:422_b045_a045_d045_i045 }
+ replace{ @atom:423 @atom:423_b013_a013_d013_i013 }
+ replace{ @atom:424 @atom:424_b046_a046_d046_i046 }
+ replace{ @atom:425 @atom:425_b013_a013_d013_i013 }
+ replace{ @atom:426 @atom:426_b046_a046_d046_i046 }
+ replace{ @atom:427 @atom:427_b013_a013_d013_i013 }
+ replace{ @atom:428 @atom:428_b046_a046_d046_i046 }
+ replace{ @atom:429 @atom:429_b048_a048_d048_i048 }
+ replace{ @atom:430 @atom:430_b048_a048_d048_i048 }
+ replace{ @atom:431 @atom:431_b013_a013_d013_i013 }
+ replace{ @atom:432 @atom:432_b013_a013_d013_i013 }
+ replace{ @atom:433 @atom:433_b013_a013_d013_i013 }
+ replace{ @atom:434 @atom:434_b079_a079_d079_i079 }
+ replace{ @atom:435 @atom:435_b023_a023_d023_i023 }
+ replace{ @atom:436 @atom:436_b022_a022_d022_i022 }
+ replace{ @atom:437 @atom:437_b022_a022_d022_i022 }
+ replace{ @atom:438 @atom:438_b023_a023_d023_i023 }
+ replace{ @atom:439 @atom:439_b013_a013_d013_i013 }
+ replace{ @atom:440 @atom:440_b013_a013_d013_i013 }
+ replace{ @atom:441 @atom:441_b080_a080_d080_i080 }
+ replace{ @atom:442 @atom:442_b060_a060_d060_i060 }
+ replace{ @atom:443 @atom:443_b081_a081_d081_i081 }
+ replace{ @atom:444 @atom:444_b057_a057_d057_i057 }
+ replace{ @atom:445 @atom:445_b045_a045_d045_i045 }
+ replace{ @atom:446 @atom:446_b013_a013_d013_i013 }
+ replace{ @atom:447 @atom:447_b082_a082_d082_i082 }
+ replace{ @atom:448 @atom:448_b083_a083_d083_i083 }
+ replace{ @atom:449 @atom:449_b084_a084_d084_i084 }
+ replace{ @atom:450 @atom:450_b082_a082_d082_i082 }
+ replace{ @atom:451 @atom:451_b085_a085_d085_i085 }
+ replace{ @atom:452 @atom:452_b061_a061_d061_i061 }
+ replace{ @atom:453 @atom:453_b057_a057_d057_i057 }
+ replace{ @atom:454 @atom:454_b045_a045_d045_i045 }
+ replace{ @atom:455 @atom:455_b084_a084_d084_i084 }
+ replace{ @atom:456 @atom:456_b013_a013_d013_i013 }
+ replace{ @atom:457 @atom:457_b013_a013_d013_i013 }
+ replace{ @atom:458 @atom:458_b047_a047_d047_i047 }
+ replace{ @atom:459 @atom:459_b047_a047_d047_i047 }
+ replace{ @atom:460 @atom:460_b086_a086_d086_i086 }
+ replace{ @atom:461 @atom:461_b056_a056_d056_i056 }
+ replace{ @atom:462 @atom:462_b048_a048_d048_i048 }
+ replace{ @atom:463 @atom:463_b048_a048_d048_i048 }
+ replace{ @atom:464 @atom:464_b048_a048_d048_i048 }
+ replace{ @atom:465 @atom:465_b049_a049_d049_i049 }
+ replace{ @atom:466 @atom:466_b049_a049_d049_i049 }
+ replace{ @atom:467 @atom:467_b049_a049_d049_i049 }
+ replace{ @atom:468 @atom:468_b056_a056_d056_i056 }
+ replace{ @atom:469 @atom:469_b048_a048_d048_i048 }
+ replace{ @atom:470 @atom:470_b049_a049_d049_i049 }
+ replace{ @atom:471 @atom:471_b056_a056_d056_i056 }
+ replace{ @atom:472 @atom:472_b059_a059_d059_i059 }
+ replace{ @atom:473 @atom:473_b048_a048_d048_i048 }
+ replace{ @atom:474 @atom:474_b048_a048_d048_i048 }
+ replace{ @atom:475 @atom:475_b049_a049_d049_i049 }
+ replace{ @atom:476 @atom:476_b049_a049_d049_i049 }
+ replace{ @atom:477 @atom:477_b049_a049_d049_i049 }
+ replace{ @atom:478 @atom:478_b056_a056_d056_i056 }
+ replace{ @atom:479 @atom:479_b048_a048_d048_i048 }
+ replace{ @atom:480 @atom:480_b048_a048_d048_i048 }
+ replace{ @atom:481 @atom:481_b049_a049_d049_i049 }
+ replace{ @atom:482 @atom:482_b049_a049_d049_i049 }
+ replace{ @atom:483 @atom:483_b057_a057_d057_i057 }
+ replace{ @atom:484 @atom:484_b084_a084_d084_i084 }
+ replace{ @atom:485 @atom:485_b087_a087_d087_i087 }
+ replace{ @atom:486 @atom:486_b045_a045_d045_i045 }
+ replace{ @atom:487 @atom:487_b049_a049_d049_i049 }
+ replace{ @atom:488 @atom:488_b049_a049_d049_i049 }
+ replace{ @atom:489 @atom:489_b057_a057_d057_i057 }
+ replace{ @atom:490 @atom:490_b061_a061_d061_i061 }
+ replace{ @atom:491 @atom:491_b088_a088_d088_i088 }
+ replace{ @atom:492 @atom:492_b087_a087_d087_i087 }
+ replace{ @atom:493 @atom:493_b084_a084_d084_i084 }
+ replace{ @atom:494 @atom:494_b045_a045_d045_i045 }
+ replace{ @atom:495 @atom:495_b049_a049_d049_i049 }
+ replace{ @atom:496 @atom:496_b049_a049_d049_i049 }
+ replace{ @atom:497 @atom:497_b049_a049_d049_i049 }
+ replace{ @atom:498 @atom:498_b057_a057_d057_i057 }
+ replace{ @atom:499 @atom:499_b082_a082_d082_i082 }
+ replace{ @atom:500 @atom:500_b061_a061_d061_i061 }
+ replace{ @atom:501 @atom:501_b083_a083_d083_i083 }
+ replace{ @atom:502 @atom:502_b084_a084_d084_i084 }
+ replace{ @atom:503 @atom:503_b045_a045_d045_i045 }
+ replace{ @atom:504 @atom:504_b049_a049_d049_i049 }
+ replace{ @atom:505 @atom:505_b049_a049_d049_i049 }
+ replace{ @atom:506 @atom:506_b049_a049_d049_i049 }
+ replace{ @atom:507 @atom:507_b020_a020_d020_i020 }
+ replace{ @atom:508 @atom:508_b084_a084_d084_i084 }
+ replace{ @atom:509 @atom:509_b087_a087_d087_i087 }
+ replace{ @atom:510 @atom:510_b049_a049_d049_i049 }
+ replace{ @atom:511 @atom:511_b049_a049_d049_i049 }
+ replace{ @atom:512 @atom:512_b020_a020_d020_i020 }
+ replace{ @atom:513 @atom:513_b082_a082_d082_i082 }
+ replace{ @atom:514 @atom:514_b061_a061_d061_i061 }
+ replace{ @atom:515 @atom:515_b083_a083_d083_i083 }
+ replace{ @atom:516 @atom:516_b084_a084_d084_i084 }
+ replace{ @atom:517 @atom:517_b049_a049_d049_i049 }
+ replace{ @atom:518 @atom:518_b049_a049_d049_i049 }
+ replace{ @atom:519 @atom:519_b049_a049_d049_i049 }
+ replace{ @atom:520 @atom:520_b020_a020_d020_i020 }
+ replace{ @atom:521 @atom:521_b061_a061_d061_i061 }
+ replace{ @atom:522 @atom:522_b088_a088_d088_i088 }
+ replace{ @atom:523 @atom:523_b087_a087_d087_i087 }
+ replace{ @atom:524 @atom:524_b084_a084_d084_i084 }
+ replace{ @atom:525 @atom:525_b049_a049_d049_i049 }
+ replace{ @atom:526 @atom:526_b049_a049_d049_i049 }
+ replace{ @atom:527 @atom:527_b049_a049_d049_i049 }
+ replace{ @atom:528 @atom:528_b057_a057_d057_i057 }
+ replace{ @atom:529 @atom:529_b084_a084_d084_i084 }
+ replace{ @atom:530 @atom:530_b087_a087_d087_i087 }
+ replace{ @atom:531 @atom:531_b048_a048_d048_i048 }
+ replace{ @atom:532 @atom:532_b048_a048_d048_i048 }
+ replace{ @atom:533 @atom:533_b048_a048_d048_i048 }
+ replace{ @atom:534 @atom:534_b048_a048_d048_i048 }
+ replace{ @atom:535 @atom:535_b081_a081_d081_i081 }
+ replace{ @atom:536 @atom:536_b060_a060_d060_i060 }
+ replace{ @atom:537 @atom:537_b045_a045_d045_i045 }
+ replace{ @atom:538 @atom:538_b049_a049_d049_i049 }
+ replace{ @atom:539 @atom:539_b049_a049_d049_i049 }
+ replace{ @atom:540 @atom:540_b049_a049_d049_i049 }
+ replace{ @atom:541 @atom:541_b049_a049_d049_i049 }
+ replace{ @atom:542 @atom:542_b049_a049_d049_i049 }
+ replace{ @atom:543 @atom:543_b049_a049_d049_i049 }
+ replace{ @atom:544 @atom:544_b056_a056_d056_i056 }
+ replace{ @atom:545 @atom:545_b048_a048_d048_i048 }
+ replace{ @atom:546 @atom:546_b048_a048_d048_i048 }
+ replace{ @atom:547 @atom:547_b048_a048_d048_i048 }
+ replace{ @atom:548 @atom:548_b048_a048_d048_i048 }
+ replace{ @atom:549 @atom:549_b048_a048_d048_i048 }
+ replace{ @atom:550 @atom:550_b048_a048_d048_i048 }
+ replace{ @atom:551 @atom:551_b048_a048_d048_i048 }
+ replace{ @atom:552 @atom:552_b048_a048_d048_i048 }
+ replace{ @atom:553 @atom:553_b048_a048_d048_i048 }
+ replace{ @atom:554 @atom:554_b049_a049_d049_i049 }
+ replace{ @atom:555 @atom:555_b049_a049_d049_i049 }
+ replace{ @atom:556 @atom:556_b049_a049_d049_i049 }
+ replace{ @atom:557 @atom:557_b049_a049_d049_i049 }
+ replace{ @atom:558 @atom:558_b049_a049_d049_i049 }
+ replace{ @atom:559 @atom:559_b049_a049_d049_i049 }
+ replace{ @atom:560 @atom:560_b049_a049_d049_i049 }
+ replace{ @atom:561 @atom:561_b056_a056_d056_i056 }
+ replace{ @atom:562 @atom:562_b059_a059_d059_i059 }
+ replace{ @atom:563 @atom:563_b056_a056_d056_i056 }
+ replace{ @atom:564 @atom:564_b060_a060_d060_i060 }
+ replace{ @atom:565 @atom:565_b060_a060_d060_i060 }
+ replace{ @atom:566 @atom:566_b048_a048_d048_i048 }
+ replace{ @atom:567 @atom:567_b061_a061_d061_i061 }
+ replace{ @atom:568 @atom:568_b062_a062_d062_i062 }
+ replace{ @atom:569 @atom:569_b057_a057_d057_i057 }
+ replace{ @atom:570 @atom:570_b049_a049_d049_i049 }
+ replace{ @atom:571 @atom:571_b049_a049_d049_i049 }
+ replace{ @atom:572 @atom:572_b049_a049_d049_i049 }
+ replace{ @atom:573 @atom:573_b045_a045_d045_i045 }
+ replace{ @atom:574 @atom:574_b016_a016_d016_i016 }
+ replace{ @atom:575 @atom:575_b082_a082_d082_i082 }
+ replace{ @atom:576 @atom:576_b061_a061_d061_i061 }
+ replace{ @atom:577 @atom:577_b083_a083_d083_i083 }
+ replace{ @atom:578 @atom:578_b084_a084_d084_i084 }
+ replace{ @atom:579 @atom:579_b049_a049_d049_i049 }
+ replace{ @atom:580 @atom:580_b049_a049_d049_i049 }
+ replace{ @atom:581 @atom:581_b049_a049_d049_i049 }
+ replace{ @atom:582 @atom:582_b056_a056_d056_i056 }
+ replace{ @atom:583 @atom:583_b059_a059_d059_i059 }
+ replace{ @atom:584 @atom:584_b049_a049_d049_i049 }
+ replace{ @atom:585 @atom:585_b048_a048_d048_i048 }
+ replace{ @atom:586 @atom:586_b013_a013_d013_i013 }
+ replace{ @atom:587 @atom:587_b056_a056_d056_i056 }
+ replace{ @atom:588 @atom:588_b048_a048_d048_i048 }
+ replace{ @atom:589 @atom:589_b048_a048_d048_i048 }
+ replace{ @atom:590 @atom:590_b048_a048_d048_i048 }
+ replace{ @atom:591 @atom:591_b048_a048_d048_i048 }
+ replace{ @atom:592 @atom:592_b048_a048_d048_i048 }
+ replace{ @atom:593 @atom:593_b048_a048_d048_i048 }
+ replace{ @atom:594 @atom:594_b049_a049_d049_i049 }
+ replace{ @atom:595 @atom:595_b049_a049_d049_i049 }
+ replace{ @atom:596 @atom:596_b049_a049_d049_i049 }
+ replace{ @atom:597 @atom:597_b049_a049_d049_i049 }
+ replace{ @atom:598 @atom:598_b057_a057_d057_i057 }
+ replace{ @atom:599 @atom:599_b082_a082_d082_i082 }
+ replace{ @atom:600 @atom:600_b061_a061_d061_i061 }
+ replace{ @atom:601 @atom:601_b083_a083_d083_i083 }
+ replace{ @atom:602 @atom:602_b084_a084_d084_i084 }
+ replace{ @atom:603 @atom:603_b013_a013_d013_i013 }
+ replace{ @atom:604 @atom:604_b049_a049_d049_i049 }
+ replace{ @atom:605 @atom:605_b049_a049_d049_i049 }
+ replace{ @atom:606 @atom:606_b049_a049_d049_i049 }
+ replace{ @atom:607 @atom:607_b046_a046_d046_i046 }
+ replace{ @atom:608 @atom:608_b013_a013_d013_i013 }
+ replace{ @atom:609 @atom:609_b013_a013_d013_i013 }
+ replace{ @atom:610 @atom:610_b013_a013_d013_i013 }
+ replace{ @atom:611 @atom:611_b013_a013_d013_i013 }
+ replace{ @atom:612 @atom:612_b013_a013_d013_i013 }
+ replace{ @atom:613 @atom:613_b013_a013_d013_i013 }
+ replace{ @atom:614 @atom:614_b013_a013_d013_i013 }
+ replace{ @atom:615 @atom:615_b013_a013_d013_i013 }
+ replace{ @atom:616 @atom:616_b013_a013_d013_i013 }
+ replace{ @atom:617 @atom:617_b013_a013_d013_i013 }
+ replace{ @atom:618 @atom:618_b013_a013_d013_i013 }
+ replace{ @atom:619 @atom:619_b013_a013_d013_i013 }
+ replace{ @atom:620 @atom:620_b013_a013_d013_i013 }
+ replace{ @atom:621 @atom:621_b013_a013_d013_i013 }
+ replace{ @atom:622 @atom:622_b013_a013_d013_i013 }
+ replace{ @atom:623 @atom:623_b015_a015_d015_i015 }
+ replace{ @atom:624 @atom:624_b017_a017_d017_i017 }
+ replace{ @atom:625 @atom:625_b048_a048_d048_i048 }
+ replace{ @atom:626 @atom:626_b089_a089_d089_i089 }
+ replace{ @atom:627 @atom:627_b090_a090_d090_i090 }
+ replace{ @atom:628 @atom:628_b091_a091_d091_i091 }
+ replace{ @atom:629 @atom:629_b091_a091_d091_i091 }
+ replace{ @atom:630 @atom:630_b013_a013_d013_i013 }
+ replace{ @atom:631 @atom:631_b086_a086_d086_i086 }
+ replace{ @atom:632 @atom:632_b086_a086_d086_i086 }
+ replace{ @atom:633 @atom:633_b086_a086_d086_i086 }
+ replace{ @atom:634 @atom:634_b086_a086_d086_i086 }
+ replace{ @atom:635 @atom:635_b086_a086_d086_i086 }
+ replace{ @atom:636 @atom:636_b086_a086_d086_i086 }
+ replace{ @atom:637 @atom:637_b016_a016_d016_i016 }
+ replace{ @atom:638 @atom:638_b092_a092_d092_i092 }
+ replace{ @atom:639 @atom:639_b093_a093_d093_i093 }
+ replace{ @atom:640 @atom:640_b094_a094_d094_i094 }
+ replace{ @atom:641 @atom:641_b095_a095_d095_i095 }
+ replace{ @atom:642 @atom:642_b013_a013_d013_i013 }
+ replace{ @atom:643 @atom:643_b046_a046_d046_i046 }
+ replace{ @atom:644 @atom:644_b096_a096_d096_i096 }
+ replace{ @atom:645 @atom:645_b097_a097_d097_i097 }
+ replace{ @atom:646 @atom:646_b098_a098_d098_i098 }
+ replace{ @atom:647 @atom:647_b099_a099_d099_i099 }
replace{ @atom:648 @atom:648_b100_a100_d100_i100 }
- replace{ @atom:649 @atom:649_b47_a47_d47_i47 }
- replace{ @atom:650 @atom:650_b21_a21_d21_i21 }
- replace{ @atom:651 @atom:651_b46_a46_d46_i46 }
- replace{ @atom:652 @atom:652_b91_a91_d91_i91 }
- replace{ @atom:653 @atom:653_b91_a91_d91_i91 }
- replace{ @atom:654 @atom:654_b91_a91_d91_i91 }
- replace{ @atom:655 @atom:655_b48_a48_d48_i48 }
- replace{ @atom:656 @atom:656_b49_a49_d49_i49 }
- replace{ @atom:657 @atom:657_b48_a48_d48_i48 }
- replace{ @atom:658 @atom:658_b49_a49_d49_i49 }
- replace{ @atom:659 @atom:659_b48_a48_d48_i48 }
- replace{ @atom:660 @atom:660_b1_a1_d1_i1 }
- replace{ @atom:661 @atom:661_b48_a48_d48_i48 }
- replace{ @atom:662 @atom:662_b1_a1_d1_i1 }
- replace{ @atom:663 @atom:663_b65_a65_d65_i65 }
- replace{ @atom:664 @atom:664_b2_a2_d2_i2 }
- replace{ @atom:665 @atom:665_b48_a48_d48_i48 }
- replace{ @atom:666 @atom:666_b13_a13_d13_i13 }
- replace{ @atom:667 @atom:667_b1_a1_d1_i1 }
- replace{ @atom:668 @atom:668_b48_a48_d48_i48 }
- replace{ @atom:669 @atom:669_b1_a1_d1_i1 }
- replace{ @atom:670 @atom:670_b48_a48_d48_i48 }
- replace{ @atom:671 @atom:671_b65_a65_d65_i65 }
- replace{ @atom:672 @atom:672_b48_a48_d48_i48 }
- replace{ @atom:673 @atom:673_b66_a66_d66_i66 }
- replace{ @atom:674 @atom:674_b91_a91_d91_i91 }
- replace{ @atom:675 @atom:675_b15_a15_d15_i15 }
- replace{ @atom:676 @atom:676_b48_a48_d48_i48 }
- replace{ @atom:677 @atom:677_b48_a48_d48_i48 }
- replace{ @atom:678 @atom:678_b48_a48_d48_i48 }
- replace{ @atom:679 @atom:679_b48_a48_d48_i48 }
- replace{ @atom:680 @atom:680_b48_a48_d48_i48 }
- replace{ @atom:681 @atom:681_b49_a49_d49_i49 }
- replace{ @atom:682 @atom:682_b49_a49_d49_i49 }
- replace{ @atom:683 @atom:683_b48_a48_d48_i48 }
- replace{ @atom:684 @atom:684_b55_a55_d55_i55 }
- replace{ @atom:685 @atom:685_b45_a45_d45_i45 }
- replace{ @atom:686 @atom:686_b45_a45_d45_i45 }
- replace{ @atom:687 @atom:687_b49_a49_d49_i49 }
- replace{ @atom:688 @atom:688_b13_a13_d13_i13 }
- replace{ @atom:689 @atom:689_b13_a13_d13_i13 }
+ replace{ @atom:649 @atom:649_b047_a047_d047_i047 }
+ replace{ @atom:650 @atom:650_b021_a021_d021_i021 }
+ replace{ @atom:651 @atom:651_b046_a046_d046_i046 }
+ replace{ @atom:652 @atom:652_b091_a091_d091_i091 }
+ replace{ @atom:653 @atom:653_b091_a091_d091_i091 }
+ replace{ @atom:654 @atom:654_b091_a091_d091_i091 }
+ replace{ @atom:655 @atom:655_b048_a048_d048_i048 }
+ replace{ @atom:656 @atom:656_b049_a049_d049_i049 }
+ replace{ @atom:657 @atom:657_b048_a048_d048_i048 }
+ replace{ @atom:658 @atom:658_b049_a049_d049_i049 }
+ replace{ @atom:659 @atom:659_b048_a048_d048_i048 }
+ replace{ @atom:660 @atom:660_b001_a001_d001_i001 }
+ replace{ @atom:661 @atom:661_b048_a048_d048_i048 }
+ replace{ @atom:662 @atom:662_b001_a001_d001_i001 }
+ replace{ @atom:663 @atom:663_b065_a065_d065_i065 }
+ replace{ @atom:664 @atom:664_b002_a002_d002_i002 }
+ replace{ @atom:665 @atom:665_b048_a048_d048_i048 }
+ replace{ @atom:666 @atom:666_b013_a013_d013_i013 }
+ replace{ @atom:667 @atom:667_b001_a001_d001_i001 }
+ replace{ @atom:668 @atom:668_b048_a048_d048_i048 }
+ replace{ @atom:669 @atom:669_b001_a001_d001_i001 }
+ replace{ @atom:670 @atom:670_b048_a048_d048_i048 }
+ replace{ @atom:671 @atom:671_b065_a065_d065_i065 }
+ replace{ @atom:672 @atom:672_b048_a048_d048_i048 }
+ replace{ @atom:673 @atom:673_b066_a066_d066_i066 }
+ replace{ @atom:674 @atom:674_b091_a091_d091_i091 }
+ replace{ @atom:675 @atom:675_b015_a015_d015_i015 }
+ replace{ @atom:676 @atom:676_b048_a048_d048_i048 }
+ replace{ @atom:677 @atom:677_b048_a048_d048_i048 }
+ replace{ @atom:678 @atom:678_b048_a048_d048_i048 }
+ replace{ @atom:679 @atom:679_b048_a048_d048_i048 }
+ replace{ @atom:680 @atom:680_b048_a048_d048_i048 }
+ replace{ @atom:681 @atom:681_b049_a049_d049_i049 }
+ replace{ @atom:682 @atom:682_b049_a049_d049_i049 }
+ replace{ @atom:683 @atom:683_b048_a048_d048_i048 }
+ replace{ @atom:684 @atom:684_b055_a055_d055_i055 }
+ replace{ @atom:685 @atom:685_b045_a045_d045_i045 }
+ replace{ @atom:686 @atom:686_b045_a045_d045_i045 }
+ replace{ @atom:687 @atom:687_b049_a049_d049_i049 }
+ replace{ @atom:688 @atom:688_b013_a013_d013_i013 }
+ replace{ @atom:689 @atom:689_b013_a013_d013_i013 }
replace{ @atom:690 @atom:690_b101_a101_d101_i101 }
- replace{ @atom:691 @atom:691_b56_a56_d56_i56 }
+ replace{ @atom:691 @atom:691_b056_a056_d056_i056 }
replace{ @atom:692 @atom:692_b101_a101_d101_i101 }
- replace{ @atom:693 @atom:693_b48_a48_d48_i48 }
- replace{ @atom:694 @atom:694_b18_a18_d18_i18 }
- replace{ @atom:695 @atom:695_b19_a19_d19_i19 }
- replace{ @atom:696 @atom:696_b13_a13_d13_i13 }
- replace{ @atom:697 @atom:697_b13_a13_d13_i13 }
- replace{ @atom:698 @atom:698_b13_a13_d13_i13 }
- replace{ @atom:699 @atom:699_b13_a13_d13_i13 }
- replace{ @atom:700 @atom:700_b46_a46_d46_i46 }
+ replace{ @atom:693 @atom:693_b048_a048_d048_i048 }
+ replace{ @atom:694 @atom:694_b018_a018_d018_i018 }
+ replace{ @atom:695 @atom:695_b019_a019_d019_i019 }
+ replace{ @atom:696 @atom:696_b013_a013_d013_i013 }
+ replace{ @atom:697 @atom:697_b013_a013_d013_i013 }
+ replace{ @atom:698 @atom:698_b013_a013_d013_i013 }
+ replace{ @atom:699 @atom:699_b013_a013_d013_i013 }
+ replace{ @atom:700 @atom:700_b046_a046_d046_i046 }
replace{ @atom:701 @atom:701_b102_a102_d102_i102 }
replace{ @atom:702 @atom:702_b103_a103_d103_i103 }
- replace{ @atom:703 @atom:703_b13_a13_d13_i13 }
- replace{ @atom:704 @atom:704_b46_a46_d46_i46 }
- replace{ @atom:705 @atom:705_b13_a13_d13_i13 }
- replace{ @atom:706 @atom:706_b13_a13_d13_i13 }
- replace{ @atom:707 @atom:707_b13_a13_d13_i13 }
+ replace{ @atom:703 @atom:703_b013_a013_d013_i013 }
+ replace{ @atom:704 @atom:704_b046_a046_d046_i046 }
+ replace{ @atom:705 @atom:705_b013_a013_d013_i013 }
+ replace{ @atom:706 @atom:706_b013_a013_d013_i013 }
+ replace{ @atom:707 @atom:707_b013_a013_d013_i013 }
replace{ @atom:708 @atom:708_b102_a102_d102_i102 }
- replace{ @atom:709 @atom:709_b48_a48_d48_i48 }
- replace{ @atom:710 @atom:710_b13_a13_d13_i13 }
- replace{ @atom:711 @atom:711_b56_a56_d56_i56 }
- replace{ @atom:712 @atom:712_b4_a4_d4_i4 }
- replace{ @atom:713 @atom:713_b3_a3_d3_i3 }
- replace{ @atom:714 @atom:714_b20_a20_d20_i20 }
- replace{ @atom:715 @atom:715_b13_a13_d13_i13 }
- replace{ @atom:716 @atom:716_b13_a13_d13_i13 }
- replace{ @atom:717 @atom:717_b13_a13_d13_i13 }
- replace{ @atom:718 @atom:718_b46_a46_d46_i46 }
- replace{ @atom:719 @atom:719_b46_a46_d46_i46 }
- replace{ @atom:720 @atom:720_b46_a46_d46_i46 }
- replace{ @atom:721 @atom:721_b20_a20_d20_i20 }
+ replace{ @atom:709 @atom:709_b048_a048_d048_i048 }
+ replace{ @atom:710 @atom:710_b013_a013_d013_i013 }
+ replace{ @atom:711 @atom:711_b056_a056_d056_i056 }
+ replace{ @atom:712 @atom:712_b004_a004_d004_i004 }
+ replace{ @atom:713 @atom:713_b003_a003_d003_i003 }
+ replace{ @atom:714 @atom:714_b020_a020_d020_i020 }
+ replace{ @atom:715 @atom:715_b013_a013_d013_i013 }
+ replace{ @atom:716 @atom:716_b013_a013_d013_i013 }
+ replace{ @atom:717 @atom:717_b013_a013_d013_i013 }
+ replace{ @atom:718 @atom:718_b046_a046_d046_i046 }
+ replace{ @atom:719 @atom:719_b046_a046_d046_i046 }
+ replace{ @atom:720 @atom:720_b046_a046_d046_i046 }
+ replace{ @atom:721 @atom:721_b020_a020_d020_i020 }
replace{ @atom:722 @atom:722_b104_a104_d104_i104 }
- replace{ @atom:723 @atom:723_b13_a13_d13_i13 }
- replace{ @atom:724 @atom:724_b13_a13_d13_i13 }
- replace{ @atom:725 @atom:725_b46_a46_d46_i46 }
- replace{ @atom:726 @atom:726_b64_a64_d64_i64 }
- replace{ @atom:727 @atom:727_b1_a1_d1_i1 }
- replace{ @atom:728 @atom:728_b24_a24_d24_i24 }
- replace{ @atom:729 @atom:729_b4_a4_d4_i4 }
- replace{ @atom:730 @atom:730_b44_a44_d44_i44 }
- replace{ @atom:731 @atom:731_b44_a44_d44_i44 }
- replace{ @atom:732 @atom:732_b44_a44_d44_i44 }
- replace{ @atom:733 @atom:733_b13_a13_d13_i13 }
- replace{ @atom:734 @atom:734_b13_a13_d13_i13 }
- replace{ @atom:735 @atom:735_b13_a13_d13_i13 }
- replace{ @atom:736 @atom:736_b13_a13_d13_i13 }
- replace{ @atom:737 @atom:737_b13_a13_d13_i13 }
- replace{ @atom:738 @atom:738_b13_a13_d13_i13 }
- replace{ @atom:739 @atom:739_b45_a45_d45_i45 }
- replace{ @atom:740 @atom:740_b45_a45_d45_i45 }
- replace{ @atom:741 @atom:741_b46_a46_d46_i46 }
- replace{ @atom:742 @atom:742_b13_a13_d13_i13 }
- replace{ @atom:743 @atom:743_b13_a13_d13_i13 }
- replace{ @atom:744 @atom:744_b13_a13_d13_i13 }
- replace{ @atom:745 @atom:745_b13_a13_d13_i13 }
- replace{ @atom:746 @atom:746_b48_a48_d48_i48 }
- replace{ @atom:747 @atom:747_b48_a48_d48_i48 }
- replace{ @atom:748 @atom:748_b48_a48_d48_i48 }
- replace{ @atom:749 @atom:749_b13_a13_d13_i13 }
- replace{ @atom:750 @atom:750_b13_a13_d13_i13 }
- replace{ @atom:751 @atom:751_b13_a13_d13_i13 }
- replace{ @atom:752 @atom:752_b13_a13_d13_i13 }
- replace{ @atom:753 @atom:753_b13_a13_d13_i13 }
- replace{ @atom:754 @atom:754_b13_a13_d13_i13 }
- replace{ @atom:755 @atom:755_b19_a19_d19_i19 }
- replace{ @atom:756 @atom:756_b46_a46_d46_i46 }
- replace{ @atom:757 @atom:757_b19_a19_d19_i19 }
- replace{ @atom:758 @atom:758_b19_a19_d19_i19 }
- replace{ @atom:759 @atom:759_b19_a19_d19_i19 }
- replace{ @atom:760 @atom:760_b46_a46_d46_i46 }
- replace{ @atom:761 @atom:761_b51_a51_d51_i51 }
- replace{ @atom:762 @atom:762_b51_a51_d51_i51 }
- replace{ @atom:763 @atom:763_b51_a51_d51_i51 }
- replace{ @atom:764 @atom:764_b5_a5_d5_i5 }
- replace{ @atom:765 @atom:765_b7_a7_d7_i7 }
+ replace{ @atom:723 @atom:723_b013_a013_d013_i013 }
+ replace{ @atom:724 @atom:724_b013_a013_d013_i013 }
+ replace{ @atom:725 @atom:725_b046_a046_d046_i046 }
+ replace{ @atom:726 @atom:726_b064_a064_d064_i064 }
+ replace{ @atom:727 @atom:727_b001_a001_d001_i001 }
+ replace{ @atom:728 @atom:728_b024_a024_d024_i024 }
+ replace{ @atom:729 @atom:729_b004_a004_d004_i004 }
+ replace{ @atom:730 @atom:730_b044_a044_d044_i044 }
+ replace{ @atom:731 @atom:731_b044_a044_d044_i044 }
+ replace{ @atom:732 @atom:732_b044_a044_d044_i044 }
+ replace{ @atom:733 @atom:733_b013_a013_d013_i013 }
+ replace{ @atom:734 @atom:734_b013_a013_d013_i013 }
+ replace{ @atom:735 @atom:735_b013_a013_d013_i013 }
+ replace{ @atom:736 @atom:736_b013_a013_d013_i013 }
+ replace{ @atom:737 @atom:737_b013_a013_d013_i013 }
+ replace{ @atom:738 @atom:738_b013_a013_d013_i013 }
+ replace{ @atom:739 @atom:739_b045_a045_d045_i045 }
+ replace{ @atom:740 @atom:740_b045_a045_d045_i045 }
+ replace{ @atom:741 @atom:741_b046_a046_d046_i046 }
+ replace{ @atom:742 @atom:742_b013_a013_d013_i013 }
+ replace{ @atom:743 @atom:743_b013_a013_d013_i013 }
+ replace{ @atom:744 @atom:744_b013_a013_d013_i013 }
+ replace{ @atom:745 @atom:745_b013_a013_d013_i013 }
+ replace{ @atom:746 @atom:746_b048_a048_d048_i048 }
+ replace{ @atom:747 @atom:747_b048_a048_d048_i048 }
+ replace{ @atom:748 @atom:748_b048_a048_d048_i048 }
+ replace{ @atom:749 @atom:749_b013_a013_d013_i013 }
+ replace{ @atom:750 @atom:750_b013_a013_d013_i013 }
+ replace{ @atom:751 @atom:751_b013_a013_d013_i013 }
+ replace{ @atom:752 @atom:752_b013_a013_d013_i013 }
+ replace{ @atom:753 @atom:753_b013_a013_d013_i013 }
+ replace{ @atom:754 @atom:754_b013_a013_d013_i013 }
+ replace{ @atom:755 @atom:755_b019_a019_d019_i019 }
+ replace{ @atom:756 @atom:756_b046_a046_d046_i046 }
+ replace{ @atom:757 @atom:757_b019_a019_d019_i019 }
+ replace{ @atom:758 @atom:758_b019_a019_d019_i019 }
+ replace{ @atom:759 @atom:759_b019_a019_d019_i019 }
+ replace{ @atom:760 @atom:760_b046_a046_d046_i046 }
+ replace{ @atom:761 @atom:761_b051_a051_d051_i051 }
+ replace{ @atom:762 @atom:762_b051_a051_d051_i051 }
+ replace{ @atom:763 @atom:763_b051_a051_d051_i051 }
+ replace{ @atom:764 @atom:764_b005_a005_d005_i005 }
+ replace{ @atom:765 @atom:765_b007_a007_d007_i007 }
replace{ @atom:766 @atom:766_b105_a105_d105_i105 }
replace{ @atom:767 @atom:767_b105_a105_d105_i105 }
replace{ @atom:768 @atom:768_b105_a105_d105_i105 }
- replace{ @atom:769 @atom:769_b19_a19_d19_i19 }
- replace{ @atom:770 @atom:770_b53_a53_d53_i53 }
- replace{ @atom:771 @atom:771_b54_a54_d54_i54 }
- replace{ @atom:772 @atom:772_b13_a13_d13_i13 }
- replace{ @atom:773 @atom:773_b13_a13_d13_i13 }
- replace{ @atom:774 @atom:774_b13_a13_d13_i13 }
- replace{ @atom:775 @atom:775_b13_a13_d13_i13 }
- replace{ @atom:776 @atom:776_b84_a84_d84_i84 }
- replace{ @atom:777 @atom:777_b87_a87_d87_i87 }
- replace{ @atom:778 @atom:778_b86_a86_d86_i86 }
- replace{ @atom:779 @atom:779_b86_a86_d86_i86 }
- replace{ @atom:780 @atom:780_b46_a46_d46_i46 }
- replace{ @atom:781 @atom:781_b13_a13_d13_i13 }
- replace{ @atom:782 @atom:782_b3_a3_d3_i3 }
- replace{ @atom:783 @atom:783_b53_a53_d53_i53 }
- replace{ @atom:784 @atom:784_b52_a52_d52_i52 }
- replace{ @atom:785 @atom:785_b54_a54_d54_i54 }
- replace{ @atom:786 @atom:786_b1_a1_d1_i1 }
- replace{ @atom:787 @atom:787_b13_a13_d13_i13 }
- replace{ @atom:788 @atom:788_b46_a46_d46_i46 }
- replace{ @atom:789 @atom:789_b13_a13_d13_i13 }
- replace{ @atom:790 @atom:790_b13_a13_d13_i13 }
- replace{ @atom:791 @atom:791_b13_a13_d13_i13 }
- replace{ @atom:792 @atom:792_b13_a13_d13_i13 }
- replace{ @atom:793 @atom:793_b13_a13_d13_i13 }
- replace{ @atom:794 @atom:794_b13_a13_d13_i13 }
- replace{ @atom:795 @atom:795_b1_a1_d1_i1 }
- replace{ @atom:796 @atom:796_b13_a13_d13_i13 }
- replace{ @atom:797 @atom:797_b46_a46_d46_i46 }
- replace{ @atom:798 @atom:798_b13_a13_d13_i13 }
- replace{ @atom:799 @atom:799_b13_a13_d13_i13 }
- replace{ @atom:800 @atom:800_b21_a21_d21_i21 }
- replace{ @atom:801 @atom:801_b13_a13_d13_i13 }
- replace{ @atom:802 @atom:802_b46_a46_d46_i46 }
- replace{ @atom:803 @atom:803_b13_a13_d13_i13 }
- replace{ @atom:804 @atom:804_b13_a13_d13_i13 }
- replace{ @atom:805 @atom:805_b65_a65_d65_i65 }
- replace{ @atom:806 @atom:806_b13_a13_d13_i13 }
- replace{ @atom:807 @atom:807_b46_a46_d46_i46 }
- replace{ @atom:808 @atom:808_b13_a13_d13_i13 }
- replace{ @atom:809 @atom:809_b13_a13_d13_i13 }
- replace{ @atom:810 @atom:810_b1_a1_d1_i1 }
- replace{ @atom:811 @atom:811_b21_a21_d21_i21 }
- replace{ @atom:812 @atom:812_b65_a65_d65_i65 }
- replace{ @atom:813 @atom:813_b48_a48_d48_i48 }
- replace{ @atom:814 @atom:814_b20_a20_d20_i20 }
- replace{ @atom:815 @atom:815_b13_a13_d13_i13 }
- replace{ @atom:816 @atom:816_b1_a1_d1_i1 }
- replace{ @atom:817 @atom:817_b24_a24_d24_i24 }
- replace{ @atom:818 @atom:818_b48_a48_d48_i48 }
- replace{ @atom:819 @atom:819_b13_a13_d13_i13 }
- replace{ @atom:820 @atom:820_b3_a3_d3_i3 }
- replace{ @atom:821 @atom:821_b3_a3_d3_i3 }
- replace{ @atom:822 @atom:822_b4_a4_d4_i4 }
- replace{ @atom:823 @atom:823_b24_a24_d24_i24 }
- replace{ @atom:824 @atom:824_b45_a45_d45_i45 }
- replace{ @atom:825 @atom:825_b5_a5_d5_i5 }
- replace{ @atom:826 @atom:826_b7_a7_d7_i7 }
- replace{ @atom:827 @atom:827_b13_a13_d13_i13 }
- replace{ @atom:828 @atom:828_b13_a13_d13_i13 }
- replace{ @atom:829 @atom:829_b86_a86_d86_i86 }
- replace{ @atom:830 @atom:830_b86_a86_d86_i86 }
- replace{ @atom:831 @atom:831_b86_a86_d86_i86 }
- replace{ @atom:832 @atom:832_b86_a86_d86_i86 }
- replace{ @atom:833 @atom:833_b48_a48_d48_i48 }
+ replace{ @atom:769 @atom:769_b019_a019_d019_i019 }
+ replace{ @atom:770 @atom:770_b053_a053_d053_i053 }
+ replace{ @atom:771 @atom:771_b054_a054_d054_i054 }
+ replace{ @atom:772 @atom:772_b013_a013_d013_i013 }
+ replace{ @atom:773 @atom:773_b013_a013_d013_i013 }
+ replace{ @atom:774 @atom:774_b013_a013_d013_i013 }
+ replace{ @atom:775 @atom:775_b013_a013_d013_i013 }
+ replace{ @atom:776 @atom:776_b084_a084_d084_i084 }
+ replace{ @atom:777 @atom:777_b087_a087_d087_i087 }
+ replace{ @atom:778 @atom:778_b086_a086_d086_i086 }
+ replace{ @atom:779 @atom:779_b086_a086_d086_i086 }
+ replace{ @atom:780 @atom:780_b046_a046_d046_i046 }
+ replace{ @atom:781 @atom:781_b013_a013_d013_i013 }
+ replace{ @atom:782 @atom:782_b003_a003_d003_i003 }
+ replace{ @atom:783 @atom:783_b053_a053_d053_i053 }
+ replace{ @atom:784 @atom:784_b052_a052_d052_i052 }
+ replace{ @atom:785 @atom:785_b054_a054_d054_i054 }
+ replace{ @atom:786 @atom:786_b001_a001_d001_i001 }
+ replace{ @atom:787 @atom:787_b013_a013_d013_i013 }
+ replace{ @atom:788 @atom:788_b046_a046_d046_i046 }
+ replace{ @atom:789 @atom:789_b013_a013_d013_i013 }
+ replace{ @atom:790 @atom:790_b013_a013_d013_i013 }
+ replace{ @atom:791 @atom:791_b013_a013_d013_i013 }
+ replace{ @atom:792 @atom:792_b013_a013_d013_i013 }
+ replace{ @atom:793 @atom:793_b013_a013_d013_i013 }
+ replace{ @atom:794 @atom:794_b013_a013_d013_i013 }
+ replace{ @atom:795 @atom:795_b001_a001_d001_i001 }
+ replace{ @atom:796 @atom:796_b013_a013_d013_i013 }
+ replace{ @atom:797 @atom:797_b046_a046_d046_i046 }
+ replace{ @atom:798 @atom:798_b013_a013_d013_i013 }
+ replace{ @atom:799 @atom:799_b013_a013_d013_i013 }
+ replace{ @atom:800 @atom:800_b021_a021_d021_i021 }
+ replace{ @atom:801 @atom:801_b013_a013_d013_i013 }
+ replace{ @atom:802 @atom:802_b046_a046_d046_i046 }
+ replace{ @atom:803 @atom:803_b013_a013_d013_i013 }
+ replace{ @atom:804 @atom:804_b013_a013_d013_i013 }
+ replace{ @atom:805 @atom:805_b065_a065_d065_i065 }
+ replace{ @atom:806 @atom:806_b013_a013_d013_i013 }
+ replace{ @atom:807 @atom:807_b046_a046_d046_i046 }
+ replace{ @atom:808 @atom:808_b013_a013_d013_i013 }
+ replace{ @atom:809 @atom:809_b013_a013_d013_i013 }
+ replace{ @atom:810 @atom:810_b001_a001_d001_i001 }
+ replace{ @atom:811 @atom:811_b021_a021_d021_i021 }
+ replace{ @atom:812 @atom:812_b065_a065_d065_i065 }
+ replace{ @atom:813 @atom:813_b048_a048_d048_i048 }
+ replace{ @atom:814 @atom:814_b020_a020_d020_i020 }
+ replace{ @atom:815 @atom:815_b013_a013_d013_i013 }
+ replace{ @atom:816 @atom:816_b001_a001_d001_i001 }
+ replace{ @atom:817 @atom:817_b024_a024_d024_i024 }
+ replace{ @atom:818 @atom:818_b048_a048_d048_i048 }
+ replace{ @atom:819 @atom:819_b013_a013_d013_i013 }
+ replace{ @atom:820 @atom:820_b003_a003_d003_i003 }
+ replace{ @atom:821 @atom:821_b003_a003_d003_i003 }
+ replace{ @atom:822 @atom:822_b004_a004_d004_i004 }
+ replace{ @atom:823 @atom:823_b024_a024_d024_i024 }
+ replace{ @atom:824 @atom:824_b045_a045_d045_i045 }
+ replace{ @atom:825 @atom:825_b005_a005_d005_i005 }
+ replace{ @atom:826 @atom:826_b007_a007_d007_i007 }
+ replace{ @atom:827 @atom:827_b013_a013_d013_i013 }
+ replace{ @atom:828 @atom:828_b013_a013_d013_i013 }
+ replace{ @atom:829 @atom:829_b086_a086_d086_i086 }
+ replace{ @atom:830 @atom:830_b086_a086_d086_i086 }
+ replace{ @atom:831 @atom:831_b086_a086_d086_i086 }
+ replace{ @atom:832 @atom:832_b086_a086_d086_i086 }
+ replace{ @atom:833 @atom:833_b048_a048_d048_i048 }
replace{ @atom:834 @atom:834_b106_a106_d106_i106 }
- replace{ @atom:835 @atom:835_b13_a13_d13_i13 }
- replace{ @atom:836 @atom:836_b13_a13_d13_i13 }
- replace{ @atom:837 @atom:837_b13_a13_d13_i13 }
- replace{ @atom:838 @atom:838_b66_a66_d66_i66 }
- replace{ @atom:839 @atom:839_b46_a46_d46_i46 }
- replace{ @atom:840 @atom:840_b24_a24_d24_i24 }
- replace{ @atom:841 @atom:841_b48_a48_d48_i48 }
- replace{ @atom:842 @atom:842_b48_a48_d48_i48 }
- replace{ @atom:843 @atom:843_b24_a24_d24_i24 }
- replace{ @atom:844 @atom:844_b48_a48_d48_i48 }
- replace{ @atom:845 @atom:845_b3_a3_d3_i3 }
- replace{ @atom:846 @atom:846_b4_a4_d4_i4 }
+ replace{ @atom:835 @atom:835_b013_a013_d013_i013 }
+ replace{ @atom:836 @atom:836_b013_a013_d013_i013 }
+ replace{ @atom:837 @atom:837_b013_a013_d013_i013 }
+ replace{ @atom:838 @atom:838_b066_a066_d066_i066 }
+ replace{ @atom:839 @atom:839_b046_a046_d046_i046 }
+ replace{ @atom:840 @atom:840_b024_a024_d024_i024 }
+ replace{ @atom:841 @atom:841_b048_a048_d048_i048 }
+ replace{ @atom:842 @atom:842_b048_a048_d048_i048 }
+ replace{ @atom:843 @atom:843_b024_a024_d024_i024 }
+ replace{ @atom:844 @atom:844_b048_a048_d048_i048 }
+ replace{ @atom:845 @atom:845_b003_a003_d003_i003 }
+ replace{ @atom:846 @atom:846_b004_a004_d004_i004 }
replace{ @atom:847 @atom:847_b107_a107_d107_i107 }
- replace{ @atom:848 @atom:848_b13_a13_d13_i13 }
- replace{ @atom:849 @atom:849_b13_a13_d13_i13 }
- replace{ @atom:850 @atom:850_b13_a13_d13_i13 }
- replace{ @atom:851 @atom:851_b13_a13_d13_i13 }
- replace{ @atom:852 @atom:852_b46_a46_d46_i46 }
- replace{ @atom:853 @atom:853_b3_a3_d3_i3 }
- replace{ @atom:854 @atom:854_b4_a4_d4_i4 }
- replace{ @atom:855 @atom:855_b46_a46_d46_i46 }
- replace{ @atom:856 @atom:856_b13_a13_d13_i13 }
- replace{ @atom:857 @atom:857_b13_a13_d13_i13 }
- replace{ @atom:858 @atom:858_b13_a13_d13_i13 }
- replace{ @atom:859 @atom:859_b13_a13_d13_i13 }
- replace{ @atom:860 @atom:860_b13_a13_d13_i13 }
- replace{ @atom:861 @atom:861_b13_a13_d13_i13 }
- replace{ @atom:862 @atom:862_b13_a13_d13_i13 }
- replace{ @atom:863 @atom:863_b13_a13_d13_i13 }
- replace{ @atom:864 @atom:864_b13_a13_d13_i13 }
- replace{ @atom:865 @atom:865_b13_a13_d13_i13 }
+ replace{ @atom:848 @atom:848_b013_a013_d013_i013 }
+ replace{ @atom:849 @atom:849_b013_a013_d013_i013 }
+ replace{ @atom:850 @atom:850_b013_a013_d013_i013 }
+ replace{ @atom:851 @atom:851_b013_a013_d013_i013 }
+ replace{ @atom:852 @atom:852_b046_a046_d046_i046 }
+ replace{ @atom:853 @atom:853_b003_a003_d003_i003 }
+ replace{ @atom:854 @atom:854_b004_a004_d004_i004 }
+ replace{ @atom:855 @atom:855_b046_a046_d046_i046 }
+ replace{ @atom:856 @atom:856_b013_a013_d013_i013 }
+ replace{ @atom:857 @atom:857_b013_a013_d013_i013 }
+ replace{ @atom:858 @atom:858_b013_a013_d013_i013 }
+ replace{ @atom:859 @atom:859_b013_a013_d013_i013 }
+ replace{ @atom:860 @atom:860_b013_a013_d013_i013 }
+ replace{ @atom:861 @atom:861_b013_a013_d013_i013 }
+ replace{ @atom:862 @atom:862_b013_a013_d013_i013 }
+ replace{ @atom:863 @atom:863_b013_a013_d013_i013 }
+ replace{ @atom:864 @atom:864_b013_a013_d013_i013 }
+ replace{ @atom:865 @atom:865_b013_a013_d013_i013 }
replace{ @atom:866 @atom:866_b108_a108_d108_i108 }
replace{ @atom:867 @atom:867_b108_a108_d108_i108 }
replace{ @atom:868 @atom:868_b108_a108_d108_i108 }
replace{ @atom:869 @atom:869_b108_a108_d108_i108 }
- replace{ @atom:870 @atom:870_b45_a45_d45_i45 }
- replace{ @atom:871 @atom:871_b13_a13_d13_i13 }
- replace{ @atom:872 @atom:872_b13_a13_d13_i13 }
- replace{ @atom:873 @atom:873_b13_a13_d13_i13 }
- replace{ @atom:874 @atom:874_b13_a13_d13_i13 }
- replace{ @atom:875 @atom:875_b1_a1_d1_i1 }
- replace{ @atom:876 @atom:876_b21_a21_d21_i21 }
- replace{ @atom:877 @atom:877_b65_a65_d65_i65 }
- replace{ @atom:878 @atom:878_b66_a66_d66_i66 }
- replace{ @atom:879 @atom:879_b68_a68_d68_i68 }
- replace{ @atom:880 @atom:880_b69_a69_d69_i69 }
- replace{ @atom:881 @atom:881_b70_a70_d70_i70 }
- replace{ @atom:882 @atom:882_b71_a71_d71_i71 }
- replace{ @atom:883 @atom:883_b72_a72_d72_i72 }
- replace{ @atom:884 @atom:884_b73_a73_d73_i73 }
- replace{ @atom:885 @atom:885_b74_a74_d74_i74 }
- replace{ @atom:886 @atom:886_b75_a75_d75_i75 }
- replace{ @atom:887 @atom:887_b76_a76_d76_i76 }
- replace{ @atom:888 @atom:888_b13_a13_d13_i13 }
- replace{ @atom:889 @atom:889_b13_a13_d13_i13 }
- replace{ @atom:890 @atom:890_b13_a13_d13_i13 }
- replace{ @atom:891 @atom:891_b13_a13_d13_i13 }
- replace{ @atom:892 @atom:892_b46_a46_d46_i46 }
- replace{ @atom:893 @atom:893_b53_a53_d53_i53 }
- replace{ @atom:894 @atom:894_b48_a48_d48_i48 }
- replace{ @atom:895 @atom:895_b53_a53_d53_i53 }
- replace{ @atom:896 @atom:896_b48_a48_d48_i48 }
+ replace{ @atom:870 @atom:870_b045_a045_d045_i045 }
+ replace{ @atom:871 @atom:871_b013_a013_d013_i013 }
+ replace{ @atom:872 @atom:872_b013_a013_d013_i013 }
+ replace{ @atom:873 @atom:873_b013_a013_d013_i013 }
+ replace{ @atom:874 @atom:874_b013_a013_d013_i013 }
+ replace{ @atom:875 @atom:875_b001_a001_d001_i001 }
+ replace{ @atom:876 @atom:876_b021_a021_d021_i021 }
+ replace{ @atom:877 @atom:877_b065_a065_d065_i065 }
+ replace{ @atom:878 @atom:878_b066_a066_d066_i066 }
+ replace{ @atom:879 @atom:879_b068_a068_d068_i068 }
+ replace{ @atom:880 @atom:880_b069_a069_d069_i069 }
+ replace{ @atom:881 @atom:881_b070_a070_d070_i070 }
+ replace{ @atom:882 @atom:882_b071_a071_d071_i071 }
+ replace{ @atom:883 @atom:883_b072_a072_d072_i072 }
+ replace{ @atom:884 @atom:884_b073_a073_d073_i073 }
+ replace{ @atom:885 @atom:885_b074_a074_d074_i074 }
+ replace{ @atom:886 @atom:886_b075_a075_d075_i075 }
+ replace{ @atom:887 @atom:887_b076_a076_d076_i076 }
+ replace{ @atom:888 @atom:888_b013_a013_d013_i013 }
+ replace{ @atom:889 @atom:889_b013_a013_d013_i013 }
+ replace{ @atom:890 @atom:890_b013_a013_d013_i013 }
+ replace{ @atom:891 @atom:891_b013_a013_d013_i013 }
+ replace{ @atom:892 @atom:892_b046_a046_d046_i046 }
+ replace{ @atom:893 @atom:893_b053_a053_d053_i053 }
+ replace{ @atom:894 @atom:894_b048_a048_d048_i048 }
+ replace{ @atom:895 @atom:895_b053_a053_d053_i053 }
+ replace{ @atom:896 @atom:896_b048_a048_d048_i048 }
replace{ @atom:897 @atom:897_b109_a109_d109_i109 }
replace{ @atom:898 @atom:898_b109_a109_d109_i109 }
- replace{ @atom:899 @atom:899_b46_a46_d46_i46 }
- replace{ @atom:900 @atom:900_b47_a47_d47_i47 }
- replace{ @atom:901 @atom:901_b47_a47_d47_i47 }
- replace{ @atom:902 @atom:902_b47_a47_d47_i47 }
+ replace{ @atom:899 @atom:899_b046_a046_d046_i046 }
+ replace{ @atom:900 @atom:900_b047_a047_d047_i047 }
+ replace{ @atom:901 @atom:901_b047_a047_d047_i047 }
+ replace{ @atom:902 @atom:902_b047_a047_d047_i047 }
replace{ @atom:903 @atom:903_b110_a110_d110_i110 }
replace{ @atom:904 @atom:904_b110_a110_d110_i110 }
- replace{ @atom:905 @atom:905_b4_a4_d4_i4 }
- replace{ @atom:906 @atom:906_b13_a13_d13_i13 }
+ replace{ @atom:905 @atom:905_b004_a004_d004_i004 }
+ replace{ @atom:906 @atom:906_b013_a013_d013_i013 }
@@ -2773,915 +2786,915 @@ OPLSAA {
# --------------- Non-Bonded interactions: ---------------------
# http://lammps.sandia.gov/doc/pair_lj.html
# Syntax:
- # pair_coeff AtomType1 AtomType2 pair_style_name parameters...
+ # pair_coeff AtomType1 AtomType2 parameters...
write_once("In Settings") {
- pair_coeff @atom:1_b1_a1_d1_i1 @atom:1_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94
- pair_coeff @atom:2_b2_a2_d2_i2 @atom:2_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905
- pair_coeff @atom:3_b3_a3_d3_i3 @atom:3_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:4_b4_a4_d4_i4 @atom:4_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:5_b5_a5_d5_i5 @atom:5_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.0
- pair_coeff @atom:6_b6_a6_d6_i6 @atom:6_b6_a6_d6_i6 lj/cut/coul/long 0.16 3.91
- pair_coeff @atom:7_b7_a7_d7_i7 @atom:7_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:8_b8_a8_d8_i8 @atom:8_b8_a8_d8_i8 lj/cut/coul/long 0.294 3.73
- pair_coeff @atom:9_b6_a6_d6_i6 @atom:9_b6_a6_d6_i6 lj/cut/coul/long 0.207 3.775
- pair_coeff @atom:10_b6_a6_d6_i6 @atom:10_b6_a6_d6_i6 lj/cut/coul/long 0.175 3.905
- pair_coeff @atom:11_b6_a6_d6_i6 @atom:11_b6_a6_d6_i6 lj/cut/coul/long 0.16 3.91
- pair_coeff @atom:12_b6_a6_d6_i6 @atom:12_b6_a6_d6_i6 lj/cut/coul/long 0.145 3.96
- pair_coeff @atom:13_b2_a2_d2_i2 @atom:13_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905
- pair_coeff @atom:14_b9_a9_d9_i9 @atom:14_b9_a9_d9_i9 lj/cut/coul/long 0.14 3.85
- pair_coeff @atom:15_b10_a10_d10_i10 @atom:15_b10_a10_d10_i10 lj/cut/coul/long 0.08 3.85
- pair_coeff @atom:16_b11_a11_d11_i11 @atom:16_b11_a11_d11_i11 lj/cut/coul/long 0.115 3.8
- pair_coeff @atom:17_b12_a12_d12_i12 @atom:17_b12_a12_d12_i12 lj/cut/coul/long 0.11 3.75
- pair_coeff @atom:18_b13_a13_d13_i13 @atom:18_b13_a13_d13_i13 lj/cut/coul/long 0.05 3.8
- pair_coeff @atom:19_b14_a14_d14_i14 @atom:19_b14_a14_d14_i14 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:20_b5_a5_d5_i5 @atom:20_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07
- pair_coeff @atom:21_b7_a7_d7_i7 @atom:21_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:22_b6_a6_d6_i6 @atom:22_b6_a6_d6_i6 lj/cut/coul/long 0.207 3.775
- pair_coeff @atom:23_b2_a2_d2_i2 @atom:23_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905
- pair_coeff @atom:24_b15_a15_d15_i15 @atom:24_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.7
- pair_coeff @atom:25_b15_a15_d15_i15 @atom:25_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.55
- pair_coeff @atom:26_b16_a16_d16_i16 @atom:26_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55
- pair_coeff @atom:27_b16_a16_d16_i16 @atom:27_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55
- pair_coeff @atom:28_b17_a17_d17_i17 @atom:28_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:29_b17_a17_d17_i17 @atom:29_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:30_b6_a6_d6_i6 @atom:30_b6_a6_d6_i6 lj/cut/coul/long 0.207 3.775
- pair_coeff @atom:31_b2_a2_d2_i2 @atom:31_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905
- pair_coeff @atom:32_b6_a6_d6_i6 @atom:32_b6_a6_d6_i6 lj/cut/coul/long 0.17 3.8
- pair_coeff @atom:33_b2_a2_d2_i2 @atom:33_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.8
- pair_coeff @atom:34_b6_a6_d6_i6 @atom:34_b6_a6_d6_i6 lj/cut/coul/long 0.17 3.8
- pair_coeff @atom:35_b2_a2_d2_i2 @atom:35_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.8
- pair_coeff @atom:36_b18_a18_d18_i18 @atom:36_b18_a18_d18_i18 lj/cut/coul/long 0.17 3.2
- pair_coeff @atom:37_b19_a19_d19_i19 @atom:37_b19_a19_d19_i19 lj/cut/coul/long 0.15 3.65
- pair_coeff @atom:38_b6_a6_d6_i6 @atom:38_b6_a6_d6_i6 lj/cut/coul/long 0.207 3.775
- pair_coeff @atom:39_b10_a10_d10_i10 @atom:39_b10_a10_d10_i10 lj/cut/coul/long 0.08 3.85
- pair_coeff @atom:40_b13_a13_d13_i13 @atom:40_b13_a13_d13_i13 lj/cut/coul/long 0.05 3.8
- pair_coeff @atom:41_b20_a20_d20_i20 @atom:41_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0
- pair_coeff @atom:42_b6_a6_d6_i6 @atom:42_b6_a6_d6_i6 lj/cut/coul/long 0.17 3.8
- pair_coeff @atom:43_b2_a2_d2_i2 @atom:43_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.8
- pair_coeff @atom:44_b2_a2_d2_i2 @atom:44_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.8
- pair_coeff @atom:45_b21_a21_d21_i21 @atom:45_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4
- pair_coeff @atom:46_b10_a10_d10_i10 @atom:46_b10_a10_d10_i10 lj/cut/coul/long 0.08 3.8
- pair_coeff @atom:47_b21_a21_d21_i21 @atom:47_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.47
- pair_coeff @atom:48_b13_a13_d13_i13 @atom:48_b13_a13_d13_i13 lj/cut/coul/long 0.05 3.8
- pair_coeff @atom:49_b21_a21_d21_i21 @atom:49_b21_a21_d21_i21 lj/cut/coul/long 0.266 3.47
- pair_coeff @atom:50_b22_a22_d22_i22 @atom:50_b22_a22_d22_i22 lj/cut/coul/long 0.395 3.56
- pair_coeff @atom:51_b23_a23_d23_i23 @atom:51_b23_a23_d23_i23 lj/cut/coul/long 0.28 2.93
- pair_coeff @atom:52_b6_a6_d6_i6 @atom:52_b6_a6_d6_i6 lj/cut/coul/long 0.16 3.81
- pair_coeff @atom:53_b4_a4_d4_i4 @atom:53_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:54_b24_a24_d24_i24 @atom:54_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:55_b3_a3_d3_i3 @atom:55_b3_a3_d3_i3 lj/cut/coul/long 0.115 3.8
- pair_coeff @atom:56_b6_a6_d6_i6 @atom:56_b6_a6_d6_i6 lj/cut/coul/long 0.17 3.8
- pair_coeff @atom:57_b25_a25_d25_i25 @atom:57_b25_a25_d25_i25 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:58_b26_a26_d26_i26 @atom:58_b26_a26_d26_i26 lj/cut/coul/long 0.02 2.556
- pair_coeff @atom:59_b27_a27_d27_i27 @atom:59_b27_a27_d27_i27 lj/cut/coul/long 0.069 2.78
- pair_coeff @atom:60_b28_a28_d28_i28 @atom:60_b28_a28_d28_i28 lj/cut/coul/long 0.2339 3.401
- pair_coeff @atom:61_b29_a29_d29_i29 @atom:61_b29_a29_d29_i29 lj/cut/coul/long 0.317 3.624
- pair_coeff @atom:62_b30_a30_d30_i30 @atom:62_b30_a30_d30_i30 lj/cut/coul/long 0.433 3.935
- pair_coeff @atom:63_b31_a31_d31_i31 @atom:63_b31_a31_d31_i31 lj/cut/coul/long 0.1521 3.15061
- pair_coeff @atom:64_b32_a32_d32_i32 @atom:64_b32_a32_d32_i32 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:65_b31_a31_d31_i31 @atom:65_b31_a31_d31_i31 lj/cut/coul/long 0.155 3.15365
- pair_coeff @atom:66_b32_a32_d32_i32 @atom:66_b32_a32_d32_i32 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:67_b33_a33_d33_i33 @atom:67_b33_a33_d33_i33 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:68_b34_a34_d34_i34 @atom:68_b34_a34_d34_i34 lj/cut/coul/long 0.15 3.176
- pair_coeff @atom:69_b35_a35_d35_i35 @atom:69_b35_a35_d35_i35 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:70_b36_a36_d36_i36 @atom:70_b36_a36_d36_i36 lj/cut/coul/long 0.1 3.27
- pair_coeff @atom:71_b37_a37_d37_i37 @atom:71_b37_a37_d37_i37 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:72_b38_a38_d38_i38 @atom:72_b38_a38_d38_i38 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:73_b39_a39_d39_i39 @atom:73_b39_a39_d39_i39 lj/cut/coul/long 0.16 3.12
- pair_coeff @atom:74_b40_a40_d40_i40 @atom:74_b40_a40_d40_i40 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:75_b41_a41_d41_i41 @atom:75_b41_a41_d41_i41 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:76_b42_a42_d42_i42 @atom:76_b42_a42_d42_i42 lj/cut/coul/long 0.1554 3.16557
- pair_coeff @atom:77_b43_a43_d43_i43 @atom:77_b43_a43_d43_i43 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:78_b44_a44_d44_i44 @atom:78_b44_a44_d44_i44 lj/cut/coul/long 0.17 3.42
- pair_coeff @atom:79_b45_a45_d45_i45 @atom:79_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:80_b13_a13_d13_i13 @atom:80_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:81_b13_a13_d13_i13 @atom:81_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:82_b13_a13_d13_i13 @atom:82_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:83_b13_a13_d13_i13 @atom:83_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:84_b13_a13_d13_i13 @atom:84_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:85_b46_a46_d46_i46 @atom:85_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:86_b47_a47_d47_i47 @atom:86_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:87_b47_a47_d47_i47 @atom:87_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:88_b47_a47_d47_i47 @atom:88_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:89_b46_a46_d46_i46 @atom:89_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:90_b48_a48_d48_i48 @atom:90_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:91_b49_a49_d49_i49 @atom:91_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:92_b48_a48_d48_i48 @atom:92_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:93_b13_a13_d13_i13 @atom:93_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:94_b13_a13_d13_i13 @atom:94_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:95_b50_a50_d50_i50 @atom:95_b50_a50_d50_i50 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:96_b5_a5_d5_i5 @atom:96_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.12
- pair_coeff @atom:97_b7_a7_d7_i7 @atom:97_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:98_b46_a46_d46_i46 @atom:98_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:99_b13_a13_d13_i13 @atom:99_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:100_b13_a13_d13_i13 @atom:100_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:101_b13_a13_d13_i13 @atom:101_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:102_b13_a13_d13_i13 @atom:102_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:103_b13_a13_d13_i13 @atom:103_b13_a13_d13_i13 lj/cut/coul/long 0.062 3.25
- pair_coeff @atom:104_b5_a5_d5_i5 @atom:104_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07
- pair_coeff @atom:105_b7_a7_d7_i7 @atom:105_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:106_b1_a1_d1_i1 @atom:106_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94
- pair_coeff @atom:107_b46_a46_d46_i46 @atom:107_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:108_b48_a48_d48_i48 @atom:108_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:109_b5_a5_d5_i5 @atom:109_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07
- pair_coeff @atom:110_b7_a7_d7_i7 @atom:110_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:111_b5_a5_d5_i5 @atom:111_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07
- pair_coeff @atom:112_b7_a7_d7_i7 @atom:112_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:113_b5_a5_d5_i5 @atom:113_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07
- pair_coeff @atom:114_b7_a7_d7_i7 @atom:114_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:115_b13_a13_d13_i13 @atom:115_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:116_b13_a13_d13_i13 @atom:116_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:117_b13_a13_d13_i13 @atom:117_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:118_b46_a46_d46_i46 @atom:118_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:119_b20_a20_d20_i20 @atom:119_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9
- pair_coeff @atom:120_b50_a50_d50_i50 @atom:120_b50_a50_d50_i50 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:121_b20_a20_d20_i20 @atom:121_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9
- pair_coeff @atom:122_b20_a20_d20_i20 @atom:122_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9
- pair_coeff @atom:123_b13_a13_d13_i13 @atom:123_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:124_b13_a13_d13_i13 @atom:124_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:125_b13_a13_d13_i13 @atom:125_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:126_b13_a13_d13_i13 @atom:126_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:127_b46_a46_d46_i46 @atom:127_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:128_b20_a20_d20_i20 @atom:128_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9
- pair_coeff @atom:129_b5_a5_d5_i5 @atom:129_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07
- pair_coeff @atom:130_b7_a7_d7_i7 @atom:130_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:131_b51_a51_d51_i51 @atom:131_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:132_b46_a46_d46_i46 @atom:132_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:133_b51_a51_d51_i51 @atom:133_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:134_b46_a46_d46_i46 @atom:134_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:135_b51_a51_d51_i51 @atom:135_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:136_b46_a46_d46_i46 @atom:136_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:137_b51_a51_d51_i51 @atom:137_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:138_b46_a46_d46_i46 @atom:138_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:139_b51_a51_d51_i51 @atom:139_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:140_b51_a51_d51_i51 @atom:140_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:141_b48_a48_d48_i48 @atom:141_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:142_b15_a15_d15_i15 @atom:142_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.55
- pair_coeff @atom:143_b15_a15_d15_i15 @atom:143_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.7
- pair_coeff @atom:144_b16_a16_d16_i16 @atom:144_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55
- pair_coeff @atom:145_b16_a16_d16_i16 @atom:145_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55
- pair_coeff @atom:146_b17_a17_d17_i17 @atom:146_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:147_b17_a17_d17_i17 @atom:147_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:148_b13_a13_d13_i13 @atom:148_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:149_b13_a13_d13_i13 @atom:149_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:150_b13_a13_d13_i13 @atom:150_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:151_b13_a13_d13_i13 @atom:151_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:152_b13_a13_d13_i13 @atom:152_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:153_b13_a13_d13_i13 @atom:153_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:154_b13_a13_d13_i13 @atom:154_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:155_b13_a13_d13_i13 @atom:155_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:156_b13_a13_d13_i13 @atom:156_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:157_b13_a13_d13_i13 @atom:157_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:158_b13_a13_d13_i13 @atom:158_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:159_b13_a13_d13_i13 @atom:159_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:160_b13_a13_d13_i13 @atom:160_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:161_b13_a13_d13_i13 @atom:161_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:162_b13_a13_d13_i13 @atom:162_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:163_b48_a48_d48_i48 @atom:163_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:164_b16_a16_d16_i16 @atom:164_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55
- pair_coeff @atom:165_b13_a13_d13_i13 @atom:165_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:166_b13_a13_d13_i13 @atom:166_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:167_b13_a13_d13_i13 @atom:167_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:168_b21_a21_d21_i21 @atom:168_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4
- pair_coeff @atom:169_b47_a47_d47_i47 @atom:169_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:170_b48_a48_d48_i48 @atom:170_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:171_b13_a13_d13_i13 @atom:171_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:172_b13_a13_d13_i13 @atom:172_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:173_b3_a3_d3_i3 @atom:173_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:174_b3_a3_d3_i3 @atom:174_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:175_b3_a3_d3_i3 @atom:175_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:176_b3_a3_d3_i3 @atom:176_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:177_b3_a3_d3_i3 @atom:177_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:178_b4_a4_d4_i4 @atom:178_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:179_b24_a24_d24_i24 @atom:179_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:180_b24_a24_d24_i24 @atom:180_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:181_b24_a24_d24_i24 @atom:181_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:182_b45_a45_d45_i45 @atom:182_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:183_b45_a45_d45_i45 @atom:183_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:184_b13_a13_d13_i13 @atom:184_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:185_b13_a13_d13_i13 @atom:185_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:186_b13_a13_d13_i13 @atom:186_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:187_b13_a13_d13_i13 @atom:187_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:188_b13_a13_d13_i13 @atom:188_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:189_b3_a3_d3_i3 @atom:189_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:190_b4_a4_d4_i4 @atom:190_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:191_b24_a24_d24_i24 @atom:191_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:192_b45_a45_d45_i45 @atom:192_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:193_b24_a24_d24_i24 @atom:193_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:194_b3_a3_d3_i3 @atom:194_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:195_b4_a4_d4_i4 @atom:195_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:196_b45_a45_d45_i45 @atom:196_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:197_b46_a46_d46_i46 @atom:197_b46_a46_d46_i46 lj/cut/coul/long 0.02 2.5
- pair_coeff @atom:198_b13_a13_d13_i13 @atom:198_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:199_b13_a13_d13_i13 @atom:199_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:200_b13_a13_d13_i13 @atom:200_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:201_b13_a13_d13_i13 @atom:201_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:202_b48_a48_d48_i48 @atom:202_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:203_b19_a19_d19_i19 @atom:203_b19_a19_d19_i19 lj/cut/coul/long 0.15 3.65
- pair_coeff @atom:204_b18_a18_d18_i18 @atom:204_b18_a18_d18_i18 lj/cut/coul/long 0.17 3.2
- pair_coeff @atom:205_b48_a48_d48_i48 @atom:205_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:206_b21_a21_d21_i21 @atom:206_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4
- pair_coeff @atom:207_b24_a24_d24_i24 @atom:207_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:208_b48_a48_d48_i48 @atom:208_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:209_b3_a3_d3_i3 @atom:209_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:210_b4_a4_d4_i4 @atom:210_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:211_b5_a5_d5_i5 @atom:211_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.0
- pair_coeff @atom:212_b7_a7_d7_i7 @atom:212_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:213_b3_a3_d3_i3 @atom:213_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:214_b52_a52_d52_i52 @atom:214_b52_a52_d52_i52 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:215_b13_a13_d13_i13 @atom:215_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:216_b13_a13_d13_i13 @atom:216_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:217_b13_a13_d13_i13 @atom:217_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:218_b13_a13_d13_i13 @atom:218_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:219_b3_a3_d3_i3 @atom:219_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:220_b4_a4_d4_i4 @atom:220_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:221_b46_a46_d46_i46 @atom:221_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42
- pair_coeff @atom:222_b3_a3_d3_i3 @atom:222_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:223_b4_a4_d4_i4 @atom:223_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:224_b46_a46_d46_i46 @atom:224_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42
- pair_coeff @atom:225_b13_a13_d13_i13 @atom:225_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:226_b13_a13_d13_i13 @atom:226_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:227_b13_a13_d13_i13 @atom:227_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:228_b13_a13_d13_i13 @atom:228_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:229_b53_a53_d53_i53 @atom:229_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:230_b53_a53_d53_i53 @atom:230_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:231_b53_a53_d53_i53 @atom:231_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:232_b54_a54_d54_i54 @atom:232_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:233_b54_a54_d54_i54 @atom:233_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:234_b13_a13_d13_i13 @atom:234_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:235_b13_a13_d13_i13 @atom:235_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:236_b13_a13_d13_i13 @atom:236_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:237_b13_a13_d13_i13 @atom:237_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:238_b13_a13_d13_i13 @atom:238_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:239_b13_a13_d13_i13 @atom:239_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:240_b13_a13_d13_i13 @atom:240_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:241_b13_a13_d13_i13 @atom:241_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:242_b13_a13_d13_i13 @atom:242_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:243_b55_a55_d55_i55 @atom:243_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:244_b54_a54_d54_i54 @atom:244_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:245_b48_a48_d48_i48 @atom:245_b48_a48_d48_i48 lj/cut/coul/long 0.05 3.55
- pair_coeff @atom:246_b55_a55_d55_i55 @atom:246_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:247_b54_a54_d54_i54 @atom:247_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:248_b13_a13_d13_i13 @atom:248_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:249_b13_a13_d13_i13 @atom:249_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:250_b13_a13_d13_i13 @atom:250_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:251_b13_a13_d13_i13 @atom:251_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:252_b53_a53_d53_i53 @atom:252_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:253_b54_a54_d54_i54 @atom:253_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:254_b56_a56_d56_i56 @atom:254_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:255_b48_a48_d48_i48 @atom:255_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:256_b55_a55_d55_i55 @atom:256_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:257_b45_a45_d45_i45 @atom:257_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:258_b48_a48_d48_i48 @atom:258_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:259_b49_a49_d49_i49 @atom:259_b49_a49_d49_i49 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:260_b48_a48_d48_i48 @atom:260_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:261_b49_a49_d49_i49 @atom:261_b49_a49_d49_i49 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:262_b57_a57_d57_i57 @atom:262_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:263_b3_a3_d3_i3 @atom:263_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:264_b57_a57_d57_i57 @atom:264_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:265_b3_a3_d3_i3 @atom:265_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:266_b47_a47_d47_i47 @atom:266_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:267_b47_a47_d47_i47 @atom:267_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:268_b45_a45_d45_i45 @atom:268_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:269_b4_a4_d4_i4 @atom:269_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:270_b45_a45_d45_i45 @atom:270_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:271_b4_a4_d4_i4 @atom:271_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:272_b46_a46_d46_i46 @atom:272_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:273_b46_a46_d46_i46 @atom:273_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:274_b13_a13_d13_i13 @atom:274_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:275_b46_a46_d46_i46 @atom:275_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:276_b57_a57_d57_i57 @atom:276_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:277_b3_a3_d3_i3 @atom:277_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:278_b56_a56_d56_i56 @atom:278_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:279_b48_a48_d48_i48 @atom:279_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:280_b47_a47_d47_i47 @atom:280_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:281_b47_a47_d47_i47 @atom:281_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:282_b45_a45_d45_i45 @atom:282_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:283_b4_a4_d4_i4 @atom:283_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:284_b55_a55_d55_i55 @atom:284_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:285_b45_a45_d45_i45 @atom:285_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:286_b45_a45_d45_i45 @atom:286_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:287_b46_a46_d46_i46 @atom:287_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:288_b58_a58_d58_i58 @atom:288_b58_a58_d58_i58 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:289_b56_a56_d56_i56 @atom:289_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:290_b59_a59_d59_i59 @atom:290_b59_a59_d59_i59 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:291_b56_a56_d56_i56 @atom:291_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:292_b60_a60_d60_i60 @atom:292_b60_a60_d60_i60 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:293_b60_a60_d60_i60 @atom:293_b60_a60_d60_i60 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:294_b48_a48_d48_i48 @atom:294_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:295_b61_a61_d61_i61 @atom:295_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:296_b62_a62_d62_i62 @atom:296_b62_a62_d62_i62 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:297_b57_a57_d57_i57 @atom:297_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:298_b63_a63_d63_i63 @atom:298_b63_a63_d63_i63 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:299_b55_a55_d55_i55 @atom:299_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:300_b45_a45_d45_i45 @atom:300_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:301_b45_a45_d45_i45 @atom:301_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:302_b63_a63_d63_i63 @atom:302_b63_a63_d63_i63 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:303_b45_a45_d45_i45 @atom:303_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:304_b57_a57_d57_i57 @atom:304_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:305_b48_a48_d48_i48 @atom:305_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:306_b56_a56_d56_i56 @atom:306_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:307_b60_a60_d60_i60 @atom:307_b60_a60_d60_i60 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:308_b60_a60_d60_i60 @atom:308_b60_a60_d60_i60 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:309_b3_a3_d3_i3 @atom:309_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:310_b45_a45_d45_i45 @atom:310_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:311_b55_a55_d55_i55 @atom:311_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:312_b45_a45_d45_i45 @atom:312_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:313_b4_a4_d4_i4 @atom:313_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:314_b13_a13_d13_i13 @atom:314_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:315_b46_a46_d46_i46 @atom:315_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:316_b13_a13_d13_i13 @atom:316_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:317_b46_a46_d46_i46 @atom:317_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:318_b13_a13_d13_i13 @atom:318_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:319_b46_a46_d46_i46 @atom:319_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:320_b57_a57_d57_i57 @atom:320_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:321_b3_a3_d3_i3 @atom:321_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:322_b57_a57_d57_i57 @atom:322_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:323_b48_a48_d48_i48 @atom:323_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:324_b47_a47_d47_i47 @atom:324_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:325_b47_a47_d47_i47 @atom:325_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:326_b45_a45_d45_i45 @atom:326_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:327_b4_a4_d4_i4 @atom:327_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:328_b45_a45_d45_i45 @atom:328_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:329_b55_a55_d55_i55 @atom:329_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:330_b45_a45_d45_i45 @atom:330_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:331_b45_a45_d45_i45 @atom:331_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:332_b49_a49_d49_i49 @atom:332_b49_a49_d49_i49 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:333_b58_a58_d58_i58 @atom:333_b58_a58_d58_i58 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:334_b13_a13_d13_i13 @atom:334_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:335_b46_a46_d46_i46 @atom:335_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:336_b64_a64_d64_i64 @atom:336_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74
- pair_coeff @atom:337_b52_a52_d52_i52 @atom:337_b52_a52_d52_i52 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:338_b20_a20_d20_i20 @atom:338_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0
- pair_coeff @atom:339_b13_a13_d13_i13 @atom:339_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.55
- pair_coeff @atom:340_b47_a47_d47_i47 @atom:340_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5
- pair_coeff @atom:341_b21_a21_d21_i21 @atom:341_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4
- pair_coeff @atom:342_b47_a47_d47_i47 @atom:342_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:343_b1_a1_d1_i1 @atom:343_b1_a1_d1_i1 lj/cut/coul/long 0.71 3.05
- pair_coeff @atom:344_b21_a21_d21_i21 @atom:344_b21_a21_d21_i21 lj/cut/coul/long 0.71 4.02
- pair_coeff @atom:345_b65_a65_d65_i65 @atom:345_b65_a65_d65_i65 lj/cut/coul/long 0.71 4.28
- pair_coeff @atom:346_b66_a66_d66_i66 @atom:346_b66_a66_d66_i66 lj/cut/coul/long 0.71 4.81
- pair_coeff @atom:347_b67_a67_d67_i67 @atom:347_b67_a67_d67_i67 lj/cut/coul/long 0.0005 5.34
- pair_coeff @atom:348_b68_a68_d68_i68 @atom:348_b68_a68_d68_i68 lj/cut/coul/long 0.0005 2.87
- pair_coeff @atom:349_b69_a69_d69_i69 @atom:349_b69_a69_d69_i69 lj/cut/coul/long 0.0005 4.07
- pair_coeff @atom:350_b70_a70_d70_i70 @atom:350_b70_a70_d70_i70 lj/cut/coul/long 0.0005 5.17
- pair_coeff @atom:351_b71_a71_d71_i71 @atom:351_b71_a71_d71_i71 lj/cut/coul/long 0.0005 5.6
- pair_coeff @atom:352_b72_a72_d72_i72 @atom:352_b72_a72_d72_i72 lj/cut/coul/long 0.0005 6.2
- pair_coeff @atom:353_b73_a73_d73_i73 @atom:353_b73_a73_d73_i73 lj/cut/coul/long 0.875044 1.644471
- pair_coeff @atom:354_b74_a74_d74_i74 @atom:354_b74_a74_d74_i74 lj/cut/coul/long 0.449657 2.412031
- pair_coeff @atom:355_b75_a75_d75_i75 @atom:355_b75_a75_d75_i75 lj/cut/coul/long 0.118226 3.102688
- pair_coeff @atom:356_b76_a76_d76_i76 @atom:356_b76_a76_d76_i76 lj/cut/coul/long 0.047096 3.81661
- pair_coeff @atom:357_b6_a6_d6_i6 @atom:357_b6_a6_d6_i6 lj/cut/coul/long 0.3 4.2
- pair_coeff @atom:358_b46_a46_d46_i46 @atom:358_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:359_b15_a15_d15_i15 @atom:359_b15_a15_d15_i15 lj/cut/coul/long 0.5 4.25
- pair_coeff @atom:360_b6_a6_d6_i6 @atom:360_b6_a6_d6_i6 lj/cut/coul/long 0.3 4.2
- pair_coeff @atom:361_b46_a46_d46_i46 @atom:361_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:362_b5_a5_d5_i5 @atom:362_b5_a5_d5_i5 lj/cut/coul/long 0.25 3.15
- pair_coeff @atom:363_b13_a13_d13_i13 @atom:363_b13_a13_d13_i13 lj/cut/coul/long 0.3 4.2
- pair_coeff @atom:364_b46_a46_d46_i46 @atom:364_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:365_b19_a19_d19_i19 @atom:365_b19_a19_d19_i19 lj/cut/coul/long 0.15 3.65
- pair_coeff @atom:366_b18_a18_d18_i18 @atom:366_b18_a18_d18_i18 lj/cut/coul/long 0.25 3.4
- pair_coeff @atom:367_b6_a6_d6_i6 @atom:367_b6_a6_d6_i6 lj/cut/coul/long 0.3 4.2
- pair_coeff @atom:368_b46_a46_d46_i46 @atom:368_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:369_b53_a53_d53_i53 @atom:369_b53_a53_d53_i53 lj/cut/coul/long 0.25 3.4
- pair_coeff @atom:370_b45_a45_d45_i45 @atom:370_b45_a45_d45_i45 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:371_b6_a6_d6_i6 @atom:371_b6_a6_d6_i6 lj/cut/coul/long 0.3 4.2
- pair_coeff @atom:372_b46_a46_d46_i46 @atom:372_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:373_b13_a13_d13_i13 @atom:373_b13_a13_d13_i13 lj/cut/coul/long 0.3 4.2
- pair_coeff @atom:374_b46_a46_d46_i46 @atom:374_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5
- pair_coeff @atom:375_b33_a33_d33_i33 @atom:375_b33_a33_d33_i33 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:376_b5_a5_d5_i5 @atom:376_b5_a5_d5_i5 lj/cut/coul/long 0.25 3.2
- pair_coeff @atom:377_b7_a7_d7_i7 @atom:377_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:378_b77_a77_d77_i77 @atom:378_b77_a77_d77_i77 lj/cut/coul/long 0.4 2.81524
- pair_coeff @atom:379_b78_a78_d78_i78 @atom:379_b78_a78_d78_i78 lj/cut/coul/long 0.2 3.11815
- pair_coeff @atom:380_b20_a20_d20_i20 @atom:380_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9
- pair_coeff @atom:381_b64_a64_d64_i64 @atom:381_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74
- pair_coeff @atom:382_b52_a52_d52_i52 @atom:382_b52_a52_d52_i52 lj/cut/coul/long 0.2 3.15
- pair_coeff @atom:383_b20_a20_d20_i20 @atom:383_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9
- pair_coeff @atom:384_b13_a13_d13_i13 @atom:384_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:385_b46_a46_d46_i46 @atom:385_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:386_b64_a64_d64_i64 @atom:386_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74
- pair_coeff @atom:387_b52_a52_d52_i52 @atom:387_b52_a52_d52_i52 lj/cut/coul/long 0.2 3.15
- pair_coeff @atom:388_b20_a20_d20_i20 @atom:388_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9
- pair_coeff @atom:389_b13_a13_d13_i13 @atom:389_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:390_b46_a46_d46_i46 @atom:390_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:391_b64_a64_d64_i64 @atom:391_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74
- pair_coeff @atom:392_b52_a52_d52_i52 @atom:392_b52_a52_d52_i52 lj/cut/coul/long 0.2 3.15
- pair_coeff @atom:393_b20_a20_d20_i20 @atom:393_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9
- pair_coeff @atom:394_b13_a13_d13_i13 @atom:394_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:395_b46_a46_d46_i46 @atom:395_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:396_b13_a13_d13_i13 @atom:396_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:397_b46_a46_d46_i46 @atom:397_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:398_b48_a48_d48_i48 @atom:398_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:399_b13_a13_d13_i13 @atom:399_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:400_b46_a46_d46_i46 @atom:400_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:401_b48_a48_d48_i48 @atom:401_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:402_b13_a13_d13_i13 @atom:402_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:403_b46_a46_d46_i46 @atom:403_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:404_b48_a48_d48_i48 @atom:404_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:405_b13_a13_d13_i13 @atom:405_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:406_b3_a3_d3_i3 @atom:406_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:407_b4_a4_d4_i4 @atom:407_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:408_b20_a20_d20_i20 @atom:408_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0
- pair_coeff @atom:409_b13_a13_d13_i13 @atom:409_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:410_b46_a46_d46_i46 @atom:410_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42
- pair_coeff @atom:411_b3_a3_d3_i3 @atom:411_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:412_b3_a3_d3_i3 @atom:412_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:413_b48_a48_d48_i48 @atom:413_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:414_b20_a20_d20_i20 @atom:414_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0
- pair_coeff @atom:415_b79_a79_d79_i79 @atom:415_b79_a79_d79_i79 lj/cut/coul/long 0.25 3.55
- pair_coeff @atom:416_b23_a23_d23_i23 @atom:416_b23_a23_d23_i23 lj/cut/coul/long 0.17 2.96
- pair_coeff @atom:417_b13_a13_d13_i13 @atom:417_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:418_b46_a46_d46_i46 @atom:418_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:419_b24_a24_d24_i24 @atom:419_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:420_b45_a45_d45_i45 @atom:420_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:421_b24_a24_d24_i24 @atom:421_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:422_b45_a45_d45_i45 @atom:422_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:423_b13_a13_d13_i13 @atom:423_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:424_b46_a46_d46_i46 @atom:424_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:425_b13_a13_d13_i13 @atom:425_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:426_b46_a46_d46_i46 @atom:426_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:427_b13_a13_d13_i13 @atom:427_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:428_b46_a46_d46_i46 @atom:428_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:429_b48_a48_d48_i48 @atom:429_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:430_b48_a48_d48_i48 @atom:430_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:431_b13_a13_d13_i13 @atom:431_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:432_b13_a13_d13_i13 @atom:432_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:433_b13_a13_d13_i13 @atom:433_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:434_b79_a79_d79_i79 @atom:434_b79_a79_d79_i79 lj/cut/coul/long 0.25 3.55
- pair_coeff @atom:435_b23_a23_d23_i23 @atom:435_b23_a23_d23_i23 lj/cut/coul/long 0.17 2.96
- pair_coeff @atom:436_b22_a22_d22_i22 @atom:436_b22_a22_d22_i22 lj/cut/coul/long 0.395 3.56
- pair_coeff @atom:437_b22_a22_d22_i22 @atom:437_b22_a22_d22_i22 lj/cut/coul/long 0.395 3.56
- pair_coeff @atom:438_b23_a23_d23_i23 @atom:438_b23_a23_d23_i23 lj/cut/coul/long 0.28 2.93
- pair_coeff @atom:439_b13_a13_d13_i13 @atom:439_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:440_b13_a13_d13_i13 @atom:440_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:441_b80_a80_d80_i80 @atom:441_b80_a80_d80_i80 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:442_b60_a60_d60_i60 @atom:442_b60_a60_d60_i60 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:443_b81_a81_d81_i81 @atom:443_b81_a81_d81_i81 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:444_b57_a57_d57_i57 @atom:444_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:445_b45_a45_d45_i45 @atom:445_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:446_b13_a13_d13_i13 @atom:446_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:447_b82_a82_d82_i82 @atom:447_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:448_b83_a83_d83_i83 @atom:448_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:449_b84_a84_d84_i84 @atom:449_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:450_b82_a82_d82_i82 @atom:450_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:451_b85_a85_d85_i85 @atom:451_b85_a85_d85_i85 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:452_b61_a61_d61_i61 @atom:452_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:453_b57_a57_d57_i57 @atom:453_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:454_b45_a45_d45_i45 @atom:454_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:455_b84_a84_d84_i84 @atom:455_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:456_b13_a13_d13_i13 @atom:456_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:457_b13_a13_d13_i13 @atom:457_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:458_b47_a47_d47_i47 @atom:458_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:459_b47_a47_d47_i47 @atom:459_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:460_b86_a86_d86_i86 @atom:460_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:461_b56_a56_d56_i56 @atom:461_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:462_b48_a48_d48_i48 @atom:462_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:463_b48_a48_d48_i48 @atom:463_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:464_b48_a48_d48_i48 @atom:464_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:465_b49_a49_d49_i49 @atom:465_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:466_b49_a49_d49_i49 @atom:466_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:467_b49_a49_d49_i49 @atom:467_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:468_b56_a56_d56_i56 @atom:468_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:469_b48_a48_d48_i48 @atom:469_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:470_b49_a49_d49_i49 @atom:470_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:471_b56_a56_d56_i56 @atom:471_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:472_b59_a59_d59_i59 @atom:472_b59_a59_d59_i59 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:473_b48_a48_d48_i48 @atom:473_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:474_b48_a48_d48_i48 @atom:474_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:475_b49_a49_d49_i49 @atom:475_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:476_b49_a49_d49_i49 @atom:476_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:477_b49_a49_d49_i49 @atom:477_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:478_b56_a56_d56_i56 @atom:478_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:479_b48_a48_d48_i48 @atom:479_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:480_b48_a48_d48_i48 @atom:480_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:481_b49_a49_d49_i49 @atom:481_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:482_b49_a49_d49_i49 @atom:482_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:483_b57_a57_d57_i57 @atom:483_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:484_b84_a84_d84_i84 @atom:484_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:485_b87_a87_d87_i87 @atom:485_b87_a87_d87_i87 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:486_b45_a45_d45_i45 @atom:486_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:487_b49_a49_d49_i49 @atom:487_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:488_b49_a49_d49_i49 @atom:488_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:489_b57_a57_d57_i57 @atom:489_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:490_b61_a61_d61_i61 @atom:490_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:491_b88_a88_d88_i88 @atom:491_b88_a88_d88_i88 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:492_b87_a87_d87_i87 @atom:492_b87_a87_d87_i87 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:493_b84_a84_d84_i84 @atom:493_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:494_b45_a45_d45_i45 @atom:494_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:495_b49_a49_d49_i49 @atom:495_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:496_b49_a49_d49_i49 @atom:496_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:497_b49_a49_d49_i49 @atom:497_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:498_b57_a57_d57_i57 @atom:498_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:499_b82_a82_d82_i82 @atom:499_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:500_b61_a61_d61_i61 @atom:500_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:501_b83_a83_d83_i83 @atom:501_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:502_b84_a84_d84_i84 @atom:502_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:503_b45_a45_d45_i45 @atom:503_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:504_b49_a49_d49_i49 @atom:504_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:505_b49_a49_d49_i49 @atom:505_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:506_b49_a49_d49_i49 @atom:506_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:507_b20_a20_d20_i20 @atom:507_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9
- pair_coeff @atom:508_b84_a84_d84_i84 @atom:508_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:509_b87_a87_d87_i87 @atom:509_b87_a87_d87_i87 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:510_b49_a49_d49_i49 @atom:510_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:511_b49_a49_d49_i49 @atom:511_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:512_b20_a20_d20_i20 @atom:512_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9
- pair_coeff @atom:513_b82_a82_d82_i82 @atom:513_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:514_b61_a61_d61_i61 @atom:514_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:515_b83_a83_d83_i83 @atom:515_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:516_b84_a84_d84_i84 @atom:516_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:517_b49_a49_d49_i49 @atom:517_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:518_b49_a49_d49_i49 @atom:518_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:519_b49_a49_d49_i49 @atom:519_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:520_b20_a20_d20_i20 @atom:520_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9
- pair_coeff @atom:521_b61_a61_d61_i61 @atom:521_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:522_b88_a88_d88_i88 @atom:522_b88_a88_d88_i88 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:523_b87_a87_d87_i87 @atom:523_b87_a87_d87_i87 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:524_b84_a84_d84_i84 @atom:524_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:525_b49_a49_d49_i49 @atom:525_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:526_b49_a49_d49_i49 @atom:526_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:527_b49_a49_d49_i49 @atom:527_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:528_b57_a57_d57_i57 @atom:528_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:529_b84_a84_d84_i84 @atom:529_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:530_b87_a87_d87_i87 @atom:530_b87_a87_d87_i87 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:531_b48_a48_d48_i48 @atom:531_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:532_b48_a48_d48_i48 @atom:532_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:533_b48_a48_d48_i48 @atom:533_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:534_b48_a48_d48_i48 @atom:534_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:535_b81_a81_d81_i81 @atom:535_b81_a81_d81_i81 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:536_b60_a60_d60_i60 @atom:536_b60_a60_d60_i60 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:537_b45_a45_d45_i45 @atom:537_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:538_b49_a49_d49_i49 @atom:538_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:539_b49_a49_d49_i49 @atom:539_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:540_b49_a49_d49_i49 @atom:540_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:541_b49_a49_d49_i49 @atom:541_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:542_b49_a49_d49_i49 @atom:542_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:543_b49_a49_d49_i49 @atom:543_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:544_b56_a56_d56_i56 @atom:544_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:545_b48_a48_d48_i48 @atom:545_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:546_b48_a48_d48_i48 @atom:546_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:547_b48_a48_d48_i48 @atom:547_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:548_b48_a48_d48_i48 @atom:548_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:549_b48_a48_d48_i48 @atom:549_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:550_b48_a48_d48_i48 @atom:550_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:551_b48_a48_d48_i48 @atom:551_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:552_b48_a48_d48_i48 @atom:552_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:553_b48_a48_d48_i48 @atom:553_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:554_b49_a49_d49_i49 @atom:554_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:555_b49_a49_d49_i49 @atom:555_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:556_b49_a49_d49_i49 @atom:556_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:557_b49_a49_d49_i49 @atom:557_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:558_b49_a49_d49_i49 @atom:558_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:559_b49_a49_d49_i49 @atom:559_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:560_b49_a49_d49_i49 @atom:560_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:561_b56_a56_d56_i56 @atom:561_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:562_b59_a59_d59_i59 @atom:562_b59_a59_d59_i59 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:563_b56_a56_d56_i56 @atom:563_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:564_b60_a60_d60_i60 @atom:564_b60_a60_d60_i60 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:565_b60_a60_d60_i60 @atom:565_b60_a60_d60_i60 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:566_b48_a48_d48_i48 @atom:566_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:567_b61_a61_d61_i61 @atom:567_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:568_b62_a62_d62_i62 @atom:568_b62_a62_d62_i62 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:569_b57_a57_d57_i57 @atom:569_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:570_b49_a49_d49_i49 @atom:570_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:571_b49_a49_d49_i49 @atom:571_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:572_b49_a49_d49_i49 @atom:572_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:573_b45_a45_d45_i45 @atom:573_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:574_b16_a16_d16_i16 @atom:574_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55
- pair_coeff @atom:575_b82_a82_d82_i82 @atom:575_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:576_b61_a61_d61_i61 @atom:576_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:577_b83_a83_d83_i83 @atom:577_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:578_b84_a84_d84_i84 @atom:578_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:579_b49_a49_d49_i49 @atom:579_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:580_b49_a49_d49_i49 @atom:580_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:581_b49_a49_d49_i49 @atom:581_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:582_b56_a56_d56_i56 @atom:582_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:583_b59_a59_d59_i59 @atom:583_b59_a59_d59_i59 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:584_b49_a49_d49_i49 @atom:584_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:585_b48_a48_d48_i48 @atom:585_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:586_b13_a13_d13_i13 @atom:586_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:587_b56_a56_d56_i56 @atom:587_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:588_b48_a48_d48_i48 @atom:588_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:589_b48_a48_d48_i48 @atom:589_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:590_b48_a48_d48_i48 @atom:590_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:591_b48_a48_d48_i48 @atom:591_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:592_b48_a48_d48_i48 @atom:592_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:593_b48_a48_d48_i48 @atom:593_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:594_b49_a49_d49_i49 @atom:594_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:595_b49_a49_d49_i49 @atom:595_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:596_b49_a49_d49_i49 @atom:596_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:597_b49_a49_d49_i49 @atom:597_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:598_b57_a57_d57_i57 @atom:598_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:599_b82_a82_d82_i82 @atom:599_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:600_b61_a61_d61_i61 @atom:600_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:601_b83_a83_d83_i83 @atom:601_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:602_b84_a84_d84_i84 @atom:602_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:603_b13_a13_d13_i13 @atom:603_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:604_b49_a49_d49_i49 @atom:604_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:605_b49_a49_d49_i49 @atom:605_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:606_b49_a49_d49_i49 @atom:606_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:607_b46_a46_d46_i46 @atom:607_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:608_b13_a13_d13_i13 @atom:608_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:609_b13_a13_d13_i13 @atom:609_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:610_b13_a13_d13_i13 @atom:610_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:611_b13_a13_d13_i13 @atom:611_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:612_b13_a13_d13_i13 @atom:612_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:613_b13_a13_d13_i13 @atom:613_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:614_b13_a13_d13_i13 @atom:614_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:615_b13_a13_d13_i13 @atom:615_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:616_b13_a13_d13_i13 @atom:616_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:617_b13_a13_d13_i13 @atom:617_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:618_b13_a13_d13_i13 @atom:618_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:619_b13_a13_d13_i13 @atom:619_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:620_b13_a13_d13_i13 @atom:620_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:621_b13_a13_d13_i13 @atom:621_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:622_b13_a13_d13_i13 @atom:622_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:623_b15_a15_d15_i15 @atom:623_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.55
- pair_coeff @atom:624_b17_a17_d17_i17 @atom:624_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:625_b48_a48_d48_i48 @atom:625_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:626_b89_a89_d89_i89 @atom:626_b89_a89_d89_i89 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:627_b90_a90_d90_i90 @atom:627_b90_a90_d90_i90 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:628_b91_a91_d91_i91 @atom:628_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:629_b91_a91_d91_i91 @atom:629_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:630_b13_a13_d13_i13 @atom:630_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:631_b86_a86_d86_i86 @atom:631_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:632_b86_a86_d86_i86 @atom:632_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:633_b86_a86_d86_i86 @atom:633_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:634_b86_a86_d86_i86 @atom:634_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:635_b86_a86_d86_i86 @atom:635_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:636_b86_a86_d86_i86 @atom:636_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:637_b16_a16_d16_i16 @atom:637_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55
- pair_coeff @atom:638_b92_a92_d92_i92 @atom:638_b92_a92_d92_i92 lj/cut/coul/long 0.054 3.473
- pair_coeff @atom:639_b93_a93_d93_i93 @atom:639_b93_a93_d93_i93 lj/cut/coul/long 0.05 3.3
- pair_coeff @atom:640_b94_a94_d94_i94 @atom:640_b94_a94_d94_i94 lj/cut/coul/long 0.05 3.3
- pair_coeff @atom:641_b95_a95_d95_i95 @atom:641_b95_a95_d95_i95 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:642_b13_a13_d13_i13 @atom:642_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:643_b46_a46_d46_i46 @atom:643_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:644_b96_a96_d96_i96 @atom:644_b96_a96_d96_i96 lj/cut/coul/long 0.06 3.75
- pair_coeff @atom:645_b97_a97_d97_i97 @atom:645_b97_a97_d97_i97 lj/cut/coul/long 0.054 3.473
- pair_coeff @atom:646_b98_a98_d98_i98 @atom:646_b98_a98_d98_i98 lj/cut/coul/long 0.05 3.3
- pair_coeff @atom:647_b99_a99_d99_i99 @atom:647_b99_a99_d99_i99 lj/cut/coul/long 0.05 3.3
- pair_coeff @atom:648_b100_a100_d100_i100 @atom:648_b100_a100_d100_i100 lj/cut/coul/long 0.04 2.95
- pair_coeff @atom:649_b47_a47_d47_i47 @atom:649_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:650_b21_a21_d21_i21 @atom:650_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4
- pair_coeff @atom:651_b46_a46_d46_i46 @atom:651_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:652_b91_a91_d91_i91 @atom:652_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:653_b91_a91_d91_i91 @atom:653_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:654_b91_a91_d91_i91 @atom:654_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:655_b48_a48_d48_i48 @atom:655_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:656_b49_a49_d49_i49 @atom:656_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:657_b48_a48_d48_i48 @atom:657_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:658_b49_a49_d49_i49 @atom:658_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:659_b48_a48_d48_i48 @atom:659_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:660_b1_a1_d1_i1 @atom:660_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.85
- pair_coeff @atom:661_b48_a48_d48_i48 @atom:661_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:662_b1_a1_d1_i1 @atom:662_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.85
- pair_coeff @atom:663_b65_a65_d65_i65 @atom:663_b65_a65_d65_i65 lj/cut/coul/long 0.47 3.47
- pair_coeff @atom:664_b2_a2_d2_i2 @atom:664_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905
- pair_coeff @atom:665_b48_a48_d48_i48 @atom:665_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:666_b13_a13_d13_i13 @atom:666_b13_a13_d13_i13 lj/cut/coul/long 0.062 3.25
- pair_coeff @atom:667_b1_a1_d1_i1 @atom:667_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94
- pair_coeff @atom:668_b48_a48_d48_i48 @atom:668_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:669_b1_a1_d1_i1 @atom:669_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.85
- pair_coeff @atom:670_b48_a48_d48_i48 @atom:670_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:671_b65_a65_d65_i65 @atom:671_b65_a65_d65_i65 lj/cut/coul/long 0.47 3.47
- pair_coeff @atom:672_b48_a48_d48_i48 @atom:672_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:673_b66_a66_d66_i66 @atom:673_b66_a66_d66_i66 lj/cut/coul/long 0.6 3.75
- pair_coeff @atom:674_b91_a91_d91_i91 @atom:674_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:675_b15_a15_d15_i15 @atom:675_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.55
- pair_coeff @atom:676_b48_a48_d48_i48 @atom:676_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:677_b48_a48_d48_i48 @atom:677_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:678_b48_a48_d48_i48 @atom:678_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:679_b48_a48_d48_i48 @atom:679_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:680_b48_a48_d48_i48 @atom:680_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:681_b49_a49_d49_i49 @atom:681_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:682_b49_a49_d49_i49 @atom:682_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:683_b48_a48_d48_i48 @atom:683_b48_a48_d48_i48 lj/cut/coul/long 0.05 3.55
- pair_coeff @atom:684_b55_a55_d55_i55 @atom:684_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:685_b45_a45_d45_i45 @atom:685_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:686_b45_a45_d45_i45 @atom:686_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:687_b49_a49_d49_i49 @atom:687_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:688_b13_a13_d13_i13 @atom:688_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:689_b13_a13_d13_i13 @atom:689_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:690_b101_a101_d101_i101 @atom:690_b101_a101_d101_i101 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:691_b56_a56_d56_i56 @atom:691_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:692_b101_a101_d101_i101 @atom:692_b101_a101_d101_i101 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:693_b48_a48_d48_i48 @atom:693_b48_a48_d48_i48 lj/cut/coul/long 0.05 3.55
- pair_coeff @atom:694_b18_a18_d18_i18 @atom:694_b18_a18_d18_i18 lj/cut/coul/long 0.17 3.2
- pair_coeff @atom:695_b19_a19_d19_i19 @atom:695_b19_a19_d19_i19 lj/cut/coul/long 0.066 3.3
- pair_coeff @atom:696_b13_a13_d13_i13 @atom:696_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3
- pair_coeff @atom:697_b13_a13_d13_i13 @atom:697_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3
- pair_coeff @atom:698_b13_a13_d13_i13 @atom:698_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3
- pair_coeff @atom:699_b13_a13_d13_i13 @atom:699_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3
- pair_coeff @atom:700_b46_a46_d46_i46 @atom:700_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.5
- pair_coeff @atom:701_b102_a102_d102_i102 @atom:701_b102_a102_d102_i102 lj/cut/coul/long 0.12 3.25
- pair_coeff @atom:702_b103_a103_d103_i103 @atom:702_b103_a103_d103_i103 lj/cut/coul/long 0.17 2.96
- pair_coeff @atom:703_b13_a13_d13_i13 @atom:703_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:704_b46_a46_d46_i46 @atom:704_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.5
- pair_coeff @atom:705_b13_a13_d13_i13 @atom:705_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:706_b13_a13_d13_i13 @atom:706_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:707_b13_a13_d13_i13 @atom:707_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:708_b102_a102_d102_i102 @atom:708_b102_a102_d102_i102 lj/cut/coul/long 0.12 3.25
- pair_coeff @atom:709_b48_a48_d48_i48 @atom:709_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:710_b13_a13_d13_i13 @atom:710_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3
- pair_coeff @atom:711_b56_a56_d56_i56 @atom:711_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:712_b4_a4_d4_i4 @atom:712_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:713_b3_a3_d3_i3 @atom:713_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:714_b20_a20_d20_i20 @atom:714_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0
- pair_coeff @atom:715_b13_a13_d13_i13 @atom:715_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:716_b13_a13_d13_i13 @atom:716_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:717_b13_a13_d13_i13 @atom:717_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:718_b46_a46_d46_i46 @atom:718_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42
- pair_coeff @atom:719_b46_a46_d46_i46 @atom:719_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42
- pair_coeff @atom:720_b46_a46_d46_i46 @atom:720_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42
- pair_coeff @atom:721_b20_a20_d20_i20 @atom:721_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9
- pair_coeff @atom:722_b104_a104_d104_i104 @atom:722_b104_a104_d104_i104 lj/cut/coul/long 0.2 3.74
- pair_coeff @atom:723_b13_a13_d13_i13 @atom:723_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:724_b13_a13_d13_i13 @atom:724_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:725_b46_a46_d46_i46 @atom:725_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:726_b64_a64_d64_i64 @atom:726_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74
- pair_coeff @atom:727_b1_a1_d1_i1 @atom:727_b1_a1_d1_i1 lj/cut/coul/long 0.061 3.1181
- pair_coeff @atom:728_b24_a24_d24_i24 @atom:728_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.15
- pair_coeff @atom:729_b4_a4_d4_i4 @atom:729_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.86
- pair_coeff @atom:730_b44_a44_d44_i44 @atom:730_b44_a44_d44_i44 lj/cut/coul/long 0.17 3.3
- pair_coeff @atom:731_b44_a44_d44_i44 @atom:731_b44_a44_d44_i44 lj/cut/coul/long 0.17 3.3
- pair_coeff @atom:732_b44_a44_d44_i44 @atom:732_b44_a44_d44_i44 lj/cut/coul/long 0.17 3.3
- pair_coeff @atom:733_b13_a13_d13_i13 @atom:733_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:734_b13_a13_d13_i13 @atom:734_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:735_b13_a13_d13_i13 @atom:735_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:736_b13_a13_d13_i13 @atom:736_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:737_b13_a13_d13_i13 @atom:737_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:738_b13_a13_d13_i13 @atom:738_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:739_b45_a45_d45_i45 @atom:739_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:740_b45_a45_d45_i45 @atom:740_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:741_b46_a46_d46_i46 @atom:741_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.5
- pair_coeff @atom:742_b13_a13_d13_i13 @atom:742_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:743_b13_a13_d13_i13 @atom:743_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:744_b13_a13_d13_i13 @atom:744_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:745_b13_a13_d13_i13 @atom:745_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:746_b48_a48_d48_i48 @atom:746_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:747_b48_a48_d48_i48 @atom:747_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:748_b48_a48_d48_i48 @atom:748_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:749_b13_a13_d13_i13 @atom:749_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:750_b13_a13_d13_i13 @atom:750_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:751_b13_a13_d13_i13 @atom:751_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:752_b13_a13_d13_i13 @atom:752_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:753_b13_a13_d13_i13 @atom:753_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:754_b13_a13_d13_i13 @atom:754_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:755_b19_a19_d19_i19 @atom:755_b19_a19_d19_i19 lj/cut/coul/long 0.086 3.3
- pair_coeff @atom:756_b46_a46_d46_i46 @atom:756_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42
- pair_coeff @atom:757_b19_a19_d19_i19 @atom:757_b19_a19_d19_i19 lj/cut/coul/long 0.21 3.3
- pair_coeff @atom:758_b19_a19_d19_i19 @atom:758_b19_a19_d19_i19 lj/cut/coul/long 0.135 3.3
- pair_coeff @atom:759_b19_a19_d19_i19 @atom:759_b19_a19_d19_i19 lj/cut/coul/long 0.1 3.3
- pair_coeff @atom:760_b46_a46_d46_i46 @atom:760_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.5
- pair_coeff @atom:761_b51_a51_d51_i51 @atom:761_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:762_b51_a51_d51_i51 @atom:762_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:763_b51_a51_d51_i51 @atom:763_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:764_b5_a5_d5_i5 @atom:764_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.12
- pair_coeff @atom:765_b7_a7_d7_i7 @atom:765_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:766_b105_a105_d105_i105 @atom:766_b105_a105_d105_i105 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:767_b105_a105_d105_i105 @atom:767_b105_a105_d105_i105 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:768_b105_a105_d105_i105 @atom:768_b105_a105_d105_i105 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:769_b19_a19_d19_i19 @atom:769_b19_a19_d19_i19 lj/cut/coul/long 0.21 3.3
- pair_coeff @atom:770_b53_a53_d53_i53 @atom:770_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:771_b54_a54_d54_i54 @atom:771_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:772_b13_a13_d13_i13 @atom:772_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:773_b13_a13_d13_i13 @atom:773_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:774_b13_a13_d13_i13 @atom:774_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:775_b13_a13_d13_i13 @atom:775_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:776_b84_a84_d84_i84 @atom:776_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:777_b87_a87_d87_i87 @atom:777_b87_a87_d87_i87 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:778_b86_a86_d86_i86 @atom:778_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:779_b86_a86_d86_i86 @atom:779_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:780_b46_a46_d46_i46 @atom:780_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:781_b13_a13_d13_i13 @atom:781_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:782_b3_a3_d3_i3 @atom:782_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:783_b53_a53_d53_i53 @atom:783_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:784_b52_a52_d52_i52 @atom:784_b52_a52_d52_i52 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:785_b54_a54_d54_i54 @atom:785_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:786_b1_a1_d1_i1 @atom:786_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94
- pair_coeff @atom:787_b13_a13_d13_i13 @atom:787_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:788_b46_a46_d46_i46 @atom:788_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:789_b13_a13_d13_i13 @atom:789_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:790_b13_a13_d13_i13 @atom:790_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:791_b13_a13_d13_i13 @atom:791_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:792_b13_a13_d13_i13 @atom:792_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:793_b13_a13_d13_i13 @atom:793_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:794_b13_a13_d13_i13 @atom:794_b13_a13_d13_i13 lj/cut/coul/long 0.097 3.5
- pair_coeff @atom:795_b1_a1_d1_i1 @atom:795_b1_a1_d1_i1 lj/cut/coul/long 0.053 2.95
- pair_coeff @atom:796_b13_a13_d13_i13 @atom:796_b13_a13_d13_i13 lj/cut/coul/long 0.062 3.25
- pair_coeff @atom:797_b46_a46_d46_i46 @atom:797_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:798_b13_a13_d13_i13 @atom:798_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:799_b13_a13_d13_i13 @atom:799_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:800_b21_a21_d21_i21 @atom:800_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4
- pair_coeff @atom:801_b13_a13_d13_i13 @atom:801_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:802_b46_a46_d46_i46 @atom:802_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:803_b13_a13_d13_i13 @atom:803_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:804_b13_a13_d13_i13 @atom:804_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:805_b65_a65_d65_i65 @atom:805_b65_a65_d65_i65 lj/cut/coul/long 0.47 3.47
- pair_coeff @atom:806_b13_a13_d13_i13 @atom:806_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:807_b46_a46_d46_i46 @atom:807_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:808_b13_a13_d13_i13 @atom:808_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:809_b13_a13_d13_i13 @atom:809_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:810_b1_a1_d1_i1 @atom:810_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94
- pair_coeff @atom:811_b21_a21_d21_i21 @atom:811_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4
- pair_coeff @atom:812_b65_a65_d65_i65 @atom:812_b65_a65_d65_i65 lj/cut/coul/long 0.47 3.47
- pair_coeff @atom:813_b48_a48_d48_i48 @atom:813_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:814_b20_a20_d20_i20 @atom:814_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9
- pair_coeff @atom:815_b13_a13_d13_i13 @atom:815_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:816_b1_a1_d1_i1 @atom:816_b1_a1_d1_i1 lj/cut/coul/long 0.06 2.9
- pair_coeff @atom:817_b24_a24_d24_i24 @atom:817_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:818_b48_a48_d48_i48 @atom:818_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:819_b13_a13_d13_i13 @atom:819_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:820_b3_a3_d3_i3 @atom:820_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:821_b3_a3_d3_i3 @atom:821_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:822_b4_a4_d4_i4 @atom:822_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:823_b24_a24_d24_i24 @atom:823_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:824_b45_a45_d45_i45 @atom:824_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:825_b5_a5_d5_i5 @atom:825_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.12
- pair_coeff @atom:826_b7_a7_d7_i7 @atom:826_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0
- pair_coeff @atom:827_b13_a13_d13_i13 @atom:827_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:828_b13_a13_d13_i13 @atom:828_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:829_b86_a86_d86_i86 @atom:829_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:830_b86_a86_d86_i86 @atom:830_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:831_b86_a86_d86_i86 @atom:831_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:832_b86_a86_d86_i86 @atom:832_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:833_b48_a48_d48_i48 @atom:833_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:834_b106_a106_d106_i106 @atom:834_b106_a106_d106_i106 lj/cut/coul/long 0.0125 1.96
- pair_coeff @atom:835_b13_a13_d13_i13 @atom:835_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:836_b13_a13_d13_i13 @atom:836_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:837_b13_a13_d13_i13 @atom:837_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:838_b66_a66_d66_i66 @atom:838_b66_a66_d66_i66 lj/cut/coul/long 0.6 3.75
- pair_coeff @atom:839_b46_a46_d46_i46 @atom:839_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:840_b24_a24_d24_i24 @atom:840_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:841_b48_a48_d48_i48 @atom:841_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:842_b48_a48_d48_i48 @atom:842_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:843_b24_a24_d24_i24 @atom:843_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:844_b48_a48_d48_i48 @atom:844_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:845_b3_a3_d3_i3 @atom:845_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:846_b4_a4_d4_i4 @atom:846_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:847_b107_a107_d107_i107 @atom:847_b107_a107_d107_i107 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:848_b13_a13_d13_i13 @atom:848_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:849_b13_a13_d13_i13 @atom:849_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:850_b13_a13_d13_i13 @atom:850_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:851_b13_a13_d13_i13 @atom:851_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:852_b46_a46_d46_i46 @atom:852_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42
- pair_coeff @atom:853_b3_a3_d3_i3 @atom:853_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75
- pair_coeff @atom:854_b4_a4_d4_i4 @atom:854_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:855_b46_a46_d46_i46 @atom:855_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42
- pair_coeff @atom:856_b13_a13_d13_i13 @atom:856_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:857_b13_a13_d13_i13 @atom:857_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:858_b13_a13_d13_i13 @atom:858_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:859_b13_a13_d13_i13 @atom:859_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:860_b13_a13_d13_i13 @atom:860_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:861_b13_a13_d13_i13 @atom:861_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:862_b13_a13_d13_i13 @atom:862_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:863_b13_a13_d13_i13 @atom:863_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:864_b13_a13_d13_i13 @atom:864_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:865_b13_a13_d13_i13 @atom:865_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:866_b108_a108_d108_i108 @atom:866_b108_a108_d108_i108 lj/cut/coul/long 0.1 4.0
- pair_coeff @atom:867_b108_a108_d108_i108 @atom:867_b108_a108_d108_i108 lj/cut/coul/long 0.1 4.0
- pair_coeff @atom:868_b108_a108_d108_i108 @atom:868_b108_a108_d108_i108 lj/cut/coul/long 0.1 4.0
- pair_coeff @atom:869_b108_a108_d108_i108 @atom:869_b108_a108_d108_i108 lj/cut/coul/long 0.1 4.0
- pair_coeff @atom:870_b45_a45_d45_i45 @atom:870_b45_a45_d45_i45 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:871_b13_a13_d13_i13 @atom:871_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:872_b13_a13_d13_i13 @atom:872_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:873_b13_a13_d13_i13 @atom:873_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:874_b13_a13_d13_i13 @atom:874_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:875_b1_a1_d1_i1 @atom:875_b1_a1_d1_i1 lj/cut/coul/long 0.72 3.08
- pair_coeff @atom:876_b21_a21_d21_i21 @atom:876_b21_a21_d21_i21 lj/cut/coul/long 0.11779 4.18
- pair_coeff @atom:877_b65_a65_d65_i65 @atom:877_b65_a65_d65_i65 lj/cut/coul/long 0.09 4.51
- pair_coeff @atom:878_b66_a66_d66_i66 @atom:878_b66_a66_d66_i66 lj/cut/coul/long 0.07 5.15
- pair_coeff @atom:879_b68_a68_d68_i68 @atom:879_b68_a68_d68_i68 lj/cut/coul/long 0.018279 2.7
- pair_coeff @atom:880_b69_a69_d69_i69 @atom:880_b69_a69_d69_i69 lj/cut/coul/long 0.002772 3.35
- pair_coeff @atom:881_b70_a70_d70_i70 @atom:881_b70_a70_d70_i70 lj/cut/coul/long 0.000328 4.06
- pair_coeff @atom:882_b71_a71_d71_i71 @atom:882_b71_a71_d71_i71 lj/cut/coul/long 0.000171 4.32
- pair_coeff @atom:883_b72_a72_d72_i72 @atom:883_b72_a72_d72_i72 lj/cut/coul/long 8.1e-05 4.82
- pair_coeff @atom:884_b73_a73_d73_i73 @atom:884_b73_a73_d73_i73 lj/cut/coul/long 0.875044 2.91
- pair_coeff @atom:885_b74_a74_d74_i74 @atom:885_b74_a74_d74_i74 lj/cut/coul/long 0.449657 3.47
- pair_coeff @atom:886_b75_a75_d75_i75 @atom:886_b75_a75_d75_i75 lj/cut/coul/long 0.118226 3.82
- pair_coeff @atom:887_b76_a76_d76_i76 @atom:887_b76_a76_d76_i76 lj/cut/coul/long 0.047096 4.18
- pair_coeff @atom:888_b13_a13_d13_i13 @atom:888_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:889_b13_a13_d13_i13 @atom:889_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:890_b13_a13_d13_i13 @atom:890_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:891_b13_a13_d13_i13 @atom:891_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
- pair_coeff @atom:892_b46_a46_d46_i46 @atom:892_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5
- pair_coeff @atom:893_b53_a53_d53_i53 @atom:893_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:894_b48_a48_d48_i48 @atom:894_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:895_b53_a53_d53_i53 @atom:895_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25
- pair_coeff @atom:896_b48_a48_d48_i48 @atom:896_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55
- pair_coeff @atom:897_b109_a109_d109_i109 @atom:897_b109_a109_d109_i109 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:898_b109_a109_d109_i109 @atom:898_b109_a109_d109_i109 lj/cut/coul/long 0.076 3.55
- pair_coeff @atom:899_b46_a46_d46_i46 @atom:899_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42
- pair_coeff @atom:900_b47_a47_d47_i47 @atom:900_b47_a47_d47_i47 lj/cut/coul/long 0.086 3.3
- pair_coeff @atom:901_b47_a47_d47_i47 @atom:901_b47_a47_d47_i47 lj/cut/coul/long 0.086 3.3
- pair_coeff @atom:902_b47_a47_d47_i47 @atom:902_b47_a47_d47_i47 lj/cut/coul/long 0.086 3.3
- pair_coeff @atom:903_b110_a110_d110_i110 @atom:903_b110_a110_d110_i110 lj/cut/coul/long 0.086 3.3
- pair_coeff @atom:904_b110_a110_d110_i110 @atom:904_b110_a110_d110_i110 lj/cut/coul/long 0.086 3.3
- pair_coeff @atom:905_b4_a4_d4_i4 @atom:905_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96
- pair_coeff @atom:906_b13_a13_d13_i13 @atom:906_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5
+ pair_coeff @atom:1_b001_a001_d001_i001 @atom:1_b001_a001_d001_i001 0.061 2.94
+ pair_coeff @atom:2_b002_a002_d002_i002 @atom:2_b002_a002_d002_i002 0.118 3.905
+ pair_coeff @atom:3_b003_a003_d003_i003 @atom:3_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:4_b004_a004_d004_i004 @atom:4_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:5_b005_a005_d005_i005 @atom:5_b005_a005_d005_i005 0.17 3.0
+ pair_coeff @atom:6_b006_a006_d006_i006 @atom:6_b006_a006_d006_i006 0.16 3.91
+ pair_coeff @atom:7_b007_a007_d007_i007 @atom:7_b007_a007_d007_i007 0.0 0.0
+ pair_coeff @atom:8_b008_a008_d008_i008 @atom:8_b008_a008_d008_i008 0.294 3.73
+ pair_coeff @atom:9_b006_a006_d006_i006 @atom:9_b006_a006_d006_i006 0.207 3.775
+ pair_coeff @atom:10_b006_a006_d006_i006 @atom:10_b006_a006_d006_i006 0.175 3.905
+ pair_coeff @atom:11_b006_a006_d006_i006 @atom:11_b006_a006_d006_i006 0.16 3.91
+ pair_coeff @atom:12_b006_a006_d006_i006 @atom:12_b006_a006_d006_i006 0.145 3.96
+ pair_coeff @atom:13_b002_a002_d002_i002 @atom:13_b002_a002_d002_i002 0.118 3.905
+ pair_coeff @atom:14_b009_a009_d009_i009 @atom:14_b009_a009_d009_i009 0.14 3.85
+ pair_coeff @atom:15_b010_a010_d010_i010 @atom:15_b010_a010_d010_i010 0.08 3.85
+ pair_coeff @atom:16_b011_a011_d011_i011 @atom:16_b011_a011_d011_i011 0.115 3.8
+ pair_coeff @atom:17_b012_a012_d012_i012 @atom:17_b012_a012_d012_i012 0.11 3.75
+ pair_coeff @atom:18_b013_a013_d013_i013 @atom:18_b013_a013_d013_i013 0.05 3.8
+ pair_coeff @atom:19_b014_a014_d014_i014 @atom:19_b014_a014_d014_i014 0.105 3.75
+ pair_coeff @atom:20_b005_a005_d005_i005 @atom:20_b005_a005_d005_i005 0.17 3.07
+ pair_coeff @atom:21_b007_a007_d007_i007 @atom:21_b007_a007_d007_i007 0.0 0.0
+ pair_coeff @atom:22_b006_a006_d006_i006 @atom:22_b006_a006_d006_i006 0.207 3.775
+ pair_coeff @atom:23_b002_a002_d002_i002 @atom:23_b002_a002_d002_i002 0.118 3.905
+ pair_coeff @atom:24_b015_a015_d015_i015 @atom:24_b015_a015_d015_i015 0.25 3.7
+ pair_coeff @atom:25_b015_a015_d015_i015 @atom:25_b015_a015_d015_i015 0.25 3.55
+ pair_coeff @atom:26_b016_a016_d016_i016 @atom:26_b016_a016_d016_i016 0.25 3.55
+ pair_coeff @atom:27_b016_a016_d016_i016 @atom:27_b016_a016_d016_i016 0.25 3.55
+ pair_coeff @atom:28_b017_a017_d017_i017 @atom:28_b017_a017_d017_i017 0.0 0.0
+ pair_coeff @atom:29_b017_a017_d017_i017 @atom:29_b017_a017_d017_i017 0.0 0.0
+ pair_coeff @atom:30_b006_a006_d006_i006 @atom:30_b006_a006_d006_i006 0.207 3.775
+ pair_coeff @atom:31_b002_a002_d002_i002 @atom:31_b002_a002_d002_i002 0.118 3.905
+ pair_coeff @atom:32_b006_a006_d006_i006 @atom:32_b006_a006_d006_i006 0.17 3.8
+ pair_coeff @atom:33_b002_a002_d002_i002 @atom:33_b002_a002_d002_i002 0.118 3.8
+ pair_coeff @atom:34_b006_a006_d006_i006 @atom:34_b006_a006_d006_i006 0.17 3.8
+ pair_coeff @atom:35_b002_a002_d002_i002 @atom:35_b002_a002_d002_i002 0.118 3.8
+ pair_coeff @atom:36_b018_a018_d018_i018 @atom:36_b018_a018_d018_i018 0.17 3.2
+ pair_coeff @atom:37_b019_a019_d019_i019 @atom:37_b019_a019_d019_i019 0.15 3.65
+ pair_coeff @atom:38_b006_a006_d006_i006 @atom:38_b006_a006_d006_i006 0.207 3.775
+ pair_coeff @atom:39_b010_a010_d010_i010 @atom:39_b010_a010_d010_i010 0.08 3.85
+ pair_coeff @atom:40_b013_a013_d013_i013 @atom:40_b013_a013_d013_i013 0.05 3.8
+ pair_coeff @atom:41_b020_a020_d020_i020 @atom:41_b020_a020_d020_i020 0.17 3.0
+ pair_coeff @atom:42_b006_a006_d006_i006 @atom:42_b006_a006_d006_i006 0.17 3.8
+ pair_coeff @atom:43_b002_a002_d002_i002 @atom:43_b002_a002_d002_i002 0.118 3.8
+ pair_coeff @atom:44_b002_a002_d002_i002 @atom:44_b002_a002_d002_i002 0.118 3.8
+ pair_coeff @atom:45_b021_a021_d021_i021 @atom:45_b021_a021_d021_i021 0.3 3.4
+ pair_coeff @atom:46_b010_a010_d010_i010 @atom:46_b010_a010_d010_i010 0.08 3.8
+ pair_coeff @atom:47_b021_a021_d021_i021 @atom:47_b021_a021_d021_i021 0.3 3.47
+ pair_coeff @atom:48_b013_a013_d013_i013 @atom:48_b013_a013_d013_i013 0.05 3.8
+ pair_coeff @atom:49_b021_a021_d021_i021 @atom:49_b021_a021_d021_i021 0.266 3.47
+ pair_coeff @atom:50_b022_a022_d022_i022 @atom:50_b022_a022_d022_i022 0.395 3.56
+ pair_coeff @atom:51_b023_a023_d023_i023 @atom:51_b023_a023_d023_i023 0.28 2.93
+ pair_coeff @atom:52_b006_a006_d006_i006 @atom:52_b006_a006_d006_i006 0.16 3.81
+ pair_coeff @atom:53_b004_a004_d004_i004 @atom:53_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:54_b024_a024_d024_i024 @atom:54_b024_a024_d024_i024 0.17 3.25
+ pair_coeff @atom:55_b003_a003_d003_i003 @atom:55_b003_a003_d003_i003 0.115 3.8
+ pair_coeff @atom:56_b006_a006_d006_i006 @atom:56_b006_a006_d006_i006 0.17 3.8
+ pair_coeff @atom:57_b025_a025_d025_i025 @atom:57_b025_a025_d025_i025 0.0 0.0
+ pair_coeff @atom:58_b026_a026_d026_i026 @atom:58_b026_a026_d026_i026 0.02 2.556
+ pair_coeff @atom:59_b027_a027_d027_i027 @atom:59_b027_a027_d027_i027 0.069 2.78
+ pair_coeff @atom:60_b028_a028_d028_i028 @atom:60_b028_a028_d028_i028 0.2339 3.401
+ pair_coeff @atom:61_b029_a029_d029_i029 @atom:61_b029_a029_d029_i029 0.317 3.624
+ pair_coeff @atom:62_b030_a030_d030_i030 @atom:62_b030_a030_d030_i030 0.433 3.935
+ pair_coeff @atom:63_b031_a031_d031_i031 @atom:63_b031_a031_d031_i031 0.1521 3.15061
+ pair_coeff @atom:64_b032_a032_d032_i032 @atom:64_b032_a032_d032_i032 0.0 0.0
+ pair_coeff @atom:65_b031_a031_d031_i031 @atom:65_b031_a031_d031_i031 0.155 3.15365
+ pair_coeff @atom:66_b032_a032_d032_i032 @atom:66_b032_a032_d032_i032 0.0 0.0
+ pair_coeff @atom:67_b033_a033_d033_i033 @atom:67_b033_a033_d033_i033 0.0 0.0
+ pair_coeff @atom:68_b034_a034_d034_i034 @atom:68_b034_a034_d034_i034 0.15 3.176
+ pair_coeff @atom:69_b035_a035_d035_i035 @atom:69_b035_a035_d035_i035 0.0 0.0
+ pair_coeff @atom:70_b036_a036_d036_i036 @atom:70_b036_a036_d036_i036 0.1 3.27
+ pair_coeff @atom:71_b037_a037_d037_i037 @atom:71_b037_a037_d037_i037 0.0 0.0
+ pair_coeff @atom:72_b038_a038_d038_i038 @atom:72_b038_a038_d038_i038 0.0 0.0
+ pair_coeff @atom:73_b039_a039_d039_i039 @atom:73_b039_a039_d039_i039 0.16 3.12
+ pair_coeff @atom:74_b040_a040_d040_i040 @atom:74_b040_a040_d040_i040 0.0 0.0
+ pair_coeff @atom:75_b041_a041_d041_i041 @atom:75_b041_a041_d041_i041 0.0 0.0
+ pair_coeff @atom:76_b042_a042_d042_i042 @atom:76_b042_a042_d042_i042 0.1554 3.16557
+ pair_coeff @atom:77_b043_a043_d043_i043 @atom:77_b043_a043_d043_i043 0.0 0.0
+ pair_coeff @atom:78_b044_a044_d044_i044 @atom:78_b044_a044_d044_i044 0.17 3.42
+ pair_coeff @atom:79_b045_a045_d045_i045 @atom:79_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:80_b013_a013_d013_i013 @atom:80_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:81_b013_a013_d013_i013 @atom:81_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:82_b013_a013_d013_i013 @atom:82_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:83_b013_a013_d013_i013 @atom:83_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:84_b013_a013_d013_i013 @atom:84_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:85_b046_a046_d046_i046 @atom:85_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:86_b047_a047_d047_i047 @atom:86_b047_a047_d047_i047 0.076 3.55
+ pair_coeff @atom:87_b047_a047_d047_i047 @atom:87_b047_a047_d047_i047 0.076 3.55
+ pair_coeff @atom:88_b047_a047_d047_i047 @atom:88_b047_a047_d047_i047 0.076 3.55
+ pair_coeff @atom:89_b046_a046_d046_i046 @atom:89_b046_a046_d046_i046 0.03 2.42
+ pair_coeff @atom:90_b048_a048_d048_i048 @atom:90_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:91_b049_a049_d049_i049 @atom:91_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:92_b048_a048_d048_i048 @atom:92_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:93_b013_a013_d013_i013 @atom:93_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:94_b013_a013_d013_i013 @atom:94_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:95_b050_a050_d050_i050 @atom:95_b050_a050_d050_i050 0.076 3.55
+ pair_coeff @atom:96_b005_a005_d005_i005 @atom:96_b005_a005_d005_i005 0.17 3.12
+ pair_coeff @atom:97_b007_a007_d007_i007 @atom:97_b007_a007_d007_i007 0.0 0.0
+ pair_coeff @atom:98_b046_a046_d046_i046 @atom:98_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:99_b013_a013_d013_i013 @atom:99_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:100_b013_a013_d013_i013 @atom:100_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:101_b013_a013_d013_i013 @atom:101_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:102_b013_a013_d013_i013 @atom:102_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:103_b013_a013_d013_i013 @atom:103_b013_a013_d013_i013 0.062 3.25
+ pair_coeff @atom:104_b005_a005_d005_i005 @atom:104_b005_a005_d005_i005 0.17 3.07
+ pair_coeff @atom:105_b007_a007_d007_i007 @atom:105_b007_a007_d007_i007 0.0 0.0
+ pair_coeff @atom:106_b001_a001_d001_i001 @atom:106_b001_a001_d001_i001 0.061 2.94
+ pair_coeff @atom:107_b046_a046_d046_i046 @atom:107_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:108_b048_a048_d048_i048 @atom:108_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:109_b005_a005_d005_i005 @atom:109_b005_a005_d005_i005 0.17 3.07
+ pair_coeff @atom:110_b007_a007_d007_i007 @atom:110_b007_a007_d007_i007 0.0 0.0
+ pair_coeff @atom:111_b005_a005_d005_i005 @atom:111_b005_a005_d005_i005 0.17 3.07
+ pair_coeff @atom:112_b007_a007_d007_i007 @atom:112_b007_a007_d007_i007 0.0 0.0
+ pair_coeff @atom:113_b005_a005_d005_i005 @atom:113_b005_a005_d005_i005 0.17 3.07
+ pair_coeff @atom:114_b007_a007_d007_i007 @atom:114_b007_a007_d007_i007 0.0 0.0
+ pair_coeff @atom:115_b013_a013_d013_i013 @atom:115_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:116_b013_a013_d013_i013 @atom:116_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:117_b013_a013_d013_i013 @atom:117_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:118_b046_a046_d046_i046 @atom:118_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:119_b020_a020_d020_i020 @atom:119_b020_a020_d020_i020 0.14 2.9
+ pair_coeff @atom:120_b050_a050_d050_i050 @atom:120_b050_a050_d050_i050 0.076 3.55
+ pair_coeff @atom:121_b020_a020_d020_i020 @atom:121_b020_a020_d020_i020 0.14 2.9
+ pair_coeff @atom:122_b020_a020_d020_i020 @atom:122_b020_a020_d020_i020 0.14 2.9
+ pair_coeff @atom:123_b013_a013_d013_i013 @atom:123_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:124_b013_a013_d013_i013 @atom:124_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:125_b013_a013_d013_i013 @atom:125_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:126_b013_a013_d013_i013 @atom:126_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:127_b046_a046_d046_i046 @atom:127_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:128_b020_a020_d020_i020 @atom:128_b020_a020_d020_i020 0.14 2.9
+ pair_coeff @atom:129_b005_a005_d005_i005 @atom:129_b005_a005_d005_i005 0.17 3.07
+ pair_coeff @atom:130_b007_a007_d007_i007 @atom:130_b007_a007_d007_i007 0.0 0.0
+ pair_coeff @atom:131_b051_a051_d051_i051 @atom:131_b051_a051_d051_i051 0.066 3.5
+ pair_coeff @atom:132_b046_a046_d046_i046 @atom:132_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:133_b051_a051_d051_i051 @atom:133_b051_a051_d051_i051 0.066 3.5
+ pair_coeff @atom:134_b046_a046_d046_i046 @atom:134_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:135_b051_a051_d051_i051 @atom:135_b051_a051_d051_i051 0.066 3.5
+ pair_coeff @atom:136_b046_a046_d046_i046 @atom:136_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:137_b051_a051_d051_i051 @atom:137_b051_a051_d051_i051 0.066 3.5
+ pair_coeff @atom:138_b046_a046_d046_i046 @atom:138_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:139_b051_a051_d051_i051 @atom:139_b051_a051_d051_i051 0.066 3.5
+ pair_coeff @atom:140_b051_a051_d051_i051 @atom:140_b051_a051_d051_i051 0.066 3.5
+ pair_coeff @atom:141_b048_a048_d048_i048 @atom:141_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:142_b015_a015_d015_i015 @atom:142_b015_a015_d015_i015 0.25 3.55
+ pair_coeff @atom:143_b015_a015_d015_i015 @atom:143_b015_a015_d015_i015 0.25 3.7
+ pair_coeff @atom:144_b016_a016_d016_i016 @atom:144_b016_a016_d016_i016 0.25 3.55
+ pair_coeff @atom:145_b016_a016_d016_i016 @atom:145_b016_a016_d016_i016 0.25 3.55
+ pair_coeff @atom:146_b017_a017_d017_i017 @atom:146_b017_a017_d017_i017 0.0 0.0
+ pair_coeff @atom:147_b017_a017_d017_i017 @atom:147_b017_a017_d017_i017 0.0 0.0
+ pair_coeff @atom:148_b013_a013_d013_i013 @atom:148_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:149_b013_a013_d013_i013 @atom:149_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:150_b013_a013_d013_i013 @atom:150_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:151_b013_a013_d013_i013 @atom:151_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:152_b013_a013_d013_i013 @atom:152_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:153_b013_a013_d013_i013 @atom:153_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:154_b013_a013_d013_i013 @atom:154_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:155_b013_a013_d013_i013 @atom:155_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:156_b013_a013_d013_i013 @atom:156_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:157_b013_a013_d013_i013 @atom:157_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:158_b013_a013_d013_i013 @atom:158_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:159_b013_a013_d013_i013 @atom:159_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:160_b013_a013_d013_i013 @atom:160_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:161_b013_a013_d013_i013 @atom:161_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:162_b013_a013_d013_i013 @atom:162_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:163_b048_a048_d048_i048 @atom:163_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:164_b016_a016_d016_i016 @atom:164_b016_a016_d016_i016 0.25 3.55
+ pair_coeff @atom:165_b013_a013_d013_i013 @atom:165_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:166_b013_a013_d013_i013 @atom:166_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:167_b013_a013_d013_i013 @atom:167_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:168_b021_a021_d021_i021 @atom:168_b021_a021_d021_i021 0.3 3.4
+ pair_coeff @atom:169_b047_a047_d047_i047 @atom:169_b047_a047_d047_i047 0.076 3.55
+ pair_coeff @atom:170_b048_a048_d048_i048 @atom:170_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:171_b013_a013_d013_i013 @atom:171_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:172_b013_a013_d013_i013 @atom:172_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:173_b003_a003_d003_i003 @atom:173_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:174_b003_a003_d003_i003 @atom:174_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:175_b003_a003_d003_i003 @atom:175_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:176_b003_a003_d003_i003 @atom:176_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:177_b003_a003_d003_i003 @atom:177_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:178_b004_a004_d004_i004 @atom:178_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:179_b024_a024_d024_i024 @atom:179_b024_a024_d024_i024 0.17 3.25
+ pair_coeff @atom:180_b024_a024_d024_i024 @atom:180_b024_a024_d024_i024 0.17 3.25
+ pair_coeff @atom:181_b024_a024_d024_i024 @atom:181_b024_a024_d024_i024 0.17 3.25
+ pair_coeff @atom:182_b045_a045_d045_i045 @atom:182_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:183_b045_a045_d045_i045 @atom:183_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:184_b013_a013_d013_i013 @atom:184_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:185_b013_a013_d013_i013 @atom:185_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:186_b013_a013_d013_i013 @atom:186_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:187_b013_a013_d013_i013 @atom:187_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:188_b013_a013_d013_i013 @atom:188_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:189_b003_a003_d003_i003 @atom:189_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:190_b004_a004_d004_i004 @atom:190_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:191_b024_a024_d024_i024 @atom:191_b024_a024_d024_i024 0.17 3.25
+ pair_coeff @atom:192_b045_a045_d045_i045 @atom:192_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:193_b024_a024_d024_i024 @atom:193_b024_a024_d024_i024 0.17 3.25
+ pair_coeff @atom:194_b003_a003_d003_i003 @atom:194_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:195_b004_a004_d004_i004 @atom:195_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:196_b045_a045_d045_i045 @atom:196_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:197_b046_a046_d046_i046 @atom:197_b046_a046_d046_i046 0.02 2.5
+ pair_coeff @atom:198_b013_a013_d013_i013 @atom:198_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:199_b013_a013_d013_i013 @atom:199_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:200_b013_a013_d013_i013 @atom:200_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:201_b013_a013_d013_i013 @atom:201_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:202_b048_a048_d048_i048 @atom:202_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:203_b019_a019_d019_i019 @atom:203_b019_a019_d019_i019 0.15 3.65
+ pair_coeff @atom:204_b018_a018_d018_i018 @atom:204_b018_a018_d018_i018 0.17 3.2
+ pair_coeff @atom:205_b048_a048_d048_i048 @atom:205_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:206_b021_a021_d021_i021 @atom:206_b021_a021_d021_i021 0.3 3.4
+ pair_coeff @atom:207_b024_a024_d024_i024 @atom:207_b024_a024_d024_i024 0.17 3.25
+ pair_coeff @atom:208_b048_a048_d048_i048 @atom:208_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:209_b003_a003_d003_i003 @atom:209_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:210_b004_a004_d004_i004 @atom:210_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:211_b005_a005_d005_i005 @atom:211_b005_a005_d005_i005 0.17 3.0
+ pair_coeff @atom:212_b007_a007_d007_i007 @atom:212_b007_a007_d007_i007 0.0 0.0
+ pair_coeff @atom:213_b003_a003_d003_i003 @atom:213_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:214_b052_a052_d052_i052 @atom:214_b052_a052_d052_i052 0.21 2.96
+ pair_coeff @atom:215_b013_a013_d013_i013 @atom:215_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:216_b013_a013_d013_i013 @atom:216_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:217_b013_a013_d013_i013 @atom:217_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:218_b013_a013_d013_i013 @atom:218_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:219_b003_a003_d003_i003 @atom:219_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:220_b004_a004_d004_i004 @atom:220_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:221_b046_a046_d046_i046 @atom:221_b046_a046_d046_i046 0.015 2.42
+ pair_coeff @atom:222_b003_a003_d003_i003 @atom:222_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:223_b004_a004_d004_i004 @atom:223_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:224_b046_a046_d046_i046 @atom:224_b046_a046_d046_i046 0.015 2.42
+ pair_coeff @atom:225_b013_a013_d013_i013 @atom:225_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:226_b013_a013_d013_i013 @atom:226_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:227_b013_a013_d013_i013 @atom:227_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:228_b013_a013_d013_i013 @atom:228_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:229_b053_a053_d053_i053 @atom:229_b053_a053_d053_i053 0.17 3.25
+ pair_coeff @atom:230_b053_a053_d053_i053 @atom:230_b053_a053_d053_i053 0.17 3.25
+ pair_coeff @atom:231_b053_a053_d053_i053 @atom:231_b053_a053_d053_i053 0.17 3.25
+ pair_coeff @atom:232_b054_a054_d054_i054 @atom:232_b054_a054_d054_i054 0.0 0.0
+ pair_coeff @atom:233_b054_a054_d054_i054 @atom:233_b054_a054_d054_i054 0.0 0.0
+ pair_coeff @atom:234_b013_a013_d013_i013 @atom:234_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:235_b013_a013_d013_i013 @atom:235_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:236_b013_a013_d013_i013 @atom:236_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:237_b013_a013_d013_i013 @atom:237_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:238_b013_a013_d013_i013 @atom:238_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:239_b013_a013_d013_i013 @atom:239_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:240_b013_a013_d013_i013 @atom:240_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:241_b013_a013_d013_i013 @atom:241_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:242_b013_a013_d013_i013 @atom:242_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:243_b055_a055_d055_i055 @atom:243_b055_a055_d055_i055 0.17 3.25
+ pair_coeff @atom:244_b054_a054_d054_i054 @atom:244_b054_a054_d054_i054 0.0 0.0
+ pair_coeff @atom:245_b048_a048_d048_i048 @atom:245_b048_a048_d048_i048 0.05 3.55
+ pair_coeff @atom:246_b055_a055_d055_i055 @atom:246_b055_a055_d055_i055 0.17 3.25
+ pair_coeff @atom:247_b054_a054_d054_i054 @atom:247_b054_a054_d054_i054 0.0 0.0
+ pair_coeff @atom:248_b013_a013_d013_i013 @atom:248_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:249_b013_a013_d013_i013 @atom:249_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:250_b013_a013_d013_i013 @atom:250_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:251_b013_a013_d013_i013 @atom:251_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:252_b053_a053_d053_i053 @atom:252_b053_a053_d053_i053 0.17 3.25
+ pair_coeff @atom:253_b054_a054_d054_i054 @atom:253_b054_a054_d054_i054 0.0 0.0
+ pair_coeff @atom:254_b056_a056_d056_i056 @atom:254_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:255_b048_a048_d048_i048 @atom:255_b048_a048_d048_i048 0.08 3.5
+ pair_coeff @atom:256_b055_a055_d055_i055 @atom:256_b055_a055_d055_i055 0.17 3.25
+ pair_coeff @atom:257_b045_a045_d045_i045 @atom:257_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:258_b048_a048_d048_i048 @atom:258_b048_a048_d048_i048 0.08 3.5
+ pair_coeff @atom:259_b049_a049_d049_i049 @atom:259_b049_a049_d049_i049 0.05 2.5
+ pair_coeff @atom:260_b048_a048_d048_i048 @atom:260_b048_a048_d048_i048 0.08 3.5
+ pair_coeff @atom:261_b049_a049_d049_i049 @atom:261_b049_a049_d049_i049 0.05 2.5
+ pair_coeff @atom:262_b057_a057_d057_i057 @atom:262_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:263_b003_a003_d003_i003 @atom:263_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:264_b057_a057_d057_i057 @atom:264_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:265_b003_a003_d003_i003 @atom:265_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:266_b047_a047_d047_i047 @atom:266_b047_a047_d047_i047 0.08 3.5
+ pair_coeff @atom:267_b047_a047_d047_i047 @atom:267_b047_a047_d047_i047 0.08 3.5
+ pair_coeff @atom:268_b045_a045_d045_i045 @atom:268_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:269_b004_a004_d004_i004 @atom:269_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:270_b045_a045_d045_i045 @atom:270_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:271_b004_a004_d004_i004 @atom:271_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:272_b046_a046_d046_i046 @atom:272_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:273_b046_a046_d046_i046 @atom:273_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:274_b013_a013_d013_i013 @atom:274_b013_a013_d013_i013 0.08 3.5
+ pair_coeff @atom:275_b046_a046_d046_i046 @atom:275_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:276_b057_a057_d057_i057 @atom:276_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:277_b003_a003_d003_i003 @atom:277_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:278_b056_a056_d056_i056 @atom:278_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:279_b048_a048_d048_i048 @atom:279_b048_a048_d048_i048 0.08 3.5
+ pair_coeff @atom:280_b047_a047_d047_i047 @atom:280_b047_a047_d047_i047 0.08 3.5
+ pair_coeff @atom:281_b047_a047_d047_i047 @atom:281_b047_a047_d047_i047 0.08 3.5
+ pair_coeff @atom:282_b045_a045_d045_i045 @atom:282_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:283_b004_a004_d004_i004 @atom:283_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:284_b055_a055_d055_i055 @atom:284_b055_a055_d055_i055 0.17 3.25
+ pair_coeff @atom:285_b045_a045_d045_i045 @atom:285_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:286_b045_a045_d045_i045 @atom:286_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:287_b046_a046_d046_i046 @atom:287_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:288_b058_a058_d058_i058 @atom:288_b058_a058_d058_i058 0.05 2.5
+ pair_coeff @atom:289_b056_a056_d056_i056 @atom:289_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:290_b059_a059_d059_i059 @atom:290_b059_a059_d059_i059 0.08 3.5
+ pair_coeff @atom:291_b056_a056_d056_i056 @atom:291_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:292_b060_a060_d060_i060 @atom:292_b060_a060_d060_i060 0.08 3.5
+ pair_coeff @atom:293_b060_a060_d060_i060 @atom:293_b060_a060_d060_i060 0.08 3.5
+ pair_coeff @atom:294_b048_a048_d048_i048 @atom:294_b048_a048_d048_i048 0.08 3.5
+ pair_coeff @atom:295_b061_a061_d061_i061 @atom:295_b061_a061_d061_i061 0.17 3.25
+ pair_coeff @atom:296_b062_a062_d062_i062 @atom:296_b062_a062_d062_i062 0.08 3.5
+ pair_coeff @atom:297_b057_a057_d057_i057 @atom:297_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:298_b063_a063_d063_i063 @atom:298_b063_a063_d063_i063 0.05 2.5
+ pair_coeff @atom:299_b055_a055_d055_i055 @atom:299_b055_a055_d055_i055 0.17 3.25
+ pair_coeff @atom:300_b045_a045_d045_i045 @atom:300_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:301_b045_a045_d045_i045 @atom:301_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:302_b063_a063_d063_i063 @atom:302_b063_a063_d063_i063 0.05 2.5
+ pair_coeff @atom:303_b045_a045_d045_i045 @atom:303_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:304_b057_a057_d057_i057 @atom:304_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:305_b048_a048_d048_i048 @atom:305_b048_a048_d048_i048 0.08 3.5
+ pair_coeff @atom:306_b056_a056_d056_i056 @atom:306_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:307_b060_a060_d060_i060 @atom:307_b060_a060_d060_i060 0.08 3.5
+ pair_coeff @atom:308_b060_a060_d060_i060 @atom:308_b060_a060_d060_i060 0.08 3.5
+ pair_coeff @atom:309_b003_a003_d003_i003 @atom:309_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:310_b045_a045_d045_i045 @atom:310_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:311_b055_a055_d055_i055 @atom:311_b055_a055_d055_i055 0.17 3.25
+ pair_coeff @atom:312_b045_a045_d045_i045 @atom:312_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:313_b004_a004_d004_i004 @atom:313_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:314_b013_a013_d013_i013 @atom:314_b013_a013_d013_i013 0.08 3.5
+ pair_coeff @atom:315_b046_a046_d046_i046 @atom:315_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:316_b013_a013_d013_i013 @atom:316_b013_a013_d013_i013 0.08 3.5
+ pair_coeff @atom:317_b046_a046_d046_i046 @atom:317_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:318_b013_a013_d013_i013 @atom:318_b013_a013_d013_i013 0.08 3.5
+ pair_coeff @atom:319_b046_a046_d046_i046 @atom:319_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:320_b057_a057_d057_i057 @atom:320_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:321_b003_a003_d003_i003 @atom:321_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:322_b057_a057_d057_i057 @atom:322_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:323_b048_a048_d048_i048 @atom:323_b048_a048_d048_i048 0.08 3.5
+ pair_coeff @atom:324_b047_a047_d047_i047 @atom:324_b047_a047_d047_i047 0.08 3.5
+ pair_coeff @atom:325_b047_a047_d047_i047 @atom:325_b047_a047_d047_i047 0.08 3.5
+ pair_coeff @atom:326_b045_a045_d045_i045 @atom:326_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:327_b004_a004_d004_i004 @atom:327_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:328_b045_a045_d045_i045 @atom:328_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:329_b055_a055_d055_i055 @atom:329_b055_a055_d055_i055 0.17 3.25
+ pair_coeff @atom:330_b045_a045_d045_i045 @atom:330_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:331_b045_a045_d045_i045 @atom:331_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:332_b049_a049_d049_i049 @atom:332_b049_a049_d049_i049 0.05 2.5
+ pair_coeff @atom:333_b058_a058_d058_i058 @atom:333_b058_a058_d058_i058 0.05 2.5
+ pair_coeff @atom:334_b013_a013_d013_i013 @atom:334_b013_a013_d013_i013 0.08 3.5
+ pair_coeff @atom:335_b046_a046_d046_i046 @atom:335_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:336_b064_a064_d064_i064 @atom:336_b064_a064_d064_i064 0.2 3.74
+ pair_coeff @atom:337_b052_a052_d052_i052 @atom:337_b052_a052_d052_i052 0.21 2.96
+ pair_coeff @atom:338_b020_a020_d020_i020 @atom:338_b020_a020_d020_i020 0.17 3.0
+ pair_coeff @atom:339_b013_a013_d013_i013 @atom:339_b013_a013_d013_i013 0.066 3.55
+ pair_coeff @atom:340_b047_a047_d047_i047 @atom:340_b047_a047_d047_i047 0.08 3.5
+ pair_coeff @atom:341_b021_a021_d021_i021 @atom:341_b021_a021_d021_i021 0.3 3.4
+ pair_coeff @atom:342_b047_a047_d047_i047 @atom:342_b047_a047_d047_i047 0.076 3.55
+ pair_coeff @atom:343_b001_a001_d001_i001 @atom:343_b001_a001_d001_i001 0.71 3.05
+ pair_coeff @atom:344_b021_a021_d021_i021 @atom:344_b021_a021_d021_i021 0.71 4.02
+ pair_coeff @atom:345_b065_a065_d065_i065 @atom:345_b065_a065_d065_i065 0.71 4.28
+ pair_coeff @atom:346_b066_a066_d066_i066 @atom:346_b066_a066_d066_i066 0.71 4.81
+ pair_coeff @atom:347_b067_a067_d067_i067 @atom:347_b067_a067_d067_i067 0.0005 5.34
+ pair_coeff @atom:348_b068_a068_d068_i068 @atom:348_b068_a068_d068_i068 0.0005 2.87
+ pair_coeff @atom:349_b069_a069_d069_i069 @atom:349_b069_a069_d069_i069 0.0005 4.07
+ pair_coeff @atom:350_b070_a070_d070_i070 @atom:350_b070_a070_d070_i070 0.0005 5.17
+ pair_coeff @atom:351_b071_a071_d071_i071 @atom:351_b071_a071_d071_i071 0.0005 5.6
+ pair_coeff @atom:352_b072_a072_d072_i072 @atom:352_b072_a072_d072_i072 0.0005 6.2
+ pair_coeff @atom:353_b073_a073_d073_i073 @atom:353_b073_a073_d073_i073 0.875044 1.644471
+ pair_coeff @atom:354_b074_a074_d074_i074 @atom:354_b074_a074_d074_i074 0.449657 2.412031
+ pair_coeff @atom:355_b075_a075_d075_i075 @atom:355_b075_a075_d075_i075 0.118226 3.102688
+ pair_coeff @atom:356_b076_a076_d076_i076 @atom:356_b076_a076_d076_i076 0.047096 3.81661
+ pair_coeff @atom:357_b006_a006_d006_i006 @atom:357_b006_a006_d006_i006 0.3 4.2
+ pair_coeff @atom:358_b046_a046_d046_i046 @atom:358_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:359_b015_a015_d015_i015 @atom:359_b015_a015_d015_i015 0.5 4.25
+ pair_coeff @atom:360_b006_a006_d006_i006 @atom:360_b006_a006_d006_i006 0.3 4.2
+ pair_coeff @atom:361_b046_a046_d046_i046 @atom:361_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:362_b005_a005_d005_i005 @atom:362_b005_a005_d005_i005 0.25 3.15
+ pair_coeff @atom:363_b013_a013_d013_i013 @atom:363_b013_a013_d013_i013 0.3 4.2
+ pair_coeff @atom:364_b046_a046_d046_i046 @atom:364_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:365_b019_a019_d019_i019 @atom:365_b019_a019_d019_i019 0.15 3.65
+ pair_coeff @atom:366_b018_a018_d018_i018 @atom:366_b018_a018_d018_i018 0.25 3.4
+ pair_coeff @atom:367_b006_a006_d006_i006 @atom:367_b006_a006_d006_i006 0.3 4.2
+ pair_coeff @atom:368_b046_a046_d046_i046 @atom:368_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:369_b053_a053_d053_i053 @atom:369_b053_a053_d053_i053 0.25 3.4
+ pair_coeff @atom:370_b045_a045_d045_i045 @atom:370_b045_a045_d045_i045 0.05 2.5
+ pair_coeff @atom:371_b006_a006_d006_i006 @atom:371_b006_a006_d006_i006 0.3 4.2
+ pair_coeff @atom:372_b046_a046_d046_i046 @atom:372_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:373_b013_a013_d013_i013 @atom:373_b013_a013_d013_i013 0.3 4.2
+ pair_coeff @atom:374_b046_a046_d046_i046 @atom:374_b046_a046_d046_i046 0.05 2.5
+ pair_coeff @atom:375_b033_a033_d033_i033 @atom:375_b033_a033_d033_i033 0.0 0.0
+ pair_coeff @atom:376_b005_a005_d005_i005 @atom:376_b005_a005_d005_i005 0.25 3.2
+ pair_coeff @atom:377_b007_a007_d007_i007 @atom:377_b007_a007_d007_i007 0.0 0.0
+ pair_coeff @atom:378_b077_a077_d077_i077 @atom:378_b077_a077_d077_i077 0.4 2.81524
+ pair_coeff @atom:379_b078_a078_d078_i078 @atom:379_b078_a078_d078_i078 0.2 3.11815
+ pair_coeff @atom:380_b020_a020_d020_i020 @atom:380_b020_a020_d020_i020 0.14 2.9
+ pair_coeff @atom:381_b064_a064_d064_i064 @atom:381_b064_a064_d064_i064 0.2 3.74
+ pair_coeff @atom:382_b052_a052_d052_i052 @atom:382_b052_a052_d052_i052 0.2 3.15
+ pair_coeff @atom:383_b020_a020_d020_i020 @atom:383_b020_a020_d020_i020 0.14 2.9
+ pair_coeff @atom:384_b013_a013_d013_i013 @atom:384_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:385_b046_a046_d046_i046 @atom:385_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:386_b064_a064_d064_i064 @atom:386_b064_a064_d064_i064 0.2 3.74
+ pair_coeff @atom:387_b052_a052_d052_i052 @atom:387_b052_a052_d052_i052 0.2 3.15
+ pair_coeff @atom:388_b020_a020_d020_i020 @atom:388_b020_a020_d020_i020 0.14 2.9
+ pair_coeff @atom:389_b013_a013_d013_i013 @atom:389_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:390_b046_a046_d046_i046 @atom:390_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:391_b064_a064_d064_i064 @atom:391_b064_a064_d064_i064 0.2 3.74
+ pair_coeff @atom:392_b052_a052_d052_i052 @atom:392_b052_a052_d052_i052 0.2 3.15
+ pair_coeff @atom:393_b020_a020_d020_i020 @atom:393_b020_a020_d020_i020 0.14 2.9
+ pair_coeff @atom:394_b013_a013_d013_i013 @atom:394_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:395_b046_a046_d046_i046 @atom:395_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:396_b013_a013_d013_i013 @atom:396_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:397_b046_a046_d046_i046 @atom:397_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:398_b048_a048_d048_i048 @atom:398_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:399_b013_a013_d013_i013 @atom:399_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:400_b046_a046_d046_i046 @atom:400_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:401_b048_a048_d048_i048 @atom:401_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:402_b013_a013_d013_i013 @atom:402_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:403_b046_a046_d046_i046 @atom:403_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:404_b048_a048_d048_i048 @atom:404_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:405_b013_a013_d013_i013 @atom:405_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:406_b003_a003_d003_i003 @atom:406_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:407_b004_a004_d004_i004 @atom:407_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:408_b020_a020_d020_i020 @atom:408_b020_a020_d020_i020 0.17 3.0
+ pair_coeff @atom:409_b013_a013_d013_i013 @atom:409_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:410_b046_a046_d046_i046 @atom:410_b046_a046_d046_i046 0.015 2.42
+ pair_coeff @atom:411_b003_a003_d003_i003 @atom:411_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:412_b003_a003_d003_i003 @atom:412_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:413_b048_a048_d048_i048 @atom:413_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:414_b020_a020_d020_i020 @atom:414_b020_a020_d020_i020 0.17 3.0
+ pair_coeff @atom:415_b079_a079_d079_i079 @atom:415_b079_a079_d079_i079 0.25 3.55
+ pair_coeff @atom:416_b023_a023_d023_i023 @atom:416_b023_a023_d023_i023 0.17 2.96
+ pair_coeff @atom:417_b013_a013_d013_i013 @atom:417_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:418_b046_a046_d046_i046 @atom:418_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:419_b024_a024_d024_i024 @atom:419_b024_a024_d024_i024 0.17 3.25
+ pair_coeff @atom:420_b045_a045_d045_i045 @atom:420_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:421_b024_a024_d024_i024 @atom:421_b024_a024_d024_i024 0.17 3.25
+ pair_coeff @atom:422_b045_a045_d045_i045 @atom:422_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:423_b013_a013_d013_i013 @atom:423_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:424_b046_a046_d046_i046 @atom:424_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:425_b013_a013_d013_i013 @atom:425_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:426_b046_a046_d046_i046 @atom:426_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:427_b013_a013_d013_i013 @atom:427_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:428_b046_a046_d046_i046 @atom:428_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:429_b048_a048_d048_i048 @atom:429_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:430_b048_a048_d048_i048 @atom:430_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:431_b013_a013_d013_i013 @atom:431_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:432_b013_a013_d013_i013 @atom:432_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:433_b013_a013_d013_i013 @atom:433_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:434_b079_a079_d079_i079 @atom:434_b079_a079_d079_i079 0.25 3.55
+ pair_coeff @atom:435_b023_a023_d023_i023 @atom:435_b023_a023_d023_i023 0.17 2.96
+ pair_coeff @atom:436_b022_a022_d022_i022 @atom:436_b022_a022_d022_i022 0.395 3.56
+ pair_coeff @atom:437_b022_a022_d022_i022 @atom:437_b022_a022_d022_i022 0.395 3.56
+ pair_coeff @atom:438_b023_a023_d023_i023 @atom:438_b023_a023_d023_i023 0.28 2.93
+ pair_coeff @atom:439_b013_a013_d013_i013 @atom:439_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:440_b013_a013_d013_i013 @atom:440_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:441_b080_a080_d080_i080 @atom:441_b080_a080_d080_i080 0.07 3.55
+ pair_coeff @atom:442_b060_a060_d060_i060 @atom:442_b060_a060_d060_i060 0.07 3.55
+ pair_coeff @atom:443_b081_a081_d081_i081 @atom:443_b081_a081_d081_i081 0.07 3.55
+ pair_coeff @atom:444_b057_a057_d057_i057 @atom:444_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:445_b045_a045_d045_i045 @atom:445_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:446_b013_a013_d013_i013 @atom:446_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:447_b082_a082_d082_i082 @atom:447_b082_a082_d082_i082 0.07 3.55
+ pair_coeff @atom:448_b083_a083_d083_i083 @atom:448_b083_a083_d083_i083 0.07 3.55
+ pair_coeff @atom:449_b084_a084_d084_i084 @atom:449_b084_a084_d084_i084 0.07 3.55
+ pair_coeff @atom:450_b082_a082_d082_i082 @atom:450_b082_a082_d082_i082 0.07 3.55
+ pair_coeff @atom:451_b085_a085_d085_i085 @atom:451_b085_a085_d085_i085 0.07 3.55
+ pair_coeff @atom:452_b061_a061_d061_i061 @atom:452_b061_a061_d061_i061 0.17 3.25
+ pair_coeff @atom:453_b057_a057_d057_i057 @atom:453_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:454_b045_a045_d045_i045 @atom:454_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:455_b084_a084_d084_i084 @atom:455_b084_a084_d084_i084 0.07 3.55
+ pair_coeff @atom:456_b013_a013_d013_i013 @atom:456_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:457_b013_a013_d013_i013 @atom:457_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:458_b047_a047_d047_i047 @atom:458_b047_a047_d047_i047 0.076 3.55
+ pair_coeff @atom:459_b047_a047_d047_i047 @atom:459_b047_a047_d047_i047 0.076 3.55
+ pair_coeff @atom:460_b086_a086_d086_i086 @atom:460_b086_a086_d086_i086 0.07 3.55
+ pair_coeff @atom:461_b056_a056_d056_i056 @atom:461_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:462_b048_a048_d048_i048 @atom:462_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:463_b048_a048_d048_i048 @atom:463_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:464_b048_a048_d048_i048 @atom:464_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:465_b049_a049_d049_i049 @atom:465_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:466_b049_a049_d049_i049 @atom:466_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:467_b049_a049_d049_i049 @atom:467_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:468_b056_a056_d056_i056 @atom:468_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:469_b048_a048_d048_i048 @atom:469_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:470_b049_a049_d049_i049 @atom:470_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:471_b056_a056_d056_i056 @atom:471_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:472_b059_a059_d059_i059 @atom:472_b059_a059_d059_i059 0.07 3.55
+ pair_coeff @atom:473_b048_a048_d048_i048 @atom:473_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:474_b048_a048_d048_i048 @atom:474_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:475_b049_a049_d049_i049 @atom:475_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:476_b049_a049_d049_i049 @atom:476_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:477_b049_a049_d049_i049 @atom:477_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:478_b056_a056_d056_i056 @atom:478_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:479_b048_a048_d048_i048 @atom:479_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:480_b048_a048_d048_i048 @atom:480_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:481_b049_a049_d049_i049 @atom:481_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:482_b049_a049_d049_i049 @atom:482_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:483_b057_a057_d057_i057 @atom:483_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:484_b084_a084_d084_i084 @atom:484_b084_a084_d084_i084 0.07 3.55
+ pair_coeff @atom:485_b087_a087_d087_i087 @atom:485_b087_a087_d087_i087 0.07 3.55
+ pair_coeff @atom:486_b045_a045_d045_i045 @atom:486_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:487_b049_a049_d049_i049 @atom:487_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:488_b049_a049_d049_i049 @atom:488_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:489_b057_a057_d057_i057 @atom:489_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:490_b061_a061_d061_i061 @atom:490_b061_a061_d061_i061 0.17 3.25
+ pair_coeff @atom:491_b088_a088_d088_i088 @atom:491_b088_a088_d088_i088 0.07 3.55
+ pair_coeff @atom:492_b087_a087_d087_i087 @atom:492_b087_a087_d087_i087 0.07 3.55
+ pair_coeff @atom:493_b084_a084_d084_i084 @atom:493_b084_a084_d084_i084 0.07 3.55
+ pair_coeff @atom:494_b045_a045_d045_i045 @atom:494_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:495_b049_a049_d049_i049 @atom:495_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:496_b049_a049_d049_i049 @atom:496_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:497_b049_a049_d049_i049 @atom:497_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:498_b057_a057_d057_i057 @atom:498_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:499_b082_a082_d082_i082 @atom:499_b082_a082_d082_i082 0.07 3.55
+ pair_coeff @atom:500_b061_a061_d061_i061 @atom:500_b061_a061_d061_i061 0.17 3.25
+ pair_coeff @atom:501_b083_a083_d083_i083 @atom:501_b083_a083_d083_i083 0.07 3.55
+ pair_coeff @atom:502_b084_a084_d084_i084 @atom:502_b084_a084_d084_i084 0.07 3.55
+ pair_coeff @atom:503_b045_a045_d045_i045 @atom:503_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:504_b049_a049_d049_i049 @atom:504_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:505_b049_a049_d049_i049 @atom:505_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:506_b049_a049_d049_i049 @atom:506_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:507_b020_a020_d020_i020 @atom:507_b020_a020_d020_i020 0.14 2.9
+ pair_coeff @atom:508_b084_a084_d084_i084 @atom:508_b084_a084_d084_i084 0.07 3.55
+ pair_coeff @atom:509_b087_a087_d087_i087 @atom:509_b087_a087_d087_i087 0.076 3.55
+ pair_coeff @atom:510_b049_a049_d049_i049 @atom:510_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:511_b049_a049_d049_i049 @atom:511_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:512_b020_a020_d020_i020 @atom:512_b020_a020_d020_i020 0.14 2.9
+ pair_coeff @atom:513_b082_a082_d082_i082 @atom:513_b082_a082_d082_i082 0.07 3.55
+ pair_coeff @atom:514_b061_a061_d061_i061 @atom:514_b061_a061_d061_i061 0.17 3.25
+ pair_coeff @atom:515_b083_a083_d083_i083 @atom:515_b083_a083_d083_i083 0.07 3.55
+ pair_coeff @atom:516_b084_a084_d084_i084 @atom:516_b084_a084_d084_i084 0.07 3.55
+ pair_coeff @atom:517_b049_a049_d049_i049 @atom:517_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:518_b049_a049_d049_i049 @atom:518_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:519_b049_a049_d049_i049 @atom:519_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:520_b020_a020_d020_i020 @atom:520_b020_a020_d020_i020 0.14 2.9
+ pair_coeff @atom:521_b061_a061_d061_i061 @atom:521_b061_a061_d061_i061 0.17 3.25
+ pair_coeff @atom:522_b088_a088_d088_i088 @atom:522_b088_a088_d088_i088 0.07 3.55
+ pair_coeff @atom:523_b087_a087_d087_i087 @atom:523_b087_a087_d087_i087 0.07 3.55
+ pair_coeff @atom:524_b084_a084_d084_i084 @atom:524_b084_a084_d084_i084 0.07 3.55
+ pair_coeff @atom:525_b049_a049_d049_i049 @atom:525_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:526_b049_a049_d049_i049 @atom:526_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:527_b049_a049_d049_i049 @atom:527_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:528_b057_a057_d057_i057 @atom:528_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:529_b084_a084_d084_i084 @atom:529_b084_a084_d084_i084 0.07 3.55
+ pair_coeff @atom:530_b087_a087_d087_i087 @atom:530_b087_a087_d087_i087 0.07 3.55
+ pair_coeff @atom:531_b048_a048_d048_i048 @atom:531_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:532_b048_a048_d048_i048 @atom:532_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:533_b048_a048_d048_i048 @atom:533_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:534_b048_a048_d048_i048 @atom:534_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:535_b081_a081_d081_i081 @atom:535_b081_a081_d081_i081 0.07 3.55
+ pair_coeff @atom:536_b060_a060_d060_i060 @atom:536_b060_a060_d060_i060 0.07 3.55
+ pair_coeff @atom:537_b045_a045_d045_i045 @atom:537_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:538_b049_a049_d049_i049 @atom:538_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:539_b049_a049_d049_i049 @atom:539_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:540_b049_a049_d049_i049 @atom:540_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:541_b049_a049_d049_i049 @atom:541_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:542_b049_a049_d049_i049 @atom:542_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:543_b049_a049_d049_i049 @atom:543_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:544_b056_a056_d056_i056 @atom:544_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:545_b048_a048_d048_i048 @atom:545_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:546_b048_a048_d048_i048 @atom:546_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:547_b048_a048_d048_i048 @atom:547_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:548_b048_a048_d048_i048 @atom:548_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:549_b048_a048_d048_i048 @atom:549_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:550_b048_a048_d048_i048 @atom:550_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:551_b048_a048_d048_i048 @atom:551_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:552_b048_a048_d048_i048 @atom:552_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:553_b048_a048_d048_i048 @atom:553_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:554_b049_a049_d049_i049 @atom:554_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:555_b049_a049_d049_i049 @atom:555_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:556_b049_a049_d049_i049 @atom:556_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:557_b049_a049_d049_i049 @atom:557_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:558_b049_a049_d049_i049 @atom:558_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:559_b049_a049_d049_i049 @atom:559_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:560_b049_a049_d049_i049 @atom:560_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:561_b056_a056_d056_i056 @atom:561_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:562_b059_a059_d059_i059 @atom:562_b059_a059_d059_i059 0.07 3.55
+ pair_coeff @atom:563_b056_a056_d056_i056 @atom:563_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:564_b060_a060_d060_i060 @atom:564_b060_a060_d060_i060 0.07 3.55
+ pair_coeff @atom:565_b060_a060_d060_i060 @atom:565_b060_a060_d060_i060 0.07 3.55
+ pair_coeff @atom:566_b048_a048_d048_i048 @atom:566_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:567_b061_a061_d061_i061 @atom:567_b061_a061_d061_i061 0.17 3.25
+ pair_coeff @atom:568_b062_a062_d062_i062 @atom:568_b062_a062_d062_i062 0.07 3.55
+ pair_coeff @atom:569_b057_a057_d057_i057 @atom:569_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:570_b049_a049_d049_i049 @atom:570_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:571_b049_a049_d049_i049 @atom:571_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:572_b049_a049_d049_i049 @atom:572_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:573_b045_a045_d045_i045 @atom:573_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:574_b016_a016_d016_i016 @atom:574_b016_a016_d016_i016 0.25 3.55
+ pair_coeff @atom:575_b082_a082_d082_i082 @atom:575_b082_a082_d082_i082 0.07 3.55
+ pair_coeff @atom:576_b061_a061_d061_i061 @atom:576_b061_a061_d061_i061 0.17 3.25
+ pair_coeff @atom:577_b083_a083_d083_i083 @atom:577_b083_a083_d083_i083 0.07 3.55
+ pair_coeff @atom:578_b084_a084_d084_i084 @atom:578_b084_a084_d084_i084 0.07 3.55
+ pair_coeff @atom:579_b049_a049_d049_i049 @atom:579_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:580_b049_a049_d049_i049 @atom:580_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:581_b049_a049_d049_i049 @atom:581_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:582_b056_a056_d056_i056 @atom:582_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:583_b059_a059_d059_i059 @atom:583_b059_a059_d059_i059 0.07 3.55
+ pair_coeff @atom:584_b049_a049_d049_i049 @atom:584_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:585_b048_a048_d048_i048 @atom:585_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:586_b013_a013_d013_i013 @atom:586_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:587_b056_a056_d056_i056 @atom:587_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:588_b048_a048_d048_i048 @atom:588_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:589_b048_a048_d048_i048 @atom:589_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:590_b048_a048_d048_i048 @atom:590_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:591_b048_a048_d048_i048 @atom:591_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:592_b048_a048_d048_i048 @atom:592_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:593_b048_a048_d048_i048 @atom:593_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:594_b049_a049_d049_i049 @atom:594_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:595_b049_a049_d049_i049 @atom:595_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:596_b049_a049_d049_i049 @atom:596_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:597_b049_a049_d049_i049 @atom:597_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:598_b057_a057_d057_i057 @atom:598_b057_a057_d057_i057 0.17 3.25
+ pair_coeff @atom:599_b082_a082_d082_i082 @atom:599_b082_a082_d082_i082 0.07 3.55
+ pair_coeff @atom:600_b061_a061_d061_i061 @atom:600_b061_a061_d061_i061 0.17 3.25
+ pair_coeff @atom:601_b083_a083_d083_i083 @atom:601_b083_a083_d083_i083 0.07 3.55
+ pair_coeff @atom:602_b084_a084_d084_i084 @atom:602_b084_a084_d084_i084 0.07 3.55
+ pair_coeff @atom:603_b013_a013_d013_i013 @atom:603_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:604_b049_a049_d049_i049 @atom:604_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:605_b049_a049_d049_i049 @atom:605_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:606_b049_a049_d049_i049 @atom:606_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:607_b046_a046_d046_i046 @atom:607_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:608_b013_a013_d013_i013 @atom:608_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:609_b013_a013_d013_i013 @atom:609_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:610_b013_a013_d013_i013 @atom:610_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:611_b013_a013_d013_i013 @atom:611_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:612_b013_a013_d013_i013 @atom:612_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:613_b013_a013_d013_i013 @atom:613_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:614_b013_a013_d013_i013 @atom:614_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:615_b013_a013_d013_i013 @atom:615_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:616_b013_a013_d013_i013 @atom:616_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:617_b013_a013_d013_i013 @atom:617_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:618_b013_a013_d013_i013 @atom:618_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:619_b013_a013_d013_i013 @atom:619_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:620_b013_a013_d013_i013 @atom:620_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:621_b013_a013_d013_i013 @atom:621_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:622_b013_a013_d013_i013 @atom:622_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:623_b015_a015_d015_i015 @atom:623_b015_a015_d015_i015 0.25 3.55
+ pair_coeff @atom:624_b017_a017_d017_i017 @atom:624_b017_a017_d017_i017 0.0 0.0
+ pair_coeff @atom:625_b048_a048_d048_i048 @atom:625_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:626_b089_a089_d089_i089 @atom:626_b089_a089_d089_i089 0.105 3.75
+ pair_coeff @atom:627_b090_a090_d090_i090 @atom:627_b090_a090_d090_i090 0.17 3.25
+ pair_coeff @atom:628_b091_a091_d091_i091 @atom:628_b091_a091_d091_i091 0.066 3.5
+ pair_coeff @atom:629_b091_a091_d091_i091 @atom:629_b091_a091_d091_i091 0.066 3.5
+ pair_coeff @atom:630_b013_a013_d013_i013 @atom:630_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:631_b086_a086_d086_i086 @atom:631_b086_a086_d086_i086 0.07 3.55
+ pair_coeff @atom:632_b086_a086_d086_i086 @atom:632_b086_a086_d086_i086 0.07 3.55
+ pair_coeff @atom:633_b086_a086_d086_i086 @atom:633_b086_a086_d086_i086 0.07 3.55
+ pair_coeff @atom:634_b086_a086_d086_i086 @atom:634_b086_a086_d086_i086 0.07 3.55
+ pair_coeff @atom:635_b086_a086_d086_i086 @atom:635_b086_a086_d086_i086 0.07 3.55
+ pair_coeff @atom:636_b086_a086_d086_i086 @atom:636_b086_a086_d086_i086 0.07 3.55
+ pair_coeff @atom:637_b016_a016_d016_i016 @atom:637_b016_a016_d016_i016 0.25 3.55
+ pair_coeff @atom:638_b092_a092_d092_i092 @atom:638_b092_a092_d092_i092 0.054 3.473
+ pair_coeff @atom:639_b093_a093_d093_i093 @atom:639_b093_a093_d093_i093 0.05 3.3
+ pair_coeff @atom:640_b094_a094_d094_i094 @atom:640_b094_a094_d094_i094 0.05 3.3
+ pair_coeff @atom:641_b095_a095_d095_i095 @atom:641_b095_a095_d095_i095 0.076 3.55
+ pair_coeff @atom:642_b013_a013_d013_i013 @atom:642_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:643_b046_a046_d046_i046 @atom:643_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:644_b096_a096_d096_i096 @atom:644_b096_a096_d096_i096 0.06 3.75
+ pair_coeff @atom:645_b097_a097_d097_i097 @atom:645_b097_a097_d097_i097 0.054 3.473
+ pair_coeff @atom:646_b098_a098_d098_i098 @atom:646_b098_a098_d098_i098 0.05 3.3
+ pair_coeff @atom:647_b099_a099_d099_i099 @atom:647_b099_a099_d099_i099 0.05 3.3
+ pair_coeff @atom:648_b100_a100_d100_i100 @atom:648_b100_a100_d100_i100 0.04 2.95
+ pair_coeff @atom:649_b047_a047_d047_i047 @atom:649_b047_a047_d047_i047 0.076 3.55
+ pair_coeff @atom:650_b021_a021_d021_i021 @atom:650_b021_a021_d021_i021 0.3 3.4
+ pair_coeff @atom:651_b046_a046_d046_i046 @atom:651_b046_a046_d046_i046 0.03 2.42
+ pair_coeff @atom:652_b091_a091_d091_i091 @atom:652_b091_a091_d091_i091 0.066 3.5
+ pair_coeff @atom:653_b091_a091_d091_i091 @atom:653_b091_a091_d091_i091 0.066 3.5
+ pair_coeff @atom:654_b091_a091_d091_i091 @atom:654_b091_a091_d091_i091 0.066 3.5
+ pair_coeff @atom:655_b048_a048_d048_i048 @atom:655_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:656_b049_a049_d049_i049 @atom:656_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:657_b048_a048_d048_i048 @atom:657_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:658_b049_a049_d049_i049 @atom:658_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:659_b048_a048_d048_i048 @atom:659_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:660_b001_a001_d001_i001 @atom:660_b001_a001_d001_i001 0.061 2.85
+ pair_coeff @atom:661_b048_a048_d048_i048 @atom:661_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:662_b001_a001_d001_i001 @atom:662_b001_a001_d001_i001 0.061 2.85
+ pair_coeff @atom:663_b065_a065_d065_i065 @atom:663_b065_a065_d065_i065 0.47 3.47
+ pair_coeff @atom:664_b002_a002_d002_i002 @atom:664_b002_a002_d002_i002 0.118 3.905
+ pair_coeff @atom:665_b048_a048_d048_i048 @atom:665_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:666_b013_a013_d013_i013 @atom:666_b013_a013_d013_i013 0.062 3.25
+ pair_coeff @atom:667_b001_a001_d001_i001 @atom:667_b001_a001_d001_i001 0.061 2.94
+ pair_coeff @atom:668_b048_a048_d048_i048 @atom:668_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:669_b001_a001_d001_i001 @atom:669_b001_a001_d001_i001 0.061 2.85
+ pair_coeff @atom:670_b048_a048_d048_i048 @atom:670_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:671_b065_a065_d065_i065 @atom:671_b065_a065_d065_i065 0.47 3.47
+ pair_coeff @atom:672_b048_a048_d048_i048 @atom:672_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:673_b066_a066_d066_i066 @atom:673_b066_a066_d066_i066 0.6 3.75
+ pair_coeff @atom:674_b091_a091_d091_i091 @atom:674_b091_a091_d091_i091 0.066 3.5
+ pair_coeff @atom:675_b015_a015_d015_i015 @atom:675_b015_a015_d015_i015 0.25 3.55
+ pair_coeff @atom:676_b048_a048_d048_i048 @atom:676_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:677_b048_a048_d048_i048 @atom:677_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:678_b048_a048_d048_i048 @atom:678_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:679_b048_a048_d048_i048 @atom:679_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:680_b048_a048_d048_i048 @atom:680_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:681_b049_a049_d049_i049 @atom:681_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:682_b049_a049_d049_i049 @atom:682_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:683_b048_a048_d048_i048 @atom:683_b048_a048_d048_i048 0.05 3.55
+ pair_coeff @atom:684_b055_a055_d055_i055 @atom:684_b055_a055_d055_i055 0.17 3.25
+ pair_coeff @atom:685_b045_a045_d045_i045 @atom:685_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:686_b045_a045_d045_i045 @atom:686_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:687_b049_a049_d049_i049 @atom:687_b049_a049_d049_i049 0.03 2.42
+ pair_coeff @atom:688_b013_a013_d013_i013 @atom:688_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:689_b013_a013_d013_i013 @atom:689_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:690_b101_a101_d101_i101 @atom:690_b101_a101_d101_i101 0.17 3.25
+ pair_coeff @atom:691_b056_a056_d056_i056 @atom:691_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:692_b101_a101_d101_i101 @atom:692_b101_a101_d101_i101 0.17 3.25
+ pair_coeff @atom:693_b048_a048_d048_i048 @atom:693_b048_a048_d048_i048 0.05 3.55
+ pair_coeff @atom:694_b018_a018_d018_i018 @atom:694_b018_a018_d018_i018 0.17 3.2
+ pair_coeff @atom:695_b019_a019_d019_i019 @atom:695_b019_a019_d019_i019 0.066 3.3
+ pair_coeff @atom:696_b013_a013_d013_i013 @atom:696_b013_a013_d013_i013 0.066 3.3
+ pair_coeff @atom:697_b013_a013_d013_i013 @atom:697_b013_a013_d013_i013 0.066 3.3
+ pair_coeff @atom:698_b013_a013_d013_i013 @atom:698_b013_a013_d013_i013 0.066 3.3
+ pair_coeff @atom:699_b013_a013_d013_i013 @atom:699_b013_a013_d013_i013 0.066 3.3
+ pair_coeff @atom:700_b046_a046_d046_i046 @atom:700_b046_a046_d046_i046 0.015 2.5
+ pair_coeff @atom:701_b102_a102_d102_i102 @atom:701_b102_a102_d102_i102 0.12 3.25
+ pair_coeff @atom:702_b103_a103_d103_i103 @atom:702_b103_a103_d103_i103 0.17 2.96
+ pair_coeff @atom:703_b013_a013_d013_i013 @atom:703_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:704_b046_a046_d046_i046 @atom:704_b046_a046_d046_i046 0.015 2.5
+ pair_coeff @atom:705_b013_a013_d013_i013 @atom:705_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:706_b013_a013_d013_i013 @atom:706_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:707_b013_a013_d013_i013 @atom:707_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:708_b102_a102_d102_i102 @atom:708_b102_a102_d102_i102 0.12 3.25
+ pair_coeff @atom:709_b048_a048_d048_i048 @atom:709_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:710_b013_a013_d013_i013 @atom:710_b013_a013_d013_i013 0.066 3.3
+ pair_coeff @atom:711_b056_a056_d056_i056 @atom:711_b056_a056_d056_i056 0.17 3.25
+ pair_coeff @atom:712_b004_a004_d004_i004 @atom:712_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:713_b003_a003_d003_i003 @atom:713_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:714_b020_a020_d020_i020 @atom:714_b020_a020_d020_i020 0.17 3.0
+ pair_coeff @atom:715_b013_a013_d013_i013 @atom:715_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:716_b013_a013_d013_i013 @atom:716_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:717_b013_a013_d013_i013 @atom:717_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:718_b046_a046_d046_i046 @atom:718_b046_a046_d046_i046 0.015 2.42
+ pair_coeff @atom:719_b046_a046_d046_i046 @atom:719_b046_a046_d046_i046 0.015 2.42
+ pair_coeff @atom:720_b046_a046_d046_i046 @atom:720_b046_a046_d046_i046 0.015 2.42
+ pair_coeff @atom:721_b020_a020_d020_i020 @atom:721_b020_a020_d020_i020 0.14 2.9
+ pair_coeff @atom:722_b104_a104_d104_i104 @atom:722_b104_a104_d104_i104 0.2 3.74
+ pair_coeff @atom:723_b013_a013_d013_i013 @atom:723_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:724_b013_a013_d013_i013 @atom:724_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:725_b046_a046_d046_i046 @atom:725_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:726_b064_a064_d064_i064 @atom:726_b064_a064_d064_i064 0.2 3.74
+ pair_coeff @atom:727_b001_a001_d001_i001 @atom:727_b001_a001_d001_i001 0.061 3.1181
+ pair_coeff @atom:728_b024_a024_d024_i024 @atom:728_b024_a024_d024_i024 0.17 3.15
+ pair_coeff @atom:729_b004_a004_d004_i004 @atom:729_b004_a004_d004_i004 0.21 2.86
+ pair_coeff @atom:730_b044_a044_d044_i044 @atom:730_b044_a044_d044_i044 0.17 3.3
+ pair_coeff @atom:731_b044_a044_d044_i044 @atom:731_b044_a044_d044_i044 0.17 3.3
+ pair_coeff @atom:732_b044_a044_d044_i044 @atom:732_b044_a044_d044_i044 0.17 3.3
+ pair_coeff @atom:733_b013_a013_d013_i013 @atom:733_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:734_b013_a013_d013_i013 @atom:734_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:735_b013_a013_d013_i013 @atom:735_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:736_b013_a013_d013_i013 @atom:736_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:737_b013_a013_d013_i013 @atom:737_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:738_b013_a013_d013_i013 @atom:738_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:739_b045_a045_d045_i045 @atom:739_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:740_b045_a045_d045_i045 @atom:740_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:741_b046_a046_d046_i046 @atom:741_b046_a046_d046_i046 0.015 2.5
+ pair_coeff @atom:742_b013_a013_d013_i013 @atom:742_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:743_b013_a013_d013_i013 @atom:743_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:744_b013_a013_d013_i013 @atom:744_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:745_b013_a013_d013_i013 @atom:745_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:746_b048_a048_d048_i048 @atom:746_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:747_b048_a048_d048_i048 @atom:747_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:748_b048_a048_d048_i048 @atom:748_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:749_b013_a013_d013_i013 @atom:749_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:750_b013_a013_d013_i013 @atom:750_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:751_b013_a013_d013_i013 @atom:751_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:752_b013_a013_d013_i013 @atom:752_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:753_b013_a013_d013_i013 @atom:753_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:754_b013_a013_d013_i013 @atom:754_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:755_b019_a019_d019_i019 @atom:755_b019_a019_d019_i019 0.086 3.3
+ pair_coeff @atom:756_b046_a046_d046_i046 @atom:756_b046_a046_d046_i046 0.015 2.42
+ pair_coeff @atom:757_b019_a019_d019_i019 @atom:757_b019_a019_d019_i019 0.21 3.3
+ pair_coeff @atom:758_b019_a019_d019_i019 @atom:758_b019_a019_d019_i019 0.135 3.3
+ pair_coeff @atom:759_b019_a019_d019_i019 @atom:759_b019_a019_d019_i019 0.1 3.3
+ pair_coeff @atom:760_b046_a046_d046_i046 @atom:760_b046_a046_d046_i046 0.015 2.5
+ pair_coeff @atom:761_b051_a051_d051_i051 @atom:761_b051_a051_d051_i051 0.066 3.5
+ pair_coeff @atom:762_b051_a051_d051_i051 @atom:762_b051_a051_d051_i051 0.066 3.5
+ pair_coeff @atom:763_b051_a051_d051_i051 @atom:763_b051_a051_d051_i051 0.066 3.5
+ pair_coeff @atom:764_b005_a005_d005_i005 @atom:764_b005_a005_d005_i005 0.17 3.12
+ pair_coeff @atom:765_b007_a007_d007_i007 @atom:765_b007_a007_d007_i007 0.0 0.0
+ pair_coeff @atom:766_b105_a105_d105_i105 @atom:766_b105_a105_d105_i105 0.17 3.25
+ pair_coeff @atom:767_b105_a105_d105_i105 @atom:767_b105_a105_d105_i105 0.17 3.25
+ pair_coeff @atom:768_b105_a105_d105_i105 @atom:768_b105_a105_d105_i105 0.17 3.25
+ pair_coeff @atom:769_b019_a019_d019_i019 @atom:769_b019_a019_d019_i019 0.21 3.3
+ pair_coeff @atom:770_b053_a053_d053_i053 @atom:770_b053_a053_d053_i053 0.17 3.25
+ pair_coeff @atom:771_b054_a054_d054_i054 @atom:771_b054_a054_d054_i054 0.0 0.0
+ pair_coeff @atom:772_b013_a013_d013_i013 @atom:772_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:773_b013_a013_d013_i013 @atom:773_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:774_b013_a013_d013_i013 @atom:774_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:775_b013_a013_d013_i013 @atom:775_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:776_b084_a084_d084_i084 @atom:776_b084_a084_d084_i084 0.07 3.55
+ pair_coeff @atom:777_b087_a087_d087_i087 @atom:777_b087_a087_d087_i087 0.076 3.55
+ pair_coeff @atom:778_b086_a086_d086_i086 @atom:778_b086_a086_d086_i086 0.07 3.55
+ pair_coeff @atom:779_b086_a086_d086_i086 @atom:779_b086_a086_d086_i086 0.07 3.55
+ pair_coeff @atom:780_b046_a046_d046_i046 @atom:780_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:781_b013_a013_d013_i013 @atom:781_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:782_b003_a003_d003_i003 @atom:782_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:783_b053_a053_d053_i053 @atom:783_b053_a053_d053_i053 0.17 3.25
+ pair_coeff @atom:784_b052_a052_d052_i052 @atom:784_b052_a052_d052_i052 0.21 2.96
+ pair_coeff @atom:785_b054_a054_d054_i054 @atom:785_b054_a054_d054_i054 0.0 0.0
+ pair_coeff @atom:786_b001_a001_d001_i001 @atom:786_b001_a001_d001_i001 0.061 2.94
+ pair_coeff @atom:787_b013_a013_d013_i013 @atom:787_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:788_b046_a046_d046_i046 @atom:788_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:789_b013_a013_d013_i013 @atom:789_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:790_b013_a013_d013_i013 @atom:790_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:791_b013_a013_d013_i013 @atom:791_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:792_b013_a013_d013_i013 @atom:792_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:793_b013_a013_d013_i013 @atom:793_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:794_b013_a013_d013_i013 @atom:794_b013_a013_d013_i013 0.097 3.5
+ pair_coeff @atom:795_b001_a001_d001_i001 @atom:795_b001_a001_d001_i001 0.053 2.95
+ pair_coeff @atom:796_b013_a013_d013_i013 @atom:796_b013_a013_d013_i013 0.062 3.25
+ pair_coeff @atom:797_b046_a046_d046_i046 @atom:797_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:798_b013_a013_d013_i013 @atom:798_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:799_b013_a013_d013_i013 @atom:799_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:800_b021_a021_d021_i021 @atom:800_b021_a021_d021_i021 0.3 3.4
+ pair_coeff @atom:801_b013_a013_d013_i013 @atom:801_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:802_b046_a046_d046_i046 @atom:802_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:803_b013_a013_d013_i013 @atom:803_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:804_b013_a013_d013_i013 @atom:804_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:805_b065_a065_d065_i065 @atom:805_b065_a065_d065_i065 0.47 3.47
+ pair_coeff @atom:806_b013_a013_d013_i013 @atom:806_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:807_b046_a046_d046_i046 @atom:807_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:808_b013_a013_d013_i013 @atom:808_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:809_b013_a013_d013_i013 @atom:809_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:810_b001_a001_d001_i001 @atom:810_b001_a001_d001_i001 0.061 2.94
+ pair_coeff @atom:811_b021_a021_d021_i021 @atom:811_b021_a021_d021_i021 0.3 3.4
+ pair_coeff @atom:812_b065_a065_d065_i065 @atom:812_b065_a065_d065_i065 0.47 3.47
+ pair_coeff @atom:813_b048_a048_d048_i048 @atom:813_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:814_b020_a020_d020_i020 @atom:814_b020_a020_d020_i020 0.14 2.9
+ pair_coeff @atom:815_b013_a013_d013_i013 @atom:815_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:816_b001_a001_d001_i001 @atom:816_b001_a001_d001_i001 0.06 2.9
+ pair_coeff @atom:817_b024_a024_d024_i024 @atom:817_b024_a024_d024_i024 0.17 3.25
+ pair_coeff @atom:818_b048_a048_d048_i048 @atom:818_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:819_b013_a013_d013_i013 @atom:819_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:820_b003_a003_d003_i003 @atom:820_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:821_b003_a003_d003_i003 @atom:821_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:822_b004_a004_d004_i004 @atom:822_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:823_b024_a024_d024_i024 @atom:823_b024_a024_d024_i024 0.17 3.25
+ pair_coeff @atom:824_b045_a045_d045_i045 @atom:824_b045_a045_d045_i045 0.0 0.0
+ pair_coeff @atom:825_b005_a005_d005_i005 @atom:825_b005_a005_d005_i005 0.17 3.12
+ pair_coeff @atom:826_b007_a007_d007_i007 @atom:826_b007_a007_d007_i007 0.0 0.0
+ pair_coeff @atom:827_b013_a013_d013_i013 @atom:827_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:828_b013_a013_d013_i013 @atom:828_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:829_b086_a086_d086_i086 @atom:829_b086_a086_d086_i086 0.07 3.55
+ pair_coeff @atom:830_b086_a086_d086_i086 @atom:830_b086_a086_d086_i086 0.07 3.55
+ pair_coeff @atom:831_b086_a086_d086_i086 @atom:831_b086_a086_d086_i086 0.07 3.55
+ pair_coeff @atom:832_b086_a086_d086_i086 @atom:832_b086_a086_d086_i086 0.07 3.55
+ pair_coeff @atom:833_b048_a048_d048_i048 @atom:833_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:834_b106_a106_d106_i106 @atom:834_b106_a106_d106_i106 0.0125 1.96
+ pair_coeff @atom:835_b013_a013_d013_i013 @atom:835_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:836_b013_a013_d013_i013 @atom:836_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:837_b013_a013_d013_i013 @atom:837_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:838_b066_a066_d066_i066 @atom:838_b066_a066_d066_i066 0.6 3.75
+ pair_coeff @atom:839_b046_a046_d046_i046 @atom:839_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:840_b024_a024_d024_i024 @atom:840_b024_a024_d024_i024 0.17 3.25
+ pair_coeff @atom:841_b048_a048_d048_i048 @atom:841_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:842_b048_a048_d048_i048 @atom:842_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:843_b024_a024_d024_i024 @atom:843_b024_a024_d024_i024 0.17 3.25
+ pair_coeff @atom:844_b048_a048_d048_i048 @atom:844_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:845_b003_a003_d003_i003 @atom:845_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:846_b004_a004_d004_i004 @atom:846_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:847_b107_a107_d107_i107 @atom:847_b107_a107_d107_i107 0.17 3.25
+ pair_coeff @atom:848_b013_a013_d013_i013 @atom:848_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:849_b013_a013_d013_i013 @atom:849_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:850_b013_a013_d013_i013 @atom:850_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:851_b013_a013_d013_i013 @atom:851_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:852_b046_a046_d046_i046 @atom:852_b046_a046_d046_i046 0.015 2.42
+ pair_coeff @atom:853_b003_a003_d003_i003 @atom:853_b003_a003_d003_i003 0.105 3.75
+ pair_coeff @atom:854_b004_a004_d004_i004 @atom:854_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:855_b046_a046_d046_i046 @atom:855_b046_a046_d046_i046 0.015 2.42
+ pair_coeff @atom:856_b013_a013_d013_i013 @atom:856_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:857_b013_a013_d013_i013 @atom:857_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:858_b013_a013_d013_i013 @atom:858_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:859_b013_a013_d013_i013 @atom:859_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:860_b013_a013_d013_i013 @atom:860_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:861_b013_a013_d013_i013 @atom:861_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:862_b013_a013_d013_i013 @atom:862_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:863_b013_a013_d013_i013 @atom:863_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:864_b013_a013_d013_i013 @atom:864_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:865_b013_a013_d013_i013 @atom:865_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:866_b108_a108_d108_i108 @atom:866_b108_a108_d108_i108 0.1 4.0
+ pair_coeff @atom:867_b108_a108_d108_i108 @atom:867_b108_a108_d108_i108 0.1 4.0
+ pair_coeff @atom:868_b108_a108_d108_i108 @atom:868_b108_a108_d108_i108 0.1 4.0
+ pair_coeff @atom:869_b108_a108_d108_i108 @atom:869_b108_a108_d108_i108 0.1 4.0
+ pair_coeff @atom:870_b045_a045_d045_i045 @atom:870_b045_a045_d045_i045 0.03 2.5
+ pair_coeff @atom:871_b013_a013_d013_i013 @atom:871_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:872_b013_a013_d013_i013 @atom:872_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:873_b013_a013_d013_i013 @atom:873_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:874_b013_a013_d013_i013 @atom:874_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:875_b001_a001_d001_i001 @atom:875_b001_a001_d001_i001 0.72 3.08
+ pair_coeff @atom:876_b021_a021_d021_i021 @atom:876_b021_a021_d021_i021 0.11779 4.18
+ pair_coeff @atom:877_b065_a065_d065_i065 @atom:877_b065_a065_d065_i065 0.09 4.51
+ pair_coeff @atom:878_b066_a066_d066_i066 @atom:878_b066_a066_d066_i066 0.07 5.15
+ pair_coeff @atom:879_b068_a068_d068_i068 @atom:879_b068_a068_d068_i068 0.018279 2.7
+ pair_coeff @atom:880_b069_a069_d069_i069 @atom:880_b069_a069_d069_i069 0.002772 3.35
+ pair_coeff @atom:881_b070_a070_d070_i070 @atom:881_b070_a070_d070_i070 0.000328 4.06
+ pair_coeff @atom:882_b071_a071_d071_i071 @atom:882_b071_a071_d071_i071 0.000171 4.32
+ pair_coeff @atom:883_b072_a072_d072_i072 @atom:883_b072_a072_d072_i072 8.1e-05 4.82
+ pair_coeff @atom:884_b073_a073_d073_i073 @atom:884_b073_a073_d073_i073 0.875044 2.91
+ pair_coeff @atom:885_b074_a074_d074_i074 @atom:885_b074_a074_d074_i074 0.449657 3.47
+ pair_coeff @atom:886_b075_a075_d075_i075 @atom:886_b075_a075_d075_i075 0.118226 3.82
+ pair_coeff @atom:887_b076_a076_d076_i076 @atom:887_b076_a076_d076_i076 0.047096 4.18
+ pair_coeff @atom:888_b013_a013_d013_i013 @atom:888_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:889_b013_a013_d013_i013 @atom:889_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:890_b013_a013_d013_i013 @atom:890_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:891_b013_a013_d013_i013 @atom:891_b013_a013_d013_i013 0.066 3.5
+ pair_coeff @atom:892_b046_a046_d046_i046 @atom:892_b046_a046_d046_i046 0.03 2.5
+ pair_coeff @atom:893_b053_a053_d053_i053 @atom:893_b053_a053_d053_i053 0.17 3.25
+ pair_coeff @atom:894_b048_a048_d048_i048 @atom:894_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:895_b053_a053_d053_i053 @atom:895_b053_a053_d053_i053 0.17 3.25
+ pair_coeff @atom:896_b048_a048_d048_i048 @atom:896_b048_a048_d048_i048 0.07 3.55
+ pair_coeff @atom:897_b109_a109_d109_i109 @atom:897_b109_a109_d109_i109 0.076 3.55
+ pair_coeff @atom:898_b109_a109_d109_i109 @atom:898_b109_a109_d109_i109 0.076 3.55
+ pair_coeff @atom:899_b046_a046_d046_i046 @atom:899_b046_a046_d046_i046 0.03 2.42
+ pair_coeff @atom:900_b047_a047_d047_i047 @atom:900_b047_a047_d047_i047 0.086 3.3
+ pair_coeff @atom:901_b047_a047_d047_i047 @atom:901_b047_a047_d047_i047 0.086 3.3
+ pair_coeff @atom:902_b047_a047_d047_i047 @atom:902_b047_a047_d047_i047 0.086 3.3
+ pair_coeff @atom:903_b110_a110_d110_i110 @atom:903_b110_a110_d110_i110 0.086 3.3
+ pair_coeff @atom:904_b110_a110_d110_i110 @atom:904_b110_a110_d110_i110 0.086 3.3
+ pair_coeff @atom:905_b004_a004_d004_i004 @atom:905_b004_a004_d004_i004 0.21 2.96
+ pair_coeff @atom:906_b013_a013_d013_i013 @atom:906_b013_a013_d013_i013 0.066 3.5
} #(end of pair_coeffs)
@@ -3689,388 +3702,388 @@ OPLSAA {
# ------- Bonded Interactions: -------
# http://lammps.sandia.gov/doc/bond_harmonic.html
# Syntax:
- # bond_coeff BondTypeName BondStyle parameters...
+ # bond_coeff BondTypeName parameters...
write_once("In Settings") {
- bond_coeff @bond:1-2 harmonic 367.0 1.38
- bond_coeff @bond:1-3 harmonic 420.0 1.357
- bond_coeff @bond:1-13 harmonic 367.0 1.36
- bond_coeff @bond:1-19 harmonic 450.0 1.279
- bond_coeff @bond:1-25 harmonic 300.0 0.3
- bond_coeff @bond:1-47 harmonic 420.0 1.34
- bond_coeff @bond:1-48 harmonic 420.0 1.354
- bond_coeff @bond:1-82 harmonic 420.0 1.354
- bond_coeff @bond:1-83 harmonic 420.0 1.354
- bond_coeff @bond:1-84 harmonic 420.0 1.354
- bond_coeff @bond:1-87 harmonic 420.0 1.354
- bond_coeff @bond:1-88 harmonic 420.0 1.354
- bond_coeff @bond:1-108 harmonic 461.0 1.57
- bond_coeff @bond:2-2 harmonic 260.0 1.526
- bond_coeff @bond:2-3 harmonic 317.0 1.522
- bond_coeff @bond:2-5 harmonic 386.0 1.425
- bond_coeff @bond:2-6 harmonic 260.0 1.526
- bond_coeff @bond:2-10 harmonic 260.0 1.526
- bond_coeff @bond:2-11 harmonic 317.0 1.5
- bond_coeff @bond:2-12 harmonic 317.0 1.51
- bond_coeff @bond:2-13 harmonic 260.0 1.526
- bond_coeff @bond:2-14 harmonic 317.0 1.5
- bond_coeff @bond:2-15 harmonic 222.0 1.81
- bond_coeff @bond:2-16 harmonic 222.0 1.81
- bond_coeff @bond:2-20 harmonic 320.0 1.425
- bond_coeff @bond:2-24 harmonic 337.0 1.449
- bond_coeff @bond:2-44 harmonic 382.0 1.448
- bond_coeff @bond:2-48 harmonic 317.0 1.51
- bond_coeff @bond:2-51 harmonic 260.0 1.526
- bond_coeff @bond:2-53 harmonic 367.0 1.471
- bond_coeff @bond:2-55 harmonic 337.0 1.463
- bond_coeff @bond:2-80 harmonic 317.0 1.495
- bond_coeff @bond:3-3 harmonic 350.0 1.51
- bond_coeff @bond:3-4 harmonic 570.0 1.229
- bond_coeff @bond:3-5 harmonic 450.0 1.364
- bond_coeff @bond:3-6 harmonic 317.0 1.522
- bond_coeff @bond:3-10 harmonic 317.0 1.522
- bond_coeff @bond:3-12 harmonic 469.0 1.4
- bond_coeff @bond:3-13 harmonic 317.0 1.522
- bond_coeff @bond:3-19 harmonic 400.0 1.444
- bond_coeff @bond:3-20 harmonic 214.0 1.327
- bond_coeff @bond:3-21 harmonic 300.0 1.79
- bond_coeff @bond:3-24 harmonic 490.0 1.335
- bond_coeff @bond:3-44 harmonic 317.0 1.522
- bond_coeff @bond:3-46 harmonic 340.0 1.09
- bond_coeff @bond:3-47 harmonic 410.0 1.444
- bond_coeff @bond:3-48 harmonic 400.0 1.49
- bond_coeff @bond:3-50 harmonic 385.0 1.46
- bond_coeff @bond:3-52 harmonic 656.0 1.25
- bond_coeff @bond:3-56 harmonic 457.0 1.358
- bond_coeff @bond:3-57 harmonic 418.0 1.388
- bond_coeff @bond:3-60 harmonic 447.0 1.419
- bond_coeff @bond:3-65 harmonic 300.0 1.98
- bond_coeff @bond:3-84 harmonic 400.0 1.49
- bond_coeff @bond:3-86 harmonic 385.0 1.46
- bond_coeff @bond:3-105 harmonic 424.0 1.383
- bond_coeff @bond:3-107 harmonic 490.0 1.335
- bond_coeff @bond:4-25 harmonic 553.0 0.3
- bond_coeff @bond:4-64 harmonic 525.0 1.48
- bond_coeff @bond:4-89 harmonic 570.0 1.229
- bond_coeff @bond:4-110 harmonic 700.0 1.171
- bond_coeff @bond:5-6 harmonic 386.0 1.425
- bond_coeff @bond:5-7 harmonic 553.0 0.945
- bond_coeff @bond:5-10 harmonic 386.0 1.425
- bond_coeff @bond:5-13 harmonic 320.0 1.41
- bond_coeff @bond:5-20 harmonic 250.0 1.47
- bond_coeff @bond:5-24 harmonic 400.0 1.38
- bond_coeff @bond:5-25 harmonic 340.0 0.3
- bond_coeff @bond:5-44 harmonic 320.0 1.45
- bond_coeff @bond:5-47 harmonic 450.0 1.37
- bond_coeff @bond:5-48 harmonic 450.0 1.364
- bond_coeff @bond:5-51 harmonic 320.0 1.38
- bond_coeff @bond:5-64 harmonic 230.0 1.61
- bond_coeff @bond:5-79 harmonic 450.0 1.67
- bond_coeff @bond:5-106 harmonic 94.0 1.8
- bond_coeff @bond:5-108 harmonic 374.0 1.64
- bond_coeff @bond:6-6 harmonic 260.0 1.526
- bond_coeff @bond:6-10 harmonic 260.0 1.526
- bond_coeff @bond:6-11 harmonic 317.0 1.5
- bond_coeff @bond:6-13 harmonic 260.0 1.526
- bond_coeff @bond:6-14 harmonic 317.0 1.5
- bond_coeff @bond:6-15 harmonic 222.0 1.81
- bond_coeff @bond:6-16 harmonic 222.0 1.81
- bond_coeff @bond:6-20 harmonic 320.0 1.425
- bond_coeff @bond:6-24 harmonic 337.0 1.449
- bond_coeff @bond:6-44 harmonic 382.0 1.448
- bond_coeff @bond:6-47 harmonic 317.0 1.51
- bond_coeff @bond:6-51 harmonic 260.0 1.526
- bond_coeff @bond:6-53 harmonic 367.0 1.471
- bond_coeff @bond:6-55 harmonic 337.0 1.463
- bond_coeff @bond:6-79 harmonic 222.0 1.81
- bond_coeff @bond:6-105 harmonic 337.0 1.475
- bond_coeff @bond:7-20 harmonic 553.0 0.945
- bond_coeff @bond:7-25 harmonic 340.0 0.1
- bond_coeff @bond:9-9 harmonic 530.0 1.34
- bond_coeff @bond:9-11 harmonic 530.0 1.34
- bond_coeff @bond:9-14 harmonic 530.0 1.34
- bond_coeff @bond:10-10 harmonic 260.0 1.526
- bond_coeff @bond:10-11 harmonic 317.0 1.5
- bond_coeff @bond:10-14 harmonic 317.0 1.5
- bond_coeff @bond:10-20 harmonic 320.0 1.425
- bond_coeff @bond:10-24 harmonic 337.0 1.449
- bond_coeff @bond:10-44 harmonic 382.0 1.448
- bond_coeff @bond:10-105 harmonic 337.0 1.475
- bond_coeff @bond:11-11 harmonic 530.0 1.34
- bond_coeff @bond:11-13 harmonic 317.0 1.5
- bond_coeff @bond:11-14 harmonic 530.0 1.34
- bond_coeff @bond:11-79 harmonic 222.0 1.76
- bond_coeff @bond:12-12 harmonic 469.0 1.4
- bond_coeff @bond:12-48 harmonic 469.0 1.4
- bond_coeff @bond:12-60 harmonic 469.0 1.4
- bond_coeff @bond:12-81 harmonic 469.0 1.4
- bond_coeff @bond:13-13 harmonic 268.0 1.529
- bond_coeff @bond:13-14 harmonic 317.0 1.5
- bond_coeff @bond:13-15 harmonic 222.0 1.81
- bond_coeff @bond:13-16 harmonic 222.0 1.81
- bond_coeff @bond:13-18 harmonic 390.0 1.43
- bond_coeff @bond:13-19 harmonic 390.0 1.47
- bond_coeff @bond:13-20 harmonic 320.0 1.41
- bond_coeff @bond:13-21 harmonic 245.0 1.781
- bond_coeff @bond:13-22 harmonic 340.0 1.79
- bond_coeff @bond:13-24 harmonic 337.0 1.449
- bond_coeff @bond:13-25 harmonic 340.0 0.3
- bond_coeff @bond:13-44 harmonic 382.0 1.448
- bond_coeff @bond:13-46 harmonic 340.0 1.09
- bond_coeff @bond:13-47 harmonic 317.0 1.51
- bond_coeff @bond:13-48 harmonic 317.0 1.51
- bond_coeff @bond:13-50 harmonic 317.0 1.51
- bond_coeff @bond:13-51 harmonic 268.0 1.529
- bond_coeff @bond:13-53 harmonic 367.0 1.471
- bond_coeff @bond:13-55 harmonic 337.0 1.463
- bond_coeff @bond:13-56 harmonic 337.0 1.449
- bond_coeff @bond:13-57 harmonic 337.0 1.475
- bond_coeff @bond:13-60 harmonic 317.0 1.51
- bond_coeff @bond:13-64 harmonic 212.0 1.843
- bond_coeff @bond:13-65 harmonic 245.0 1.945
- bond_coeff @bond:13-66 harmonic 200.0 2.19
- bond_coeff @bond:13-79 harmonic 340.0 1.77
- bond_coeff @bond:13-80 harmonic 317.0 1.495
- bond_coeff @bond:13-83 harmonic 317.0 1.504
- bond_coeff @bond:13-84 harmonic 317.0 1.504
- bond_coeff @bond:13-85 harmonic 317.0 1.504
- bond_coeff @bond:13-87 harmonic 317.0 1.495
- bond_coeff @bond:13-90 harmonic 337.0 1.449
- bond_coeff @bond:13-91 harmonic 280.0 1.51
- bond_coeff @bond:13-95 harmonic 532.8 1.46
- bond_coeff @bond:13-101 harmonic 382.0 1.448
- bond_coeff @bond:13-102 harmonic 375.0 1.49
- bond_coeff @bond:13-104 harmonic 212.0 1.82
- bond_coeff @bond:13-105 harmonic 337.0 1.475
- bond_coeff @bond:13-107 harmonic 337.0 1.449
- bond_coeff @bond:13-108 harmonic 187.0 1.86
- bond_coeff @bond:13-109 harmonic 317.0 1.51
- bond_coeff @bond:14-14 harmonic 530.0 1.34
- bond_coeff @bond:15-17 harmonic 274.0 1.336
- bond_coeff @bond:15-48 harmonic 250.0 1.74
- bond_coeff @bond:16-16 harmonic 166.0 2.038
- bond_coeff @bond:16-19 harmonic 300.0 1.685
- bond_coeff @bond:16-24 harmonic 250.0 1.73
- bond_coeff @bond:16-25 harmonic 340.0 0.5
- bond_coeff @bond:16-47 harmonic 250.0 1.76
- bond_coeff @bond:16-48 harmonic 250.0 1.76
- bond_coeff @bond:16-61 harmonic 250.0 1.73
- bond_coeff @bond:16-82 harmonic 250.0 1.76
- bond_coeff @bond:16-84 harmonic 250.0 1.74
- bond_coeff @bond:16-91 harmonic 222.0 1.81
- bond_coeff @bond:16-108 harmonic 144.0 2.15
- bond_coeff @bond:17-25 harmonic 340.0 0.1
- bond_coeff @bond:18-18 harmonic 550.0 1.12
- bond_coeff @bond:18-19 harmonic 650.0 1.157
- bond_coeff @bond:18-48 harmonic 400.0 1.41
- bond_coeff @bond:18-56 harmonic 550.0 1.24
- bond_coeff @bond:19-19 harmonic 1150.0 1.21
- bond_coeff @bond:19-21 harmonic 330.0 1.637
- bond_coeff @bond:19-46 harmonic 420.0 1.08
- bond_coeff @bond:19-47 harmonic 400.0 1.426
- bond_coeff @bond:19-48 harmonic 400.0 1.451
- bond_coeff @bond:19-50 harmonic 400.0 1.426
- bond_coeff @bond:19-65 harmonic 330.0 1.784
- bond_coeff @bond:19-88 harmonic 400.0 1.451
- bond_coeff @bond:19-91 harmonic 400.0 1.451
- bond_coeff @bond:20-20 harmonic 250.0 1.47
- bond_coeff @bond:20-21 harmonic 200.0 1.69
- bond_coeff @bond:20-24 harmonic 320.0 1.45
- bond_coeff @bond:20-25 harmonic 340.0 0.3
- bond_coeff @bond:20-44 harmonic 320.0 1.45
- bond_coeff @bond:20-47 harmonic 450.0 1.37
- bond_coeff @bond:20-48 harmonic 450.0 1.364
- bond_coeff @bond:20-51 harmonic 320.0 1.38
- bond_coeff @bond:20-60 harmonic 340.0 1.36
- bond_coeff @bond:20-61 harmonic 462.0 1.399
- bond_coeff @bond:20-64 harmonic 230.0 1.61
- bond_coeff @bond:20-82 harmonic 462.0 1.357
- bond_coeff @bond:20-84 harmonic 340.0 1.36
- bond_coeff @bond:20-108 harmonic 374.0 1.64
- bond_coeff @bond:21-25 harmonic 300.0 0.3
- bond_coeff @bond:21-47 harmonic 300.0 1.725
- bond_coeff @bond:21-48 harmonic 300.0 1.725
- bond_coeff @bond:21-82 harmonic 300.0 1.725
- bond_coeff @bond:21-83 harmonic 300.0 1.725
- bond_coeff @bond:21-84 harmonic 300.0 1.725
- bond_coeff @bond:21-87 harmonic 300.0 1.725
- bond_coeff @bond:21-88 harmonic 300.0 1.725
- bond_coeff @bond:21-108 harmonic 223.0 2.02
- bond_coeff @bond:22-23 harmonic 700.0 1.53
- bond_coeff @bond:22-25 harmonic 340.0 0.5
- bond_coeff @bond:23-25 harmonic 340.0 0.3
- bond_coeff @bond:23-79 harmonic 700.0 1.44
- bond_coeff @bond:24-25 harmonic 367.0 0.3
- bond_coeff @bond:24-45 harmonic 434.0 1.01
- bond_coeff @bond:24-48 harmonic 427.0 1.381
- bond_coeff @bond:24-59 harmonic 427.0 1.381
- bond_coeff @bond:24-79 harmonic 434.0 1.67
- bond_coeff @bond:24-84 harmonic 427.0 1.381
- bond_coeff @bond:24-88 harmonic 427.0 1.381
- bond_coeff @bond:24-91 harmonic 337.0 1.449
- bond_coeff @bond:24-103 harmonic 500.0 1.27
- bond_coeff @bond:24-106 harmonic 40.0 2.05
- bond_coeff @bond:25-25 harmonic 340.0 0.3
- bond_coeff @bond:25-44 harmonic 340.0 0.3
- bond_coeff @bond:25-45 harmonic 340.0 0.1
- bond_coeff @bond:25-46 harmonic 340.0 0.3
- bond_coeff @bond:25-47 harmonic 340.0 0.3
- bond_coeff @bond:25-48 harmonic 367.0 0.3
- bond_coeff @bond:25-49 harmonic 340.0 0.3
- bond_coeff @bond:25-53 harmonic 340.0 0.3
- bond_coeff @bond:25-56 harmonic 367.0 0.3
- bond_coeff @bond:25-61 harmonic 367.0 0.3
- bond_coeff @bond:25-65 harmonic 300.0 0.3
- bond_coeff @bond:25-103 harmonic 340.0 0.1
- bond_coeff @bond:31-32 harmonic 600.0 0.9572
- bond_coeff @bond:31-33 harmonic 900.0 0.15
- bond_coeff @bond:31-106 harmonic 40.0 2.05
- bond_coeff @bond:34-35 harmonic 529.6 0.9572
- bond_coeff @bond:36-37 harmonic 600.0 0.9572
- bond_coeff @bond:36-38 harmonic 900.0 0.175
- bond_coeff @bond:39-40 harmonic 600.0 0.9572
- bond_coeff @bond:39-41 harmonic 900.0 0.7
- bond_coeff @bond:42-43 harmonic 600.0 1.0
- bond_coeff @bond:44-44 harmonic 350.0 1.445
- bond_coeff @bond:44-45 harmonic 434.0 1.01
- bond_coeff @bond:44-48 harmonic 481.0 1.34
- bond_coeff @bond:44-79 harmonic 340.0 1.77
- bond_coeff @bond:44-91 harmonic 382.0 1.448
- bond_coeff @bond:44-108 harmonic 266.0 1.74
- bond_coeff @bond:45-53 harmonic 434.0 1.01
- bond_coeff @bond:45-55 harmonic 434.0 1.01
- bond_coeff @bond:45-56 harmonic 434.0 1.01
- bond_coeff @bond:45-57 harmonic 434.0 1.01
- bond_coeff @bond:45-101 harmonic 434.0 1.01
- bond_coeff @bond:45-105 harmonic 434.0 1.01
- bond_coeff @bond:45-108 harmonic 166.0 1.48
- bond_coeff @bond:46-47 harmonic 340.0 1.08
- bond_coeff @bond:46-50 harmonic 340.0 1.08
- bond_coeff @bond:46-51 harmonic 340.0 1.09
- bond_coeff @bond:46-80 harmonic 340.0 1.08
- bond_coeff @bond:46-91 harmonic 340.0 1.088
- bond_coeff @bond:46-95 harmonic 532.8 1.084
- bond_coeff @bond:46-108 harmonic 166.0 1.48
- bond_coeff @bond:46-109 harmonic 340.0 1.08
- bond_coeff @bond:47-47 harmonic 549.0 1.34
- bond_coeff @bond:47-48 harmonic 427.0 1.433
- bond_coeff @bond:47-50 harmonic 549.0 1.34
- bond_coeff @bond:47-57 harmonic 448.0 1.365
- bond_coeff @bond:47-58 harmonic 367.0 1.08
- bond_coeff @bond:47-65 harmonic 300.0 1.9
- bond_coeff @bond:47-66 harmonic 250.0 2.08
- bond_coeff @bond:47-86 harmonic 385.0 1.46
- bond_coeff @bond:47-91 harmonic 317.0 1.51
- bond_coeff @bond:47-105 harmonic 448.0 1.365
- bond_coeff @bond:47-110 harmonic 700.0 1.305
- bond_coeff @bond:48-48 harmonic 469.0 1.4
- bond_coeff @bond:48-49 harmonic 367.0 1.08
- bond_coeff @bond:48-50 harmonic 427.0 1.433
- bond_coeff @bond:48-53 harmonic 400.0 1.45
- bond_coeff @bond:48-55 harmonic 481.0 1.34
- bond_coeff @bond:48-56 harmonic 483.0 1.339
- bond_coeff @bond:48-57 harmonic 427.0 1.381
- bond_coeff @bond:48-60 harmonic 469.0 1.404
- bond_coeff @bond:48-61 harmonic 414.0 1.391
- bond_coeff @bond:48-64 harmonic 220.0 1.78
- bond_coeff @bond:48-65 harmonic 300.0 1.87
- bond_coeff @bond:48-66 harmonic 250.0 2.08
- bond_coeff @bond:48-79 harmonic 340.0 1.77
- bond_coeff @bond:48-81 harmonic 469.0 1.4
- bond_coeff @bond:48-84 harmonic 546.0 1.367
- bond_coeff @bond:48-86 harmonic 469.0 1.4
- bond_coeff @bond:48-88 harmonic 469.0 1.421
- bond_coeff @bond:48-91 harmonic 317.0 1.49
- bond_coeff @bond:48-101 harmonic 382.0 1.385
- bond_coeff @bond:48-102 harmonic 400.0 1.46
- bond_coeff @bond:48-109 harmonic 427.0 1.433
- bond_coeff @bond:49-59 harmonic 367.0 1.08
- bond_coeff @bond:49-62 harmonic 340.0 1.08
- bond_coeff @bond:49-82 harmonic 367.0 1.08
- bond_coeff @bond:49-83 harmonic 367.0 1.08
- bond_coeff @bond:49-84 harmonic 367.0 1.08
- bond_coeff @bond:49-85 harmonic 367.0 1.08
- bond_coeff @bond:49-87 harmonic 367.0 1.08
- bond_coeff @bond:49-88 harmonic 367.0 1.08
- bond_coeff @bond:50-50 harmonic 385.0 1.46
- bond_coeff @bond:50-56 harmonic 457.0 1.29
- bond_coeff @bond:50-84 harmonic 549.0 1.365
- bond_coeff @bond:50-109 harmonic 385.0 1.46
- bond_coeff @bond:51-105 harmonic 337.0 1.475
- bond_coeff @bond:52-64 harmonic 525.0 1.48
- bond_coeff @bond:53-54 harmonic 434.0 1.01
- bond_coeff @bond:54-55 harmonic 434.0 1.01
- bond_coeff @bond:55-59 harmonic 481.0 1.34
- bond_coeff @bond:55-82 harmonic 481.0 1.34
- bond_coeff @bond:56-56 harmonic 500.0 1.32
- bond_coeff @bond:56-59 harmonic 502.0 1.324
- bond_coeff @bond:56-60 harmonic 461.0 1.354
- bond_coeff @bond:56-82 harmonic 461.0 1.354
- bond_coeff @bond:56-86 harmonic 483.0 1.339
- bond_coeff @bond:56-103 harmonic 550.0 1.21
- bond_coeff @bond:56-109 harmonic 457.0 1.29
- bond_coeff @bond:57-60 harmonic 436.0 1.374
- bond_coeff @bond:57-61 harmonic 400.0 1.349
- bond_coeff @bond:57-62 harmonic 440.0 1.371
- bond_coeff @bond:57-81 harmonic 428.0 1.38
- bond_coeff @bond:57-82 harmonic 477.0 1.343
- bond_coeff @bond:57-84 harmonic 427.0 1.381
- bond_coeff @bond:57-85 harmonic 427.0 1.381
- bond_coeff @bond:57-86 harmonic 385.0 1.44
- bond_coeff @bond:58-83 harmonic 367.0 1.08
- bond_coeff @bond:58-84 harmonic 367.0 1.08
- bond_coeff @bond:59-63 harmonic 367.0 1.08
- bond_coeff @bond:60-60 harmonic 520.0 1.37
- bond_coeff @bond:60-61 harmonic 414.0 1.391
- bond_coeff @bond:60-80 harmonic 388.0 1.459
- bond_coeff @bond:60-81 harmonic 447.0 1.419
- bond_coeff @bond:60-87 harmonic 469.0 1.424
- bond_coeff @bond:60-105 harmonic 436.0 1.374
- bond_coeff @bond:61-61 harmonic 400.0 1.28
- bond_coeff @bond:61-62 harmonic 529.0 1.304
- bond_coeff @bond:61-82 harmonic 488.0 1.335
- bond_coeff @bond:61-83 harmonic 410.0 1.394
- bond_coeff @bond:61-84 harmonic 410.0 1.394
- bond_coeff @bond:61-88 harmonic 410.0 1.32
- bond_coeff @bond:62-63 harmonic 367.0 1.08
- bond_coeff @bond:62-105 harmonic 440.0 1.371
- bond_coeff @bond:63-82 harmonic 367.0 1.08
- bond_coeff @bond:64-108 harmonic 108.0 2.25
- bond_coeff @bond:65-82 harmonic 300.0 1.87
- bond_coeff @bond:65-83 harmonic 300.0 1.87
- bond_coeff @bond:65-84 harmonic 300.0 1.87
- bond_coeff @bond:65-87 harmonic 300.0 1.87
- bond_coeff @bond:65-88 harmonic 300.0 1.87
- bond_coeff @bond:65-108 harmonic 151.0 2.19
- bond_coeff @bond:66-82 harmonic 250.0 2.08
- bond_coeff @bond:66-83 harmonic 250.0 2.08
- bond_coeff @bond:66-84 harmonic 250.0 2.08
- bond_coeff @bond:66-87 harmonic 250.0 2.08
- bond_coeff @bond:66-88 harmonic 250.0 2.08
- bond_coeff @bond:66-108 harmonic 108.0 2.44
- bond_coeff @bond:77-78 harmonic 500.0 1.8
- bond_coeff @bond:80-84 harmonic 546.0 1.352
- bond_coeff @bond:82-86 harmonic 385.0 1.46
- bond_coeff @bond:82-87 harmonic 520.0 1.37
- bond_coeff @bond:83-84 harmonic 520.0 1.37
- bond_coeff @bond:83-86 harmonic 385.0 1.46
- bond_coeff @bond:84-84 harmonic 512.0 1.375
- bond_coeff @bond:84-86 harmonic 385.0 1.46
- bond_coeff @bond:84-87 harmonic 546.0 1.367
- bond_coeff @bond:84-88 harmonic 520.0 1.37
- bond_coeff @bond:85-85 harmonic 520.0 1.37
- bond_coeff @bond:86-86 harmonic 385.0 1.46
- bond_coeff @bond:86-87 harmonic 385.0 1.46
- bond_coeff @bond:86-88 harmonic 385.0 1.46
- bond_coeff @bond:87-87 harmonic 469.0 1.424
- bond_coeff @bond:87-88 harmonic 469.0 1.424
- bond_coeff @bond:89-90 harmonic 490.0 1.335
- bond_coeff @bond:89-91 harmonic 317.0 1.522
- bond_coeff @bond:90-91 harmonic 337.0 1.449
- bond_coeff @bond:91-91 harmonic 260.0 1.52
- bond_coeff @bond:102-103 harmonic 550.0 1.225
- bond_coeff @bond:108-108 harmonic 94.0 2.32
- bond_coeff @bond:109-109 harmonic 549.0 1.345
+ bond_coeff @bond:001_002 367.0 1.38
+ bond_coeff @bond:001_003 420.0 1.357
+ bond_coeff @bond:001_013 367.0 1.36
+ bond_coeff @bond:001_019 450.0 1.279
+ bond_coeff @bond:001_025 300.0 0.3
+ bond_coeff @bond:001_047 420.0 1.34
+ bond_coeff @bond:001_048 420.0 1.354
+ bond_coeff @bond:001_082 420.0 1.354
+ bond_coeff @bond:001_083 420.0 1.354
+ bond_coeff @bond:001_084 420.0 1.354
+ bond_coeff @bond:001_087 420.0 1.354
+ bond_coeff @bond:001_088 420.0 1.354
+ bond_coeff @bond:001_108 461.0 1.57
+ bond_coeff @bond:002_002 260.0 1.526
+ bond_coeff @bond:002_003 317.0 1.522
+ bond_coeff @bond:002_005 386.0 1.425
+ bond_coeff @bond:002_006 260.0 1.526
+ bond_coeff @bond:002_010 260.0 1.526
+ bond_coeff @bond:002_011 317.0 1.5
+ bond_coeff @bond:002_012 317.0 1.51
+ bond_coeff @bond:002_013 260.0 1.526
+ bond_coeff @bond:002_014 317.0 1.5
+ bond_coeff @bond:002_015 222.0 1.81
+ bond_coeff @bond:002_016 222.0 1.81
+ bond_coeff @bond:002_020 320.0 1.425
+ bond_coeff @bond:002_024 337.0 1.449
+ bond_coeff @bond:002_044 382.0 1.448
+ bond_coeff @bond:002_048 317.0 1.51
+ bond_coeff @bond:002_051 260.0 1.526
+ bond_coeff @bond:002_053 367.0 1.471
+ bond_coeff @bond:002_055 337.0 1.463
+ bond_coeff @bond:002_080 317.0 1.495
+ bond_coeff @bond:003_003 350.0 1.51
+ bond_coeff @bond:003_004 570.0 1.229
+ bond_coeff @bond:003_005 450.0 1.364
+ bond_coeff @bond:003_006 317.0 1.522
+ bond_coeff @bond:003_010 317.0 1.522
+ bond_coeff @bond:003_012 469.0 1.4
+ bond_coeff @bond:003_013 317.0 1.522
+ bond_coeff @bond:003_019 400.0 1.444
+ bond_coeff @bond:003_020 214.0 1.327
+ bond_coeff @bond:003_021 300.0 1.79
+ bond_coeff @bond:003_024 490.0 1.335
+ bond_coeff @bond:003_044 317.0 1.522
+ bond_coeff @bond:003_046 340.0 1.09
+ bond_coeff @bond:003_047 410.0 1.444
+ bond_coeff @bond:003_048 400.0 1.49
+ bond_coeff @bond:003_050 385.0 1.46
+ bond_coeff @bond:003_052 656.0 1.25
+ bond_coeff @bond:003_056 457.0 1.358
+ bond_coeff @bond:003_057 418.0 1.388
+ bond_coeff @bond:003_060 447.0 1.419
+ bond_coeff @bond:003_065 300.0 1.98
+ bond_coeff @bond:003_084 400.0 1.49
+ bond_coeff @bond:003_086 385.0 1.46
+ bond_coeff @bond:003_105 424.0 1.383
+ bond_coeff @bond:003_107 490.0 1.335
+ bond_coeff @bond:004_025 553.0 0.3
+ bond_coeff @bond:004_064 525.0 1.48
+ bond_coeff @bond:004_089 570.0 1.229
+ bond_coeff @bond:004_110 700.0 1.171
+ bond_coeff @bond:005_006 386.0 1.425
+ bond_coeff @bond:005_007 553.0 0.945
+ bond_coeff @bond:005_010 386.0 1.425
+ bond_coeff @bond:005_013 320.0 1.41
+ bond_coeff @bond:005_020 250.0 1.47
+ bond_coeff @bond:005_024 400.0 1.38
+ bond_coeff @bond:005_025 340.0 0.3
+ bond_coeff @bond:005_044 320.0 1.45
+ bond_coeff @bond:005_047 450.0 1.37
+ bond_coeff @bond:005_048 450.0 1.364
+ bond_coeff @bond:005_051 320.0 1.38
+ bond_coeff @bond:005_064 230.0 1.61
+ bond_coeff @bond:005_079 450.0 1.67
+ bond_coeff @bond:005_106 94.0 1.8
+ bond_coeff @bond:005_108 374.0 1.64
+ bond_coeff @bond:006_006 260.0 1.526
+ bond_coeff @bond:006_010 260.0 1.526
+ bond_coeff @bond:006_011 317.0 1.5
+ bond_coeff @bond:006_013 260.0 1.526
+ bond_coeff @bond:006_014 317.0 1.5
+ bond_coeff @bond:006_015 222.0 1.81
+ bond_coeff @bond:006_016 222.0 1.81
+ bond_coeff @bond:006_020 320.0 1.425
+ bond_coeff @bond:006_024 337.0 1.449
+ bond_coeff @bond:006_044 382.0 1.448
+ bond_coeff @bond:006_047 317.0 1.51
+ bond_coeff @bond:006_051 260.0 1.526
+ bond_coeff @bond:006_053 367.0 1.471
+ bond_coeff @bond:006_055 337.0 1.463
+ bond_coeff @bond:006_079 222.0 1.81
+ bond_coeff @bond:006_105 337.0 1.475
+ bond_coeff @bond:007_020 553.0 0.945
+ bond_coeff @bond:007_025 340.0 0.1
+ bond_coeff @bond:009_009 530.0 1.34
+ bond_coeff @bond:009_011 530.0 1.34
+ bond_coeff @bond:009_014 530.0 1.34
+ bond_coeff @bond:010_010 260.0 1.526
+ bond_coeff @bond:010_011 317.0 1.5
+ bond_coeff @bond:010_014 317.0 1.5
+ bond_coeff @bond:010_020 320.0 1.425
+ bond_coeff @bond:010_024 337.0 1.449
+ bond_coeff @bond:010_044 382.0 1.448
+ bond_coeff @bond:010_105 337.0 1.475
+ bond_coeff @bond:011_011 530.0 1.34
+ bond_coeff @bond:011_013 317.0 1.5
+ bond_coeff @bond:011_014 530.0 1.34
+ bond_coeff @bond:011_079 222.0 1.76
+ bond_coeff @bond:012_012 469.0 1.4
+ bond_coeff @bond:012_048 469.0 1.4
+ bond_coeff @bond:012_060 469.0 1.4
+ bond_coeff @bond:012_081 469.0 1.4
+ bond_coeff @bond:013_013 268.0 1.529
+ bond_coeff @bond:013_014 317.0 1.5
+ bond_coeff @bond:013_015 222.0 1.81
+ bond_coeff @bond:013_016 222.0 1.81
+ bond_coeff @bond:013_018 390.0 1.43
+ bond_coeff @bond:013_019 390.0 1.47
+ bond_coeff @bond:013_020 320.0 1.41
+ bond_coeff @bond:013_021 245.0 1.781
+ bond_coeff @bond:013_022 340.0 1.79
+ bond_coeff @bond:013_024 337.0 1.449
+ bond_coeff @bond:013_025 340.0 0.3
+ bond_coeff @bond:013_044 382.0 1.448
+ bond_coeff @bond:013_046 340.0 1.09
+ bond_coeff @bond:013_047 317.0 1.51
+ bond_coeff @bond:013_048 317.0 1.51
+ bond_coeff @bond:013_050 317.0 1.51
+ bond_coeff @bond:013_051 268.0 1.529
+ bond_coeff @bond:013_053 367.0 1.471
+ bond_coeff @bond:013_055 337.0 1.463
+ bond_coeff @bond:013_056 337.0 1.449
+ bond_coeff @bond:013_057 337.0 1.475
+ bond_coeff @bond:013_060 317.0 1.51
+ bond_coeff @bond:013_064 212.0 1.843
+ bond_coeff @bond:013_065 245.0 1.945
+ bond_coeff @bond:013_066 200.0 2.19
+ bond_coeff @bond:013_079 340.0 1.77
+ bond_coeff @bond:013_080 317.0 1.495
+ bond_coeff @bond:013_083 317.0 1.504
+ bond_coeff @bond:013_084 317.0 1.504
+ bond_coeff @bond:013_085 317.0 1.504
+ bond_coeff @bond:013_087 317.0 1.495
+ bond_coeff @bond:013_090 337.0 1.449
+ bond_coeff @bond:013_091 280.0 1.51
+ bond_coeff @bond:013_095 532.8 1.46
+ bond_coeff @bond:013_101 382.0 1.448
+ bond_coeff @bond:013_102 375.0 1.49
+ bond_coeff @bond:013_104 212.0 1.82
+ bond_coeff @bond:013_105 337.0 1.475
+ bond_coeff @bond:013_107 337.0 1.449
+ bond_coeff @bond:013_108 187.0 1.86
+ bond_coeff @bond:013_109 317.0 1.51
+ bond_coeff @bond:014_014 530.0 1.34
+ bond_coeff @bond:015_017 274.0 1.336
+ bond_coeff @bond:015_048 250.0 1.74
+ bond_coeff @bond:016_016 166.0 2.038
+ bond_coeff @bond:016_019 300.0 1.685
+ bond_coeff @bond:016_024 250.0 1.73
+ bond_coeff @bond:016_025 340.0 0.5
+ bond_coeff @bond:016_047 250.0 1.76
+ bond_coeff @bond:016_048 250.0 1.76
+ bond_coeff @bond:016_061 250.0 1.73
+ bond_coeff @bond:016_082 250.0 1.76
+ bond_coeff @bond:016_084 250.0 1.74
+ bond_coeff @bond:016_091 222.0 1.81
+ bond_coeff @bond:016_108 144.0 2.15
+ bond_coeff @bond:017_025 340.0 0.1
+ bond_coeff @bond:018_018 550.0 1.12
+ bond_coeff @bond:018_019 650.0 1.157
+ bond_coeff @bond:018_048 400.0 1.41
+ bond_coeff @bond:018_056 550.0 1.24
+ bond_coeff @bond:019_019 1150.0 1.21
+ bond_coeff @bond:019_021 330.0 1.637
+ bond_coeff @bond:019_046 420.0 1.08
+ bond_coeff @bond:019_047 400.0 1.426
+ bond_coeff @bond:019_048 400.0 1.451
+ bond_coeff @bond:019_050 400.0 1.426
+ bond_coeff @bond:019_065 330.0 1.784
+ bond_coeff @bond:019_088 400.0 1.451
+ bond_coeff @bond:019_091 400.0 1.451
+ bond_coeff @bond:020_020 250.0 1.47
+ bond_coeff @bond:020_021 200.0 1.69
+ bond_coeff @bond:020_024 320.0 1.45
+ bond_coeff @bond:020_025 340.0 0.3
+ bond_coeff @bond:020_044 320.0 1.45
+ bond_coeff @bond:020_047 450.0 1.37
+ bond_coeff @bond:020_048 450.0 1.364
+ bond_coeff @bond:020_051 320.0 1.38
+ bond_coeff @bond:020_060 340.0 1.36
+ bond_coeff @bond:020_061 462.0 1.399
+ bond_coeff @bond:020_064 230.0 1.61
+ bond_coeff @bond:020_082 462.0 1.357
+ bond_coeff @bond:020_084 340.0 1.36
+ bond_coeff @bond:020_108 374.0 1.64
+ bond_coeff @bond:021_025 300.0 0.3
+ bond_coeff @bond:021_047 300.0 1.725
+ bond_coeff @bond:021_048 300.0 1.725
+ bond_coeff @bond:021_082 300.0 1.725
+ bond_coeff @bond:021_083 300.0 1.725
+ bond_coeff @bond:021_084 300.0 1.725
+ bond_coeff @bond:021_087 300.0 1.725
+ bond_coeff @bond:021_088 300.0 1.725
+ bond_coeff @bond:021_108 223.0 2.02
+ bond_coeff @bond:022_023 700.0 1.53
+ bond_coeff @bond:022_025 340.0 0.5
+ bond_coeff @bond:023_025 340.0 0.3
+ bond_coeff @bond:023_079 700.0 1.44
+ bond_coeff @bond:024_025 367.0 0.3
+ bond_coeff @bond:024_045 434.0 1.01
+ bond_coeff @bond:024_048 427.0 1.381
+ bond_coeff @bond:024_059 427.0 1.381
+ bond_coeff @bond:024_079 434.0 1.67
+ bond_coeff @bond:024_084 427.0 1.381
+ bond_coeff @bond:024_088 427.0 1.381
+ bond_coeff @bond:024_091 337.0 1.449
+ bond_coeff @bond:024_103 500.0 1.27
+ bond_coeff @bond:024_106 40.0 2.05
+ bond_coeff @bond:025_025 340.0 0.3
+ bond_coeff @bond:025_044 340.0 0.3
+ bond_coeff @bond:025_045 340.0 0.1
+ bond_coeff @bond:025_046 340.0 0.3
+ bond_coeff @bond:025_047 340.0 0.3
+ bond_coeff @bond:025_048 367.0 0.3
+ bond_coeff @bond:025_049 340.0 0.3
+ bond_coeff @bond:025_053 340.0 0.3
+ bond_coeff @bond:025_056 367.0 0.3
+ bond_coeff @bond:025_061 367.0 0.3
+ bond_coeff @bond:025_065 300.0 0.3
+ bond_coeff @bond:025_103 340.0 0.1
+ bond_coeff @bond:031_032 600.0 0.9572
+ bond_coeff @bond:031_033 900.0 0.15
+ bond_coeff @bond:031_106 40.0 2.05
+ bond_coeff @bond:034_035 529.6 0.9572
+ bond_coeff @bond:036_037 600.0 0.9572
+ bond_coeff @bond:036_038 900.0 0.175
+ bond_coeff @bond:039_040 600.0 0.9572
+ bond_coeff @bond:039_041 900.0 0.7
+ bond_coeff @bond:042_043 600.0 1.0
+ bond_coeff @bond:044_044 350.0 1.445
+ bond_coeff @bond:044_045 434.0 1.01
+ bond_coeff @bond:044_048 481.0 1.34
+ bond_coeff @bond:044_079 340.0 1.77
+ bond_coeff @bond:044_091 382.0 1.448
+ bond_coeff @bond:044_108 266.0 1.74
+ bond_coeff @bond:045_053 434.0 1.01
+ bond_coeff @bond:045_055 434.0 1.01
+ bond_coeff @bond:045_056 434.0 1.01
+ bond_coeff @bond:045_057 434.0 1.01
+ bond_coeff @bond:045_101 434.0 1.01
+ bond_coeff @bond:045_105 434.0 1.01
+ bond_coeff @bond:045_108 166.0 1.48
+ bond_coeff @bond:046_047 340.0 1.08
+ bond_coeff @bond:046_050 340.0 1.08
+ bond_coeff @bond:046_051 340.0 1.09
+ bond_coeff @bond:046_080 340.0 1.08
+ bond_coeff @bond:046_091 340.0 1.088
+ bond_coeff @bond:046_095 532.8 1.084
+ bond_coeff @bond:046_108 166.0 1.48
+ bond_coeff @bond:046_109 340.0 1.08
+ bond_coeff @bond:047_047 549.0 1.34
+ bond_coeff @bond:047_048 427.0 1.433
+ bond_coeff @bond:047_050 549.0 1.34
+ bond_coeff @bond:047_057 448.0 1.365
+ bond_coeff @bond:047_058 367.0 1.08
+ bond_coeff @bond:047_065 300.0 1.9
+ bond_coeff @bond:047_066 250.0 2.08
+ bond_coeff @bond:047_086 385.0 1.46
+ bond_coeff @bond:047_091 317.0 1.51
+ bond_coeff @bond:047_105 448.0 1.365
+ bond_coeff @bond:047_110 700.0 1.305
+ bond_coeff @bond:048_048 469.0 1.4
+ bond_coeff @bond:048_049 367.0 1.08
+ bond_coeff @bond:048_050 427.0 1.433
+ bond_coeff @bond:048_053 400.0 1.45
+ bond_coeff @bond:048_055 481.0 1.34
+ bond_coeff @bond:048_056 483.0 1.339
+ bond_coeff @bond:048_057 427.0 1.381
+ bond_coeff @bond:048_060 469.0 1.404
+ bond_coeff @bond:048_061 414.0 1.391
+ bond_coeff @bond:048_064 220.0 1.78
+ bond_coeff @bond:048_065 300.0 1.87
+ bond_coeff @bond:048_066 250.0 2.08
+ bond_coeff @bond:048_079 340.0 1.77
+ bond_coeff @bond:048_081 469.0 1.4
+ bond_coeff @bond:048_084 546.0 1.367
+ bond_coeff @bond:048_086 469.0 1.4
+ bond_coeff @bond:048_088 469.0 1.421
+ bond_coeff @bond:048_091 317.0 1.49
+ bond_coeff @bond:048_101 382.0 1.385
+ bond_coeff @bond:048_102 400.0 1.46
+ bond_coeff @bond:048_109 427.0 1.433
+ bond_coeff @bond:049_059 367.0 1.08
+ bond_coeff @bond:049_062 340.0 1.08
+ bond_coeff @bond:049_082 367.0 1.08
+ bond_coeff @bond:049_083 367.0 1.08
+ bond_coeff @bond:049_084 367.0 1.08
+ bond_coeff @bond:049_085 367.0 1.08
+ bond_coeff @bond:049_087 367.0 1.08
+ bond_coeff @bond:049_088 367.0 1.08
+ bond_coeff @bond:050_050 385.0 1.46
+ bond_coeff @bond:050_056 457.0 1.29
+ bond_coeff @bond:050_084 549.0 1.365
+ bond_coeff @bond:050_109 385.0 1.46
+ bond_coeff @bond:051_105 337.0 1.475
+ bond_coeff @bond:052_064 525.0 1.48
+ bond_coeff @bond:053_054 434.0 1.01
+ bond_coeff @bond:054_055 434.0 1.01
+ bond_coeff @bond:055_059 481.0 1.34
+ bond_coeff @bond:055_082 481.0 1.34
+ bond_coeff @bond:056_056 500.0 1.32
+ bond_coeff @bond:056_059 502.0 1.324
+ bond_coeff @bond:056_060 461.0 1.354
+ bond_coeff @bond:056_082 461.0 1.354
+ bond_coeff @bond:056_086 483.0 1.339
+ bond_coeff @bond:056_103 550.0 1.21
+ bond_coeff @bond:056_109 457.0 1.29
+ bond_coeff @bond:057_060 436.0 1.374
+ bond_coeff @bond:057_061 400.0 1.349
+ bond_coeff @bond:057_062 440.0 1.371
+ bond_coeff @bond:057_081 428.0 1.38
+ bond_coeff @bond:057_082 477.0 1.343
+ bond_coeff @bond:057_084 427.0 1.381
+ bond_coeff @bond:057_085 427.0 1.381
+ bond_coeff @bond:057_086 385.0 1.44
+ bond_coeff @bond:058_083 367.0 1.08
+ bond_coeff @bond:058_084 367.0 1.08
+ bond_coeff @bond:059_063 367.0 1.08
+ bond_coeff @bond:060_060 520.0 1.37
+ bond_coeff @bond:060_061 414.0 1.391
+ bond_coeff @bond:060_080 388.0 1.459
+ bond_coeff @bond:060_081 447.0 1.419
+ bond_coeff @bond:060_087 469.0 1.424
+ bond_coeff @bond:060_105 436.0 1.374
+ bond_coeff @bond:061_061 400.0 1.28
+ bond_coeff @bond:061_062 529.0 1.304
+ bond_coeff @bond:061_082 488.0 1.335
+ bond_coeff @bond:061_083 410.0 1.394
+ bond_coeff @bond:061_084 410.0 1.394
+ bond_coeff @bond:061_088 410.0 1.32
+ bond_coeff @bond:062_063 367.0 1.08
+ bond_coeff @bond:062_105 440.0 1.371
+ bond_coeff @bond:063_082 367.0 1.08
+ bond_coeff @bond:064_108 108.0 2.25
+ bond_coeff @bond:065_082 300.0 1.87
+ bond_coeff @bond:065_083 300.0 1.87
+ bond_coeff @bond:065_084 300.0 1.87
+ bond_coeff @bond:065_087 300.0 1.87
+ bond_coeff @bond:065_088 300.0 1.87
+ bond_coeff @bond:065_108 151.0 2.19
+ bond_coeff @bond:066_082 250.0 2.08
+ bond_coeff @bond:066_083 250.0 2.08
+ bond_coeff @bond:066_084 250.0 2.08
+ bond_coeff @bond:066_087 250.0 2.08
+ bond_coeff @bond:066_088 250.0 2.08
+ bond_coeff @bond:066_108 108.0 2.44
+ bond_coeff @bond:077_078 500.0 1.8
+ bond_coeff @bond:080_084 546.0 1.352
+ bond_coeff @bond:082_086 385.0 1.46
+ bond_coeff @bond:082_087 520.0 1.37
+ bond_coeff @bond:083_084 520.0 1.37
+ bond_coeff @bond:083_086 385.0 1.46
+ bond_coeff @bond:084_084 512.0 1.375
+ bond_coeff @bond:084_086 385.0 1.46
+ bond_coeff @bond:084_087 546.0 1.367
+ bond_coeff @bond:084_088 520.0 1.37
+ bond_coeff @bond:085_085 520.0 1.37
+ bond_coeff @bond:086_086 385.0 1.46
+ bond_coeff @bond:086_087 385.0 1.46
+ bond_coeff @bond:086_088 385.0 1.46
+ bond_coeff @bond:087_087 469.0 1.424
+ bond_coeff @bond:087_088 469.0 1.424
+ bond_coeff @bond:089_090 490.0 1.335
+ bond_coeff @bond:089_091 317.0 1.522
+ bond_coeff @bond:090_091 337.0 1.449
+ bond_coeff @bond:091_091 260.0 1.52
+ bond_coeff @bond:102_103 550.0 1.225
+ bond_coeff @bond:108_108 94.0 2.32
+ bond_coeff @bond:109_109 549.0 1.345
} #(end of bond_coeffs)
# Rules for assigning bond types by atom type:
@@ -4078,385 +4091,385 @@ OPLSAA {
# (* = wildcard)
write_once("Data Bonds By Type") {
- @bond:1-2 @atom:*_b1_a*_d*_i* @atom:*_b2_a*_d*_i*
- @bond:1-3 @atom:*_b1_a*_d*_i* @atom:*_b3_a*_d*_i*
- @bond:1-13 @atom:*_b1_a*_d*_i* @atom:*_b13_a*_d*_i*
- @bond:1-19 @atom:*_b1_a*_d*_i* @atom:*_b19_a*_d*_i*
- @bond:1-25 @atom:*_b1_a*_d*_i* @atom:*_b25_a*_d*_i*
- @bond:1-47 @atom:*_b1_a*_d*_i* @atom:*_b47_a*_d*_i*
- @bond:1-48 @atom:*_b1_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:1-82 @atom:*_b1_a*_d*_i* @atom:*_b82_a*_d*_i*
- @bond:1-83 @atom:*_b1_a*_d*_i* @atom:*_b83_a*_d*_i*
- @bond:1-84 @atom:*_b1_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:1-87 @atom:*_b1_a*_d*_i* @atom:*_b87_a*_d*_i*
- @bond:1-88 @atom:*_b1_a*_d*_i* @atom:*_b88_a*_d*_i*
- @bond:1-108 @atom:*_b1_a*_d*_i* @atom:*_b108_a*_d*_i*
- @bond:2-2 @atom:*_b2_a*_d*_i* @atom:*_b2_a*_d*_i*
- @bond:2-3 @atom:*_b2_a*_d*_i* @atom:*_b3_a*_d*_i*
- @bond:2-5 @atom:*_b2_a*_d*_i* @atom:*_b5_a*_d*_i*
- @bond:2-6 @atom:*_b2_a*_d*_i* @atom:*_b6_a*_d*_i*
- @bond:2-10 @atom:*_b2_a*_d*_i* @atom:*_b10_a*_d*_i*
- @bond:2-11 @atom:*_b2_a*_d*_i* @atom:*_b11_a*_d*_i*
- @bond:2-12 @atom:*_b2_a*_d*_i* @atom:*_b12_a*_d*_i*
- @bond:2-13 @atom:*_b2_a*_d*_i* @atom:*_b13_a*_d*_i*
- @bond:2-14 @atom:*_b2_a*_d*_i* @atom:*_b14_a*_d*_i*
- @bond:2-15 @atom:*_b2_a*_d*_i* @atom:*_b15_a*_d*_i*
- @bond:2-16 @atom:*_b2_a*_d*_i* @atom:*_b16_a*_d*_i*
- @bond:2-20 @atom:*_b2_a*_d*_i* @atom:*_b20_a*_d*_i*
- @bond:2-24 @atom:*_b2_a*_d*_i* @atom:*_b24_a*_d*_i*
- @bond:2-44 @atom:*_b2_a*_d*_i* @atom:*_b44_a*_d*_i*
- @bond:2-48 @atom:*_b2_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:2-51 @atom:*_b2_a*_d*_i* @atom:*_b51_a*_d*_i*
- @bond:2-53 @atom:*_b2_a*_d*_i* @atom:*_b53_a*_d*_i*
- @bond:2-55 @atom:*_b2_a*_d*_i* @atom:*_b55_a*_d*_i*
- @bond:2-80 @atom:*_b2_a*_d*_i* @atom:*_b80_a*_d*_i*
- @bond:3-3 @atom:*_b3_a*_d*_i* @atom:*_b3_a*_d*_i*
- @bond:3-4 @atom:*_b3_a*_d*_i* @atom:*_b4_a*_d*_i*
- @bond:3-5 @atom:*_b3_a*_d*_i* @atom:*_b5_a*_d*_i*
- @bond:3-6 @atom:*_b3_a*_d*_i* @atom:*_b6_a*_d*_i*
- @bond:3-10 @atom:*_b3_a*_d*_i* @atom:*_b10_a*_d*_i*
- @bond:3-12 @atom:*_b3_a*_d*_i* @atom:*_b12_a*_d*_i*
- @bond:3-13 @atom:*_b3_a*_d*_i* @atom:*_b13_a*_d*_i*
- @bond:3-19 @atom:*_b3_a*_d*_i* @atom:*_b19_a*_d*_i*
- @bond:3-20 @atom:*_b3_a*_d*_i* @atom:*_b20_a*_d*_i*
- @bond:3-21 @atom:*_b3_a*_d*_i* @atom:*_b21_a*_d*_i*
- @bond:3-24 @atom:*_b3_a*_d*_i* @atom:*_b24_a*_d*_i*
- @bond:3-44 @atom:*_b3_a*_d*_i* @atom:*_b44_a*_d*_i*
- @bond:3-46 @atom:*_b3_a*_d*_i* @atom:*_b46_a*_d*_i*
- @bond:3-47 @atom:*_b3_a*_d*_i* @atom:*_b47_a*_d*_i*
- @bond:3-48 @atom:*_b3_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:3-50 @atom:*_b3_a*_d*_i* @atom:*_b50_a*_d*_i*
- @bond:3-52 @atom:*_b3_a*_d*_i* @atom:*_b52_a*_d*_i*
- @bond:3-56 @atom:*_b3_a*_d*_i* @atom:*_b56_a*_d*_i*
- @bond:3-57 @atom:*_b3_a*_d*_i* @atom:*_b57_a*_d*_i*
- @bond:3-60 @atom:*_b3_a*_d*_i* @atom:*_b60_a*_d*_i*
- @bond:3-65 @atom:*_b3_a*_d*_i* @atom:*_b65_a*_d*_i*
- @bond:3-84 @atom:*_b3_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:3-86 @atom:*_b3_a*_d*_i* @atom:*_b86_a*_d*_i*
- @bond:3-105 @atom:*_b3_a*_d*_i* @atom:*_b105_a*_d*_i*
- @bond:3-107 @atom:*_b3_a*_d*_i* @atom:*_b107_a*_d*_i*
- @bond:4-25 @atom:*_b4_a*_d*_i* @atom:*_b25_a*_d*_i*
- @bond:4-64 @atom:*_b4_a*_d*_i* @atom:*_b64_a*_d*_i*
- @bond:4-89 @atom:*_b4_a*_d*_i* @atom:*_b89_a*_d*_i*
- @bond:4-110 @atom:*_b4_a*_d*_i* @atom:*_b110_a*_d*_i*
- @bond:5-6 @atom:*_b5_a*_d*_i* @atom:*_b6_a*_d*_i*
- @bond:5-7 @atom:*_b5_a*_d*_i* @atom:*_b7_a*_d*_i*
- @bond:5-10 @atom:*_b5_a*_d*_i* @atom:*_b10_a*_d*_i*
- @bond:5-13 @atom:*_b5_a*_d*_i* @atom:*_b13_a*_d*_i*
- @bond:5-20 @atom:*_b5_a*_d*_i* @atom:*_b20_a*_d*_i*
- @bond:5-24 @atom:*_b5_a*_d*_i* @atom:*_b24_a*_d*_i*
- @bond:5-25 @atom:*_b5_a*_d*_i* @atom:*_b25_a*_d*_i*
- @bond:5-44 @atom:*_b5_a*_d*_i* @atom:*_b44_a*_d*_i*
- @bond:5-47 @atom:*_b5_a*_d*_i* @atom:*_b47_a*_d*_i*
- @bond:5-48 @atom:*_b5_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:5-51 @atom:*_b5_a*_d*_i* @atom:*_b51_a*_d*_i*
- @bond:5-64 @atom:*_b5_a*_d*_i* @atom:*_b64_a*_d*_i*
- @bond:5-79 @atom:*_b5_a*_d*_i* @atom:*_b79_a*_d*_i*
- @bond:5-106 @atom:*_b5_a*_d*_i* @atom:*_b106_a*_d*_i*
- @bond:5-108 @atom:*_b5_a*_d*_i* @atom:*_b108_a*_d*_i*
- @bond:6-6 @atom:*_b6_a*_d*_i* @atom:*_b6_a*_d*_i*
- @bond:6-10 @atom:*_b6_a*_d*_i* @atom:*_b10_a*_d*_i*
- @bond:6-11 @atom:*_b6_a*_d*_i* @atom:*_b11_a*_d*_i*
- @bond:6-13 @atom:*_b6_a*_d*_i* @atom:*_b13_a*_d*_i*
- @bond:6-14 @atom:*_b6_a*_d*_i* @atom:*_b14_a*_d*_i*
- @bond:6-15 @atom:*_b6_a*_d*_i* @atom:*_b15_a*_d*_i*
- @bond:6-16 @atom:*_b6_a*_d*_i* @atom:*_b16_a*_d*_i*
- @bond:6-20 @atom:*_b6_a*_d*_i* @atom:*_b20_a*_d*_i*
- @bond:6-24 @atom:*_b6_a*_d*_i* @atom:*_b24_a*_d*_i*
- @bond:6-44 @atom:*_b6_a*_d*_i* @atom:*_b44_a*_d*_i*
- @bond:6-47 @atom:*_b6_a*_d*_i* @atom:*_b47_a*_d*_i*
- @bond:6-51 @atom:*_b6_a*_d*_i* @atom:*_b51_a*_d*_i*
- @bond:6-53 @atom:*_b6_a*_d*_i* @atom:*_b53_a*_d*_i*
- @bond:6-55 @atom:*_b6_a*_d*_i* @atom:*_b55_a*_d*_i*
- @bond:6-79 @atom:*_b6_a*_d*_i* @atom:*_b79_a*_d*_i*
- @bond:6-105 @atom:*_b6_a*_d*_i* @atom:*_b105_a*_d*_i*
- @bond:7-20 @atom:*_b7_a*_d*_i* @atom:*_b20_a*_d*_i*
- @bond:7-25 @atom:*_b7_a*_d*_i* @atom:*_b25_a*_d*_i*
- @bond:9-9 @atom:*_b9_a*_d*_i* @atom:*_b9_a*_d*_i*
- @bond:9-11 @atom:*_b9_a*_d*_i* @atom:*_b11_a*_d*_i*
- @bond:9-14 @atom:*_b9_a*_d*_i* @atom:*_b14_a*_d*_i*
- @bond:10-10 @atom:*_b10_a*_d*_i* @atom:*_b10_a*_d*_i*
- @bond:10-11 @atom:*_b10_a*_d*_i* @atom:*_b11_a*_d*_i*
- @bond:10-14 @atom:*_b10_a*_d*_i* @atom:*_b14_a*_d*_i*
- @bond:10-20 @atom:*_b10_a*_d*_i* @atom:*_b20_a*_d*_i*
- @bond:10-24 @atom:*_b10_a*_d*_i* @atom:*_b24_a*_d*_i*
- @bond:10-44 @atom:*_b10_a*_d*_i* @atom:*_b44_a*_d*_i*
- @bond:10-105 @atom:*_b10_a*_d*_i* @atom:*_b105_a*_d*_i*
- @bond:11-11 @atom:*_b11_a*_d*_i* @atom:*_b11_a*_d*_i*
- @bond:11-13 @atom:*_b11_a*_d*_i* @atom:*_b13_a*_d*_i*
- @bond:11-14 @atom:*_b11_a*_d*_i* @atom:*_b14_a*_d*_i*
- @bond:11-79 @atom:*_b11_a*_d*_i* @atom:*_b79_a*_d*_i*
- @bond:12-12 @atom:*_b12_a*_d*_i* @atom:*_b12_a*_d*_i*
- @bond:12-48 @atom:*_b12_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:12-60 @atom:*_b12_a*_d*_i* @atom:*_b60_a*_d*_i*
- @bond:12-81 @atom:*_b12_a*_d*_i* @atom:*_b81_a*_d*_i*
- @bond:13-13 @atom:*_b13_a*_d*_i* @atom:*_b13_a*_d*_i*
- @bond:13-14 @atom:*_b13_a*_d*_i* @atom:*_b14_a*_d*_i*
- @bond:13-15 @atom:*_b13_a*_d*_i* @atom:*_b15_a*_d*_i*
- @bond:13-16 @atom:*_b13_a*_d*_i* @atom:*_b16_a*_d*_i*
- @bond:13-18 @atom:*_b13_a*_d*_i* @atom:*_b18_a*_d*_i*
- @bond:13-19 @atom:*_b13_a*_d*_i* @atom:*_b19_a*_d*_i*
- @bond:13-20 @atom:*_b13_a*_d*_i* @atom:*_b20_a*_d*_i*
- @bond:13-21 @atom:*_b13_a*_d*_i* @atom:*_b21_a*_d*_i*
- @bond:13-22 @atom:*_b13_a*_d*_i* @atom:*_b22_a*_d*_i*
- @bond:13-24 @atom:*_b13_a*_d*_i* @atom:*_b24_a*_d*_i*
- @bond:13-25 @atom:*_b13_a*_d*_i* @atom:*_b25_a*_d*_i*
- @bond:13-44 @atom:*_b13_a*_d*_i* @atom:*_b44_a*_d*_i*
- @bond:13-46 @atom:*_b13_a*_d*_i* @atom:*_b46_a*_d*_i*
- @bond:13-47 @atom:*_b13_a*_d*_i* @atom:*_b47_a*_d*_i*
- @bond:13-48 @atom:*_b13_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:13-50 @atom:*_b13_a*_d*_i* @atom:*_b50_a*_d*_i*
- @bond:13-51 @atom:*_b13_a*_d*_i* @atom:*_b51_a*_d*_i*
- @bond:13-53 @atom:*_b13_a*_d*_i* @atom:*_b53_a*_d*_i*
- @bond:13-55 @atom:*_b13_a*_d*_i* @atom:*_b55_a*_d*_i*
- @bond:13-56 @atom:*_b13_a*_d*_i* @atom:*_b56_a*_d*_i*
- @bond:13-57 @atom:*_b13_a*_d*_i* @atom:*_b57_a*_d*_i*
- @bond:13-60 @atom:*_b13_a*_d*_i* @atom:*_b60_a*_d*_i*
- @bond:13-64 @atom:*_b13_a*_d*_i* @atom:*_b64_a*_d*_i*
- @bond:13-65 @atom:*_b13_a*_d*_i* @atom:*_b65_a*_d*_i*
- @bond:13-66 @atom:*_b13_a*_d*_i* @atom:*_b66_a*_d*_i*
- @bond:13-79 @atom:*_b13_a*_d*_i* @atom:*_b79_a*_d*_i*
- @bond:13-80 @atom:*_b13_a*_d*_i* @atom:*_b80_a*_d*_i*
- @bond:13-83 @atom:*_b13_a*_d*_i* @atom:*_b83_a*_d*_i*
- @bond:13-84 @atom:*_b13_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:13-85 @atom:*_b13_a*_d*_i* @atom:*_b85_a*_d*_i*
- @bond:13-87 @atom:*_b13_a*_d*_i* @atom:*_b87_a*_d*_i*
- @bond:13-90 @atom:*_b13_a*_d*_i* @atom:*_b90_a*_d*_i*
- @bond:13-91 @atom:*_b13_a*_d*_i* @atom:*_b91_a*_d*_i*
- @bond:13-95 @atom:*_b13_a*_d*_i* @atom:*_b95_a*_d*_i*
- @bond:13-101 @atom:*_b13_a*_d*_i* @atom:*_b101_a*_d*_i*
- @bond:13-102 @atom:*_b13_a*_d*_i* @atom:*_b102_a*_d*_i*
- @bond:13-104 @atom:*_b13_a*_d*_i* @atom:*_b104_a*_d*_i*
- @bond:13-105 @atom:*_b13_a*_d*_i* @atom:*_b105_a*_d*_i*
- @bond:13-107 @atom:*_b13_a*_d*_i* @atom:*_b107_a*_d*_i*
- @bond:13-108 @atom:*_b13_a*_d*_i* @atom:*_b108_a*_d*_i*
- @bond:13-109 @atom:*_b13_a*_d*_i* @atom:*_b109_a*_d*_i*
- @bond:14-14 @atom:*_b14_a*_d*_i* @atom:*_b14_a*_d*_i*
- @bond:15-17 @atom:*_b15_a*_d*_i* @atom:*_b17_a*_d*_i*
- @bond:15-48 @atom:*_b15_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:16-16 @atom:*_b16_a*_d*_i* @atom:*_b16_a*_d*_i*
- @bond:16-19 @atom:*_b16_a*_d*_i* @atom:*_b19_a*_d*_i*
- @bond:16-24 @atom:*_b16_a*_d*_i* @atom:*_b24_a*_d*_i*
- @bond:16-25 @atom:*_b16_a*_d*_i* @atom:*_b25_a*_d*_i*
- @bond:16-47 @atom:*_b16_a*_d*_i* @atom:*_b47_a*_d*_i*
- @bond:16-48 @atom:*_b16_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:16-61 @atom:*_b16_a*_d*_i* @atom:*_b61_a*_d*_i*
- @bond:16-82 @atom:*_b16_a*_d*_i* @atom:*_b82_a*_d*_i*
- @bond:16-84 @atom:*_b16_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:16-91 @atom:*_b16_a*_d*_i* @atom:*_b91_a*_d*_i*
- @bond:16-108 @atom:*_b16_a*_d*_i* @atom:*_b108_a*_d*_i*
- @bond:17-25 @atom:*_b17_a*_d*_i* @atom:*_b25_a*_d*_i*
- @bond:18-18 @atom:*_b18_a*_d*_i* @atom:*_b18_a*_d*_i*
- @bond:18-19 @atom:*_b18_a*_d*_i* @atom:*_b19_a*_d*_i*
- @bond:18-48 @atom:*_b18_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:18-56 @atom:*_b18_a*_d*_i* @atom:*_b56_a*_d*_i*
- @bond:19-19 @atom:*_b19_a*_d*_i* @atom:*_b19_a*_d*_i*
- @bond:19-21 @atom:*_b19_a*_d*_i* @atom:*_b21_a*_d*_i*
- @bond:19-46 @atom:*_b19_a*_d*_i* @atom:*_b46_a*_d*_i*
- @bond:19-47 @atom:*_b19_a*_d*_i* @atom:*_b47_a*_d*_i*
- @bond:19-48 @atom:*_b19_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:19-50 @atom:*_b19_a*_d*_i* @atom:*_b50_a*_d*_i*
- @bond:19-65 @atom:*_b19_a*_d*_i* @atom:*_b65_a*_d*_i*
- @bond:19-88 @atom:*_b19_a*_d*_i* @atom:*_b88_a*_d*_i*
- @bond:19-91 @atom:*_b19_a*_d*_i* @atom:*_b91_a*_d*_i*
- @bond:20-20 @atom:*_b20_a*_d*_i* @atom:*_b20_a*_d*_i*
- @bond:20-21 @atom:*_b20_a*_d*_i* @atom:*_b21_a*_d*_i*
- @bond:20-24 @atom:*_b20_a*_d*_i* @atom:*_b24_a*_d*_i*
- @bond:20-25 @atom:*_b20_a*_d*_i* @atom:*_b25_a*_d*_i*
- @bond:20-44 @atom:*_b20_a*_d*_i* @atom:*_b44_a*_d*_i*
- @bond:20-47 @atom:*_b20_a*_d*_i* @atom:*_b47_a*_d*_i*
- @bond:20-48 @atom:*_b20_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:20-51 @atom:*_b20_a*_d*_i* @atom:*_b51_a*_d*_i*
- @bond:20-60 @atom:*_b20_a*_d*_i* @atom:*_b60_a*_d*_i*
- @bond:20-61 @atom:*_b20_a*_d*_i* @atom:*_b61_a*_d*_i*
- @bond:20-64 @atom:*_b20_a*_d*_i* @atom:*_b64_a*_d*_i*
- @bond:20-82 @atom:*_b20_a*_d*_i* @atom:*_b82_a*_d*_i*
- @bond:20-84 @atom:*_b20_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:20-108 @atom:*_b20_a*_d*_i* @atom:*_b108_a*_d*_i*
- @bond:21-25 @atom:*_b21_a*_d*_i* @atom:*_b25_a*_d*_i*
- @bond:21-47 @atom:*_b21_a*_d*_i* @atom:*_b47_a*_d*_i*
- @bond:21-48 @atom:*_b21_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:21-82 @atom:*_b21_a*_d*_i* @atom:*_b82_a*_d*_i*
- @bond:21-83 @atom:*_b21_a*_d*_i* @atom:*_b83_a*_d*_i*
- @bond:21-84 @atom:*_b21_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:21-87 @atom:*_b21_a*_d*_i* @atom:*_b87_a*_d*_i*
- @bond:21-88 @atom:*_b21_a*_d*_i* @atom:*_b88_a*_d*_i*
- @bond:21-108 @atom:*_b21_a*_d*_i* @atom:*_b108_a*_d*_i*
- @bond:22-23 @atom:*_b22_a*_d*_i* @atom:*_b23_a*_d*_i*
- @bond:22-25 @atom:*_b22_a*_d*_i* @atom:*_b25_a*_d*_i*
- @bond:23-25 @atom:*_b23_a*_d*_i* @atom:*_b25_a*_d*_i*
- @bond:23-79 @atom:*_b23_a*_d*_i* @atom:*_b79_a*_d*_i*
- @bond:24-25 @atom:*_b24_a*_d*_i* @atom:*_b25_a*_d*_i*
- @bond:24-45 @atom:*_b24_a*_d*_i* @atom:*_b45_a*_d*_i*
- @bond:24-48 @atom:*_b24_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:24-59 @atom:*_b24_a*_d*_i* @atom:*_b59_a*_d*_i*
- @bond:24-79 @atom:*_b24_a*_d*_i* @atom:*_b79_a*_d*_i*
- @bond:24-84 @atom:*_b24_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:24-88 @atom:*_b24_a*_d*_i* @atom:*_b88_a*_d*_i*
- @bond:24-91 @atom:*_b24_a*_d*_i* @atom:*_b91_a*_d*_i*
- @bond:24-103 @atom:*_b24_a*_d*_i* @atom:*_b103_a*_d*_i*
- @bond:24-106 @atom:*_b24_a*_d*_i* @atom:*_b106_a*_d*_i*
- @bond:25-25 @atom:*_b25_a*_d*_i* @atom:*_b25_a*_d*_i*
- @bond:25-44 @atom:*_b25_a*_d*_i* @atom:*_b44_a*_d*_i*
- @bond:25-45 @atom:*_b25_a*_d*_i* @atom:*_b45_a*_d*_i*
- @bond:25-46 @atom:*_b25_a*_d*_i* @atom:*_b46_a*_d*_i*
- @bond:25-47 @atom:*_b25_a*_d*_i* @atom:*_b47_a*_d*_i*
- @bond:25-48 @atom:*_b25_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:25-49 @atom:*_b25_a*_d*_i* @atom:*_b49_a*_d*_i*
- @bond:25-53 @atom:*_b25_a*_d*_i* @atom:*_b53_a*_d*_i*
- @bond:25-56 @atom:*_b25_a*_d*_i* @atom:*_b56_a*_d*_i*
- @bond:25-61 @atom:*_b25_a*_d*_i* @atom:*_b61_a*_d*_i*
- @bond:25-65 @atom:*_b25_a*_d*_i* @atom:*_b65_a*_d*_i*
- @bond:25-103 @atom:*_b25_a*_d*_i* @atom:*_b103_a*_d*_i*
- @bond:31-32 @atom:*_b31_a*_d*_i* @atom:*_b32_a*_d*_i*
- @bond:31-33 @atom:*_b31_a*_d*_i* @atom:*_b33_a*_d*_i*
- @bond:31-106 @atom:*_b31_a*_d*_i* @atom:*_b106_a*_d*_i*
- @bond:34-35 @atom:*_b34_a*_d*_i* @atom:*_b35_a*_d*_i*
- @bond:36-37 @atom:*_b36_a*_d*_i* @atom:*_b37_a*_d*_i*
- @bond:36-38 @atom:*_b36_a*_d*_i* @atom:*_b38_a*_d*_i*
- @bond:39-40 @atom:*_b39_a*_d*_i* @atom:*_b40_a*_d*_i*
- @bond:39-41 @atom:*_b39_a*_d*_i* @atom:*_b41_a*_d*_i*
- @bond:42-43 @atom:*_b42_a*_d*_i* @atom:*_b43_a*_d*_i*
- @bond:44-44 @atom:*_b44_a*_d*_i* @atom:*_b44_a*_d*_i*
- @bond:44-45 @atom:*_b44_a*_d*_i* @atom:*_b45_a*_d*_i*
- @bond:44-48 @atom:*_b44_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:44-79 @atom:*_b44_a*_d*_i* @atom:*_b79_a*_d*_i*
- @bond:44-91 @atom:*_b44_a*_d*_i* @atom:*_b91_a*_d*_i*
- @bond:44-108 @atom:*_b44_a*_d*_i* @atom:*_b108_a*_d*_i*
- @bond:45-53 @atom:*_b45_a*_d*_i* @atom:*_b53_a*_d*_i*
- @bond:45-55 @atom:*_b45_a*_d*_i* @atom:*_b55_a*_d*_i*
- @bond:45-56 @atom:*_b45_a*_d*_i* @atom:*_b56_a*_d*_i*
- @bond:45-57 @atom:*_b45_a*_d*_i* @atom:*_b57_a*_d*_i*
- @bond:45-101 @atom:*_b45_a*_d*_i* @atom:*_b101_a*_d*_i*
- @bond:45-105 @atom:*_b45_a*_d*_i* @atom:*_b105_a*_d*_i*
- @bond:45-108 @atom:*_b45_a*_d*_i* @atom:*_b108_a*_d*_i*
- @bond:46-47 @atom:*_b46_a*_d*_i* @atom:*_b47_a*_d*_i*
- @bond:46-50 @atom:*_b46_a*_d*_i* @atom:*_b50_a*_d*_i*
- @bond:46-51 @atom:*_b46_a*_d*_i* @atom:*_b51_a*_d*_i*
- @bond:46-80 @atom:*_b46_a*_d*_i* @atom:*_b80_a*_d*_i*
- @bond:46-91 @atom:*_b46_a*_d*_i* @atom:*_b91_a*_d*_i*
- @bond:46-95 @atom:*_b46_a*_d*_i* @atom:*_b95_a*_d*_i*
- @bond:46-108 @atom:*_b46_a*_d*_i* @atom:*_b108_a*_d*_i*
- @bond:46-109 @atom:*_b46_a*_d*_i* @atom:*_b109_a*_d*_i*
- @bond:47-47 @atom:*_b47_a*_d*_i* @atom:*_b47_a*_d*_i*
- @bond:47-48 @atom:*_b47_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:47-50 @atom:*_b47_a*_d*_i* @atom:*_b50_a*_d*_i*
- @bond:47-57 @atom:*_b47_a*_d*_i* @atom:*_b57_a*_d*_i*
- @bond:47-58 @atom:*_b47_a*_d*_i* @atom:*_b58_a*_d*_i*
- @bond:47-65 @atom:*_b47_a*_d*_i* @atom:*_b65_a*_d*_i*
- @bond:47-66 @atom:*_b47_a*_d*_i* @atom:*_b66_a*_d*_i*
- @bond:47-86 @atom:*_b47_a*_d*_i* @atom:*_b86_a*_d*_i*
- @bond:47-91 @atom:*_b47_a*_d*_i* @atom:*_b91_a*_d*_i*
- @bond:47-105 @atom:*_b47_a*_d*_i* @atom:*_b105_a*_d*_i*
- @bond:47-110 @atom:*_b47_a*_d*_i* @atom:*_b110_a*_d*_i*
- @bond:48-48 @atom:*_b48_a*_d*_i* @atom:*_b48_a*_d*_i*
- @bond:48-49 @atom:*_b48_a*_d*_i* @atom:*_b49_a*_d*_i*
- @bond:48-50 @atom:*_b48_a*_d*_i* @atom:*_b50_a*_d*_i*
- @bond:48-53 @atom:*_b48_a*_d*_i* @atom:*_b53_a*_d*_i*
- @bond:48-55 @atom:*_b48_a*_d*_i* @atom:*_b55_a*_d*_i*
- @bond:48-56 @atom:*_b48_a*_d*_i* @atom:*_b56_a*_d*_i*
- @bond:48-57 @atom:*_b48_a*_d*_i* @atom:*_b57_a*_d*_i*
- @bond:48-60 @atom:*_b48_a*_d*_i* @atom:*_b60_a*_d*_i*
- @bond:48-61 @atom:*_b48_a*_d*_i* @atom:*_b61_a*_d*_i*
- @bond:48-64 @atom:*_b48_a*_d*_i* @atom:*_b64_a*_d*_i*
- @bond:48-65 @atom:*_b48_a*_d*_i* @atom:*_b65_a*_d*_i*
- @bond:48-66 @atom:*_b48_a*_d*_i* @atom:*_b66_a*_d*_i*
- @bond:48-79 @atom:*_b48_a*_d*_i* @atom:*_b79_a*_d*_i*
- @bond:48-81 @atom:*_b48_a*_d*_i* @atom:*_b81_a*_d*_i*
- @bond:48-84 @atom:*_b48_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:48-86 @atom:*_b48_a*_d*_i* @atom:*_b86_a*_d*_i*
- @bond:48-88 @atom:*_b48_a*_d*_i* @atom:*_b88_a*_d*_i*
- @bond:48-91 @atom:*_b48_a*_d*_i* @atom:*_b91_a*_d*_i*
- @bond:48-101 @atom:*_b48_a*_d*_i* @atom:*_b101_a*_d*_i*
- @bond:48-102 @atom:*_b48_a*_d*_i* @atom:*_b102_a*_d*_i*
- @bond:48-109 @atom:*_b48_a*_d*_i* @atom:*_b109_a*_d*_i*
- @bond:49-59 @atom:*_b49_a*_d*_i* @atom:*_b59_a*_d*_i*
- @bond:49-62 @atom:*_b49_a*_d*_i* @atom:*_b62_a*_d*_i*
- @bond:49-82 @atom:*_b49_a*_d*_i* @atom:*_b82_a*_d*_i*
- @bond:49-83 @atom:*_b49_a*_d*_i* @atom:*_b83_a*_d*_i*
- @bond:49-84 @atom:*_b49_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:49-85 @atom:*_b49_a*_d*_i* @atom:*_b85_a*_d*_i*
- @bond:49-87 @atom:*_b49_a*_d*_i* @atom:*_b87_a*_d*_i*
- @bond:49-88 @atom:*_b49_a*_d*_i* @atom:*_b88_a*_d*_i*
- @bond:50-50 @atom:*_b50_a*_d*_i* @atom:*_b50_a*_d*_i*
- @bond:50-56 @atom:*_b50_a*_d*_i* @atom:*_b56_a*_d*_i*
- @bond:50-84 @atom:*_b50_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:50-109 @atom:*_b50_a*_d*_i* @atom:*_b109_a*_d*_i*
- @bond:51-105 @atom:*_b51_a*_d*_i* @atom:*_b105_a*_d*_i*
- @bond:52-64 @atom:*_b52_a*_d*_i* @atom:*_b64_a*_d*_i*
- @bond:53-54 @atom:*_b53_a*_d*_i* @atom:*_b54_a*_d*_i*
- @bond:54-55 @atom:*_b54_a*_d*_i* @atom:*_b55_a*_d*_i*
- @bond:55-59 @atom:*_b55_a*_d*_i* @atom:*_b59_a*_d*_i*
- @bond:55-82 @atom:*_b55_a*_d*_i* @atom:*_b82_a*_d*_i*
- @bond:56-56 @atom:*_b56_a*_d*_i* @atom:*_b56_a*_d*_i*
- @bond:56-59 @atom:*_b56_a*_d*_i* @atom:*_b59_a*_d*_i*
- @bond:56-60 @atom:*_b56_a*_d*_i* @atom:*_b60_a*_d*_i*
- @bond:56-82 @atom:*_b56_a*_d*_i* @atom:*_b82_a*_d*_i*
- @bond:56-86 @atom:*_b56_a*_d*_i* @atom:*_b86_a*_d*_i*
- @bond:56-103 @atom:*_b56_a*_d*_i* @atom:*_b103_a*_d*_i*
- @bond:56-109 @atom:*_b56_a*_d*_i* @atom:*_b109_a*_d*_i*
- @bond:57-60 @atom:*_b57_a*_d*_i* @atom:*_b60_a*_d*_i*
- @bond:57-61 @atom:*_b57_a*_d*_i* @atom:*_b61_a*_d*_i*
- @bond:57-62 @atom:*_b57_a*_d*_i* @atom:*_b62_a*_d*_i*
- @bond:57-81 @atom:*_b57_a*_d*_i* @atom:*_b81_a*_d*_i*
- @bond:57-82 @atom:*_b57_a*_d*_i* @atom:*_b82_a*_d*_i*
- @bond:57-84 @atom:*_b57_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:57-85 @atom:*_b57_a*_d*_i* @atom:*_b85_a*_d*_i*
- @bond:57-86 @atom:*_b57_a*_d*_i* @atom:*_b86_a*_d*_i*
- @bond:58-83 @atom:*_b58_a*_d*_i* @atom:*_b83_a*_d*_i*
- @bond:58-84 @atom:*_b58_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:59-63 @atom:*_b59_a*_d*_i* @atom:*_b63_a*_d*_i*
- @bond:60-60 @atom:*_b60_a*_d*_i* @atom:*_b60_a*_d*_i*
- @bond:60-61 @atom:*_b60_a*_d*_i* @atom:*_b61_a*_d*_i*
- @bond:60-80 @atom:*_b60_a*_d*_i* @atom:*_b80_a*_d*_i*
- @bond:60-81 @atom:*_b60_a*_d*_i* @atom:*_b81_a*_d*_i*
- @bond:60-87 @atom:*_b60_a*_d*_i* @atom:*_b87_a*_d*_i*
- @bond:60-105 @atom:*_b60_a*_d*_i* @atom:*_b105_a*_d*_i*
- @bond:61-61 @atom:*_b61_a*_d*_i* @atom:*_b61_a*_d*_i*
- @bond:61-62 @atom:*_b61_a*_d*_i* @atom:*_b62_a*_d*_i*
- @bond:61-82 @atom:*_b61_a*_d*_i* @atom:*_b82_a*_d*_i*
- @bond:61-83 @atom:*_b61_a*_d*_i* @atom:*_b83_a*_d*_i*
- @bond:61-84 @atom:*_b61_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:61-88 @atom:*_b61_a*_d*_i* @atom:*_b88_a*_d*_i*
- @bond:62-63 @atom:*_b62_a*_d*_i* @atom:*_b63_a*_d*_i*
- @bond:62-105 @atom:*_b62_a*_d*_i* @atom:*_b105_a*_d*_i*
- @bond:63-82 @atom:*_b63_a*_d*_i* @atom:*_b82_a*_d*_i*
- @bond:64-108 @atom:*_b64_a*_d*_i* @atom:*_b108_a*_d*_i*
- @bond:65-82 @atom:*_b65_a*_d*_i* @atom:*_b82_a*_d*_i*
- @bond:65-83 @atom:*_b65_a*_d*_i* @atom:*_b83_a*_d*_i*
- @bond:65-84 @atom:*_b65_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:65-87 @atom:*_b65_a*_d*_i* @atom:*_b87_a*_d*_i*
- @bond:65-88 @atom:*_b65_a*_d*_i* @atom:*_b88_a*_d*_i*
- @bond:65-108 @atom:*_b65_a*_d*_i* @atom:*_b108_a*_d*_i*
- @bond:66-82 @atom:*_b66_a*_d*_i* @atom:*_b82_a*_d*_i*
- @bond:66-83 @atom:*_b66_a*_d*_i* @atom:*_b83_a*_d*_i*
- @bond:66-84 @atom:*_b66_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:66-87 @atom:*_b66_a*_d*_i* @atom:*_b87_a*_d*_i*
- @bond:66-88 @atom:*_b66_a*_d*_i* @atom:*_b88_a*_d*_i*
- @bond:66-108 @atom:*_b66_a*_d*_i* @atom:*_b108_a*_d*_i*
- @bond:77-78 @atom:*_b77_a*_d*_i* @atom:*_b78_a*_d*_i*
- @bond:80-84 @atom:*_b80_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:82-86 @atom:*_b82_a*_d*_i* @atom:*_b86_a*_d*_i*
- @bond:82-87 @atom:*_b82_a*_d*_i* @atom:*_b87_a*_d*_i*
- @bond:83-84 @atom:*_b83_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:83-86 @atom:*_b83_a*_d*_i* @atom:*_b86_a*_d*_i*
- @bond:84-84 @atom:*_b84_a*_d*_i* @atom:*_b84_a*_d*_i*
- @bond:84-86 @atom:*_b84_a*_d*_i* @atom:*_b86_a*_d*_i*
- @bond:84-87 @atom:*_b84_a*_d*_i* @atom:*_b87_a*_d*_i*
- @bond:84-88 @atom:*_b84_a*_d*_i* @atom:*_b88_a*_d*_i*
- @bond:85-85 @atom:*_b85_a*_d*_i* @atom:*_b85_a*_d*_i*
- @bond:86-86 @atom:*_b86_a*_d*_i* @atom:*_b86_a*_d*_i*
- @bond:86-87 @atom:*_b86_a*_d*_i* @atom:*_b87_a*_d*_i*
- @bond:86-88 @atom:*_b86_a*_d*_i* @atom:*_b88_a*_d*_i*
- @bond:87-87 @atom:*_b87_a*_d*_i* @atom:*_b87_a*_d*_i*
- @bond:87-88 @atom:*_b87_a*_d*_i* @atom:*_b88_a*_d*_i*
- @bond:89-90 @atom:*_b89_a*_d*_i* @atom:*_b90_a*_d*_i*
- @bond:89-91 @atom:*_b89_a*_d*_i* @atom:*_b91_a*_d*_i*
- @bond:90-91 @atom:*_b90_a*_d*_i* @atom:*_b91_a*_d*_i*
- @bond:91-91 @atom:*_b91_a*_d*_i* @atom:*_b91_a*_d*_i*
- @bond:102-103 @atom:*_b102_a*_d*_i* @atom:*_b103_a*_d*_i*
- @bond:108-108 @atom:*_b108_a*_d*_i* @atom:*_b108_a*_d*_i*
- @bond:109-109 @atom:*_b109_a*_d*_i* @atom:*_b109_a*_d*_i*
+ @bond:001_002 @atom:*_b001*_a*_d*_i* @atom:*_b002*_a*_d*_i*
+ @bond:001_003 @atom:*_b001*_a*_d*_i* @atom:*_b003*_a*_d*_i*
+ @bond:001_013 @atom:*_b001*_a*_d*_i* @atom:*_b013*_a*_d*_i*
+ @bond:001_019 @atom:*_b001*_a*_d*_i* @atom:*_b019*_a*_d*_i*
+ @bond:001_025 @atom:*_b001*_a*_d*_i* @atom:*_b025*_a*_d*_i*
+ @bond:001_047 @atom:*_b001*_a*_d*_i* @atom:*_b047*_a*_d*_i*
+ @bond:001_048 @atom:*_b001*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:001_082 @atom:*_b001*_a*_d*_i* @atom:*_b082*_a*_d*_i*
+ @bond:001_083 @atom:*_b001*_a*_d*_i* @atom:*_b083*_a*_d*_i*
+ @bond:001_084 @atom:*_b001*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:001_087 @atom:*_b001*_a*_d*_i* @atom:*_b087*_a*_d*_i*
+ @bond:001_088 @atom:*_b001*_a*_d*_i* @atom:*_b088*_a*_d*_i*
+ @bond:001_108 @atom:*_b001*_a*_d*_i* @atom:*_b108*_a*_d*_i*
+ @bond:002_002 @atom:*_b002*_a*_d*_i* @atom:*_b002*_a*_d*_i*
+ @bond:002_003 @atom:*_b002*_a*_d*_i* @atom:*_b003*_a*_d*_i*
+ @bond:002_005 @atom:*_b002*_a*_d*_i* @atom:*_b005*_a*_d*_i*
+ @bond:002_006 @atom:*_b002*_a*_d*_i* @atom:*_b006*_a*_d*_i*
+ @bond:002_010 @atom:*_b002*_a*_d*_i* @atom:*_b010*_a*_d*_i*
+ @bond:002_011 @atom:*_b002*_a*_d*_i* @atom:*_b011*_a*_d*_i*
+ @bond:002_012 @atom:*_b002*_a*_d*_i* @atom:*_b012*_a*_d*_i*
+ @bond:002_013 @atom:*_b002*_a*_d*_i* @atom:*_b013*_a*_d*_i*
+ @bond:002_014 @atom:*_b002*_a*_d*_i* @atom:*_b014*_a*_d*_i*
+ @bond:002_015 @atom:*_b002*_a*_d*_i* @atom:*_b015*_a*_d*_i*
+ @bond:002_016 @atom:*_b002*_a*_d*_i* @atom:*_b016*_a*_d*_i*
+ @bond:002_020 @atom:*_b002*_a*_d*_i* @atom:*_b020*_a*_d*_i*
+ @bond:002_024 @atom:*_b002*_a*_d*_i* @atom:*_b024*_a*_d*_i*
+ @bond:002_044 @atom:*_b002*_a*_d*_i* @atom:*_b044*_a*_d*_i*
+ @bond:002_048 @atom:*_b002*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:002_051 @atom:*_b002*_a*_d*_i* @atom:*_b051*_a*_d*_i*
+ @bond:002_053 @atom:*_b002*_a*_d*_i* @atom:*_b053*_a*_d*_i*
+ @bond:002_055 @atom:*_b002*_a*_d*_i* @atom:*_b055*_a*_d*_i*
+ @bond:002_080 @atom:*_b002*_a*_d*_i* @atom:*_b080*_a*_d*_i*
+ @bond:003_003 @atom:*_b003*_a*_d*_i* @atom:*_b003*_a*_d*_i*
+ @bond:003_004 @atom:*_b003*_a*_d*_i* @atom:*_b004*_a*_d*_i*
+ @bond:003_005 @atom:*_b003*_a*_d*_i* @atom:*_b005*_a*_d*_i*
+ @bond:003_006 @atom:*_b003*_a*_d*_i* @atom:*_b006*_a*_d*_i*
+ @bond:003_010 @atom:*_b003*_a*_d*_i* @atom:*_b010*_a*_d*_i*
+ @bond:003_012 @atom:*_b003*_a*_d*_i* @atom:*_b012*_a*_d*_i*
+ @bond:003_013 @atom:*_b003*_a*_d*_i* @atom:*_b013*_a*_d*_i*
+ @bond:003_019 @atom:*_b003*_a*_d*_i* @atom:*_b019*_a*_d*_i*
+ @bond:003_020 @atom:*_b003*_a*_d*_i* @atom:*_b020*_a*_d*_i*
+ @bond:003_021 @atom:*_b003*_a*_d*_i* @atom:*_b021*_a*_d*_i*
+ @bond:003_024 @atom:*_b003*_a*_d*_i* @atom:*_b024*_a*_d*_i*
+ @bond:003_044 @atom:*_b003*_a*_d*_i* @atom:*_b044*_a*_d*_i*
+ @bond:003_046 @atom:*_b003*_a*_d*_i* @atom:*_b046*_a*_d*_i*
+ @bond:003_047 @atom:*_b003*_a*_d*_i* @atom:*_b047*_a*_d*_i*
+ @bond:003_048 @atom:*_b003*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:003_050 @atom:*_b003*_a*_d*_i* @atom:*_b050*_a*_d*_i*
+ @bond:003_052 @atom:*_b003*_a*_d*_i* @atom:*_b052*_a*_d*_i*
+ @bond:003_056 @atom:*_b003*_a*_d*_i* @atom:*_b056*_a*_d*_i*
+ @bond:003_057 @atom:*_b003*_a*_d*_i* @atom:*_b057*_a*_d*_i*
+ @bond:003_060 @atom:*_b003*_a*_d*_i* @atom:*_b060*_a*_d*_i*
+ @bond:003_065 @atom:*_b003*_a*_d*_i* @atom:*_b065*_a*_d*_i*
+ @bond:003_084 @atom:*_b003*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:003_086 @atom:*_b003*_a*_d*_i* @atom:*_b086*_a*_d*_i*
+ @bond:003_105 @atom:*_b003*_a*_d*_i* @atom:*_b105*_a*_d*_i*
+ @bond:003_107 @atom:*_b003*_a*_d*_i* @atom:*_b107*_a*_d*_i*
+ @bond:004_025 @atom:*_b004*_a*_d*_i* @atom:*_b025*_a*_d*_i*
+ @bond:004_064 @atom:*_b004*_a*_d*_i* @atom:*_b064*_a*_d*_i*
+ @bond:004_089 @atom:*_b004*_a*_d*_i* @atom:*_b089*_a*_d*_i*
+ @bond:004_110 @atom:*_b004*_a*_d*_i* @atom:*_b110*_a*_d*_i*
+ @bond:005_006 @atom:*_b005*_a*_d*_i* @atom:*_b006*_a*_d*_i*
+ @bond:005_007 @atom:*_b005*_a*_d*_i* @atom:*_b007*_a*_d*_i*
+ @bond:005_010 @atom:*_b005*_a*_d*_i* @atom:*_b010*_a*_d*_i*
+ @bond:005_013 @atom:*_b005*_a*_d*_i* @atom:*_b013*_a*_d*_i*
+ @bond:005_020 @atom:*_b005*_a*_d*_i* @atom:*_b020*_a*_d*_i*
+ @bond:005_024 @atom:*_b005*_a*_d*_i* @atom:*_b024*_a*_d*_i*
+ @bond:005_025 @atom:*_b005*_a*_d*_i* @atom:*_b025*_a*_d*_i*
+ @bond:005_044 @atom:*_b005*_a*_d*_i* @atom:*_b044*_a*_d*_i*
+ @bond:005_047 @atom:*_b005*_a*_d*_i* @atom:*_b047*_a*_d*_i*
+ @bond:005_048 @atom:*_b005*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:005_051 @atom:*_b005*_a*_d*_i* @atom:*_b051*_a*_d*_i*
+ @bond:005_064 @atom:*_b005*_a*_d*_i* @atom:*_b064*_a*_d*_i*
+ @bond:005_079 @atom:*_b005*_a*_d*_i* @atom:*_b079*_a*_d*_i*
+ @bond:005_106 @atom:*_b005*_a*_d*_i* @atom:*_b106*_a*_d*_i*
+ @bond:005_108 @atom:*_b005*_a*_d*_i* @atom:*_b108*_a*_d*_i*
+ @bond:006_006 @atom:*_b006*_a*_d*_i* @atom:*_b006*_a*_d*_i*
+ @bond:006_010 @atom:*_b006*_a*_d*_i* @atom:*_b010*_a*_d*_i*
+ @bond:006_011 @atom:*_b006*_a*_d*_i* @atom:*_b011*_a*_d*_i*
+ @bond:006_013 @atom:*_b006*_a*_d*_i* @atom:*_b013*_a*_d*_i*
+ @bond:006_014 @atom:*_b006*_a*_d*_i* @atom:*_b014*_a*_d*_i*
+ @bond:006_015 @atom:*_b006*_a*_d*_i* @atom:*_b015*_a*_d*_i*
+ @bond:006_016 @atom:*_b006*_a*_d*_i* @atom:*_b016*_a*_d*_i*
+ @bond:006_020 @atom:*_b006*_a*_d*_i* @atom:*_b020*_a*_d*_i*
+ @bond:006_024 @atom:*_b006*_a*_d*_i* @atom:*_b024*_a*_d*_i*
+ @bond:006_044 @atom:*_b006*_a*_d*_i* @atom:*_b044*_a*_d*_i*
+ @bond:006_047 @atom:*_b006*_a*_d*_i* @atom:*_b047*_a*_d*_i*
+ @bond:006_051 @atom:*_b006*_a*_d*_i* @atom:*_b051*_a*_d*_i*
+ @bond:006_053 @atom:*_b006*_a*_d*_i* @atom:*_b053*_a*_d*_i*
+ @bond:006_055 @atom:*_b006*_a*_d*_i* @atom:*_b055*_a*_d*_i*
+ @bond:006_079 @atom:*_b006*_a*_d*_i* @atom:*_b079*_a*_d*_i*
+ @bond:006_105 @atom:*_b006*_a*_d*_i* @atom:*_b105*_a*_d*_i*
+ @bond:007_020 @atom:*_b007*_a*_d*_i* @atom:*_b020*_a*_d*_i*
+ @bond:007_025 @atom:*_b007*_a*_d*_i* @atom:*_b025*_a*_d*_i*
+ @bond:009_009 @atom:*_b009*_a*_d*_i* @atom:*_b009*_a*_d*_i*
+ @bond:009_011 @atom:*_b009*_a*_d*_i* @atom:*_b011*_a*_d*_i*
+ @bond:009_014 @atom:*_b009*_a*_d*_i* @atom:*_b014*_a*_d*_i*
+ @bond:010_010 @atom:*_b010*_a*_d*_i* @atom:*_b010*_a*_d*_i*
+ @bond:010_011 @atom:*_b010*_a*_d*_i* @atom:*_b011*_a*_d*_i*
+ @bond:010_014 @atom:*_b010*_a*_d*_i* @atom:*_b014*_a*_d*_i*
+ @bond:010_020 @atom:*_b010*_a*_d*_i* @atom:*_b020*_a*_d*_i*
+ @bond:010_024 @atom:*_b010*_a*_d*_i* @atom:*_b024*_a*_d*_i*
+ @bond:010_044 @atom:*_b010*_a*_d*_i* @atom:*_b044*_a*_d*_i*
+ @bond:010_105 @atom:*_b010*_a*_d*_i* @atom:*_b105*_a*_d*_i*
+ @bond:011_011 @atom:*_b011*_a*_d*_i* @atom:*_b011*_a*_d*_i*
+ @bond:011_013 @atom:*_b011*_a*_d*_i* @atom:*_b013*_a*_d*_i*
+ @bond:011_014 @atom:*_b011*_a*_d*_i* @atom:*_b014*_a*_d*_i*
+ @bond:011_079 @atom:*_b011*_a*_d*_i* @atom:*_b079*_a*_d*_i*
+ @bond:012_012 @atom:*_b012*_a*_d*_i* @atom:*_b012*_a*_d*_i*
+ @bond:012_048 @atom:*_b012*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:012_060 @atom:*_b012*_a*_d*_i* @atom:*_b060*_a*_d*_i*
+ @bond:012_081 @atom:*_b012*_a*_d*_i* @atom:*_b081*_a*_d*_i*
+ @bond:013_013 @atom:*_b013*_a*_d*_i* @atom:*_b013*_a*_d*_i*
+ @bond:013_014 @atom:*_b013*_a*_d*_i* @atom:*_b014*_a*_d*_i*
+ @bond:013_015 @atom:*_b013*_a*_d*_i* @atom:*_b015*_a*_d*_i*
+ @bond:013_016 @atom:*_b013*_a*_d*_i* @atom:*_b016*_a*_d*_i*
+ @bond:013_018 @atom:*_b013*_a*_d*_i* @atom:*_b018*_a*_d*_i*
+ @bond:013_019 @atom:*_b013*_a*_d*_i* @atom:*_b019*_a*_d*_i*
+ @bond:013_020 @atom:*_b013*_a*_d*_i* @atom:*_b020*_a*_d*_i*
+ @bond:013_021 @atom:*_b013*_a*_d*_i* @atom:*_b021*_a*_d*_i*
+ @bond:013_022 @atom:*_b013*_a*_d*_i* @atom:*_b022*_a*_d*_i*
+ @bond:013_024 @atom:*_b013*_a*_d*_i* @atom:*_b024*_a*_d*_i*
+ @bond:013_025 @atom:*_b013*_a*_d*_i* @atom:*_b025*_a*_d*_i*
+ @bond:013_044 @atom:*_b013*_a*_d*_i* @atom:*_b044*_a*_d*_i*
+ @bond:013_046 @atom:*_b013*_a*_d*_i* @atom:*_b046*_a*_d*_i*
+ @bond:013_047 @atom:*_b013*_a*_d*_i* @atom:*_b047*_a*_d*_i*
+ @bond:013_048 @atom:*_b013*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:013_050 @atom:*_b013*_a*_d*_i* @atom:*_b050*_a*_d*_i*
+ @bond:013_051 @atom:*_b013*_a*_d*_i* @atom:*_b051*_a*_d*_i*
+ @bond:013_053 @atom:*_b013*_a*_d*_i* @atom:*_b053*_a*_d*_i*
+ @bond:013_055 @atom:*_b013*_a*_d*_i* @atom:*_b055*_a*_d*_i*
+ @bond:013_056 @atom:*_b013*_a*_d*_i* @atom:*_b056*_a*_d*_i*
+ @bond:013_057 @atom:*_b013*_a*_d*_i* @atom:*_b057*_a*_d*_i*
+ @bond:013_060 @atom:*_b013*_a*_d*_i* @atom:*_b060*_a*_d*_i*
+ @bond:013_064 @atom:*_b013*_a*_d*_i* @atom:*_b064*_a*_d*_i*
+ @bond:013_065 @atom:*_b013*_a*_d*_i* @atom:*_b065*_a*_d*_i*
+ @bond:013_066 @atom:*_b013*_a*_d*_i* @atom:*_b066*_a*_d*_i*
+ @bond:013_079 @atom:*_b013*_a*_d*_i* @atom:*_b079*_a*_d*_i*
+ @bond:013_080 @atom:*_b013*_a*_d*_i* @atom:*_b080*_a*_d*_i*
+ @bond:013_083 @atom:*_b013*_a*_d*_i* @atom:*_b083*_a*_d*_i*
+ @bond:013_084 @atom:*_b013*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:013_085 @atom:*_b013*_a*_d*_i* @atom:*_b085*_a*_d*_i*
+ @bond:013_087 @atom:*_b013*_a*_d*_i* @atom:*_b087*_a*_d*_i*
+ @bond:013_090 @atom:*_b013*_a*_d*_i* @atom:*_b090*_a*_d*_i*
+ @bond:013_091 @atom:*_b013*_a*_d*_i* @atom:*_b091*_a*_d*_i*
+ @bond:013_095 @atom:*_b013*_a*_d*_i* @atom:*_b095*_a*_d*_i*
+ @bond:013_101 @atom:*_b013*_a*_d*_i* @atom:*_b101*_a*_d*_i*
+ @bond:013_102 @atom:*_b013*_a*_d*_i* @atom:*_b102*_a*_d*_i*
+ @bond:013_104 @atom:*_b013*_a*_d*_i* @atom:*_b104*_a*_d*_i*
+ @bond:013_105 @atom:*_b013*_a*_d*_i* @atom:*_b105*_a*_d*_i*
+ @bond:013_107 @atom:*_b013*_a*_d*_i* @atom:*_b107*_a*_d*_i*
+ @bond:013_108 @atom:*_b013*_a*_d*_i* @atom:*_b108*_a*_d*_i*
+ @bond:013_109 @atom:*_b013*_a*_d*_i* @atom:*_b109*_a*_d*_i*
+ @bond:014_014 @atom:*_b014*_a*_d*_i* @atom:*_b014*_a*_d*_i*
+ @bond:015_017 @atom:*_b015*_a*_d*_i* @atom:*_b017*_a*_d*_i*
+ @bond:015_048 @atom:*_b015*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:016_016 @atom:*_b016*_a*_d*_i* @atom:*_b016*_a*_d*_i*
+ @bond:016_019 @atom:*_b016*_a*_d*_i* @atom:*_b019*_a*_d*_i*
+ @bond:016_024 @atom:*_b016*_a*_d*_i* @atom:*_b024*_a*_d*_i*
+ @bond:016_025 @atom:*_b016*_a*_d*_i* @atom:*_b025*_a*_d*_i*
+ @bond:016_047 @atom:*_b016*_a*_d*_i* @atom:*_b047*_a*_d*_i*
+ @bond:016_048 @atom:*_b016*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:016_061 @atom:*_b016*_a*_d*_i* @atom:*_b061*_a*_d*_i*
+ @bond:016_082 @atom:*_b016*_a*_d*_i* @atom:*_b082*_a*_d*_i*
+ @bond:016_084 @atom:*_b016*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:016_091 @atom:*_b016*_a*_d*_i* @atom:*_b091*_a*_d*_i*
+ @bond:016_108 @atom:*_b016*_a*_d*_i* @atom:*_b108*_a*_d*_i*
+ @bond:017_025 @atom:*_b017*_a*_d*_i* @atom:*_b025*_a*_d*_i*
+ @bond:018_018 @atom:*_b018*_a*_d*_i* @atom:*_b018*_a*_d*_i*
+ @bond:018_019 @atom:*_b018*_a*_d*_i* @atom:*_b019*_a*_d*_i*
+ @bond:018_048 @atom:*_b018*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:018_056 @atom:*_b018*_a*_d*_i* @atom:*_b056*_a*_d*_i*
+ @bond:019_019 @atom:*_b019*_a*_d*_i* @atom:*_b019*_a*_d*_i*
+ @bond:019_021 @atom:*_b019*_a*_d*_i* @atom:*_b021*_a*_d*_i*
+ @bond:019_046 @atom:*_b019*_a*_d*_i* @atom:*_b046*_a*_d*_i*
+ @bond:019_047 @atom:*_b019*_a*_d*_i* @atom:*_b047*_a*_d*_i*
+ @bond:019_048 @atom:*_b019*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:019_050 @atom:*_b019*_a*_d*_i* @atom:*_b050*_a*_d*_i*
+ @bond:019_065 @atom:*_b019*_a*_d*_i* @atom:*_b065*_a*_d*_i*
+ @bond:019_088 @atom:*_b019*_a*_d*_i* @atom:*_b088*_a*_d*_i*
+ @bond:019_091 @atom:*_b019*_a*_d*_i* @atom:*_b091*_a*_d*_i*
+ @bond:020_020 @atom:*_b020*_a*_d*_i* @atom:*_b020*_a*_d*_i*
+ @bond:020_021 @atom:*_b020*_a*_d*_i* @atom:*_b021*_a*_d*_i*
+ @bond:020_024 @atom:*_b020*_a*_d*_i* @atom:*_b024*_a*_d*_i*
+ @bond:020_025 @atom:*_b020*_a*_d*_i* @atom:*_b025*_a*_d*_i*
+ @bond:020_044 @atom:*_b020*_a*_d*_i* @atom:*_b044*_a*_d*_i*
+ @bond:020_047 @atom:*_b020*_a*_d*_i* @atom:*_b047*_a*_d*_i*
+ @bond:020_048 @atom:*_b020*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:020_051 @atom:*_b020*_a*_d*_i* @atom:*_b051*_a*_d*_i*
+ @bond:020_060 @atom:*_b020*_a*_d*_i* @atom:*_b060*_a*_d*_i*
+ @bond:020_061 @atom:*_b020*_a*_d*_i* @atom:*_b061*_a*_d*_i*
+ @bond:020_064 @atom:*_b020*_a*_d*_i* @atom:*_b064*_a*_d*_i*
+ @bond:020_082 @atom:*_b020*_a*_d*_i* @atom:*_b082*_a*_d*_i*
+ @bond:020_084 @atom:*_b020*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:020_108 @atom:*_b020*_a*_d*_i* @atom:*_b108*_a*_d*_i*
+ @bond:021_025 @atom:*_b021*_a*_d*_i* @atom:*_b025*_a*_d*_i*
+ @bond:021_047 @atom:*_b021*_a*_d*_i* @atom:*_b047*_a*_d*_i*
+ @bond:021_048 @atom:*_b021*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:021_082 @atom:*_b021*_a*_d*_i* @atom:*_b082*_a*_d*_i*
+ @bond:021_083 @atom:*_b021*_a*_d*_i* @atom:*_b083*_a*_d*_i*
+ @bond:021_084 @atom:*_b021*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:021_087 @atom:*_b021*_a*_d*_i* @atom:*_b087*_a*_d*_i*
+ @bond:021_088 @atom:*_b021*_a*_d*_i* @atom:*_b088*_a*_d*_i*
+ @bond:021_108 @atom:*_b021*_a*_d*_i* @atom:*_b108*_a*_d*_i*
+ @bond:022_023 @atom:*_b022*_a*_d*_i* @atom:*_b023*_a*_d*_i*
+ @bond:022_025 @atom:*_b022*_a*_d*_i* @atom:*_b025*_a*_d*_i*
+ @bond:023_025 @atom:*_b023*_a*_d*_i* @atom:*_b025*_a*_d*_i*
+ @bond:023_079 @atom:*_b023*_a*_d*_i* @atom:*_b079*_a*_d*_i*
+ @bond:024_025 @atom:*_b024*_a*_d*_i* @atom:*_b025*_a*_d*_i*
+ @bond:024_045 @atom:*_b024*_a*_d*_i* @atom:*_b045*_a*_d*_i*
+ @bond:024_048 @atom:*_b024*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:024_059 @atom:*_b024*_a*_d*_i* @atom:*_b059*_a*_d*_i*
+ @bond:024_079 @atom:*_b024*_a*_d*_i* @atom:*_b079*_a*_d*_i*
+ @bond:024_084 @atom:*_b024*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:024_088 @atom:*_b024*_a*_d*_i* @atom:*_b088*_a*_d*_i*
+ @bond:024_091 @atom:*_b024*_a*_d*_i* @atom:*_b091*_a*_d*_i*
+ @bond:024_103 @atom:*_b024*_a*_d*_i* @atom:*_b103*_a*_d*_i*
+ @bond:024_106 @atom:*_b024*_a*_d*_i* @atom:*_b106*_a*_d*_i*
+ @bond:025_025 @atom:*_b025*_a*_d*_i* @atom:*_b025*_a*_d*_i*
+ @bond:025_044 @atom:*_b025*_a*_d*_i* @atom:*_b044*_a*_d*_i*
+ @bond:025_045 @atom:*_b025*_a*_d*_i* @atom:*_b045*_a*_d*_i*
+ @bond:025_046 @atom:*_b025*_a*_d*_i* @atom:*_b046*_a*_d*_i*
+ @bond:025_047 @atom:*_b025*_a*_d*_i* @atom:*_b047*_a*_d*_i*
+ @bond:025_048 @atom:*_b025*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:025_049 @atom:*_b025*_a*_d*_i* @atom:*_b049*_a*_d*_i*
+ @bond:025_053 @atom:*_b025*_a*_d*_i* @atom:*_b053*_a*_d*_i*
+ @bond:025_056 @atom:*_b025*_a*_d*_i* @atom:*_b056*_a*_d*_i*
+ @bond:025_061 @atom:*_b025*_a*_d*_i* @atom:*_b061*_a*_d*_i*
+ @bond:025_065 @atom:*_b025*_a*_d*_i* @atom:*_b065*_a*_d*_i*
+ @bond:025_103 @atom:*_b025*_a*_d*_i* @atom:*_b103*_a*_d*_i*
+ @bond:031_032 @atom:*_b031*_a*_d*_i* @atom:*_b032*_a*_d*_i*
+ @bond:031_033 @atom:*_b031*_a*_d*_i* @atom:*_b033*_a*_d*_i*
+ @bond:031_106 @atom:*_b031*_a*_d*_i* @atom:*_b106*_a*_d*_i*
+ @bond:034_035 @atom:*_b034*_a*_d*_i* @atom:*_b035*_a*_d*_i*
+ @bond:036_037 @atom:*_b036*_a*_d*_i* @atom:*_b037*_a*_d*_i*
+ @bond:036_038 @atom:*_b036*_a*_d*_i* @atom:*_b038*_a*_d*_i*
+ @bond:039_040 @atom:*_b039*_a*_d*_i* @atom:*_b040*_a*_d*_i*
+ @bond:039_041 @atom:*_b039*_a*_d*_i* @atom:*_b041*_a*_d*_i*
+ @bond:042_043 @atom:*_b042*_a*_d*_i* @atom:*_b043*_a*_d*_i*
+ @bond:044_044 @atom:*_b044*_a*_d*_i* @atom:*_b044*_a*_d*_i*
+ @bond:044_045 @atom:*_b044*_a*_d*_i* @atom:*_b045*_a*_d*_i*
+ @bond:044_048 @atom:*_b044*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:044_079 @atom:*_b044*_a*_d*_i* @atom:*_b079*_a*_d*_i*
+ @bond:044_091 @atom:*_b044*_a*_d*_i* @atom:*_b091*_a*_d*_i*
+ @bond:044_108 @atom:*_b044*_a*_d*_i* @atom:*_b108*_a*_d*_i*
+ @bond:045_053 @atom:*_b045*_a*_d*_i* @atom:*_b053*_a*_d*_i*
+ @bond:045_055 @atom:*_b045*_a*_d*_i* @atom:*_b055*_a*_d*_i*
+ @bond:045_056 @atom:*_b045*_a*_d*_i* @atom:*_b056*_a*_d*_i*
+ @bond:045_057 @atom:*_b045*_a*_d*_i* @atom:*_b057*_a*_d*_i*
+ @bond:045_101 @atom:*_b045*_a*_d*_i* @atom:*_b101*_a*_d*_i*
+ @bond:045_105 @atom:*_b045*_a*_d*_i* @atom:*_b105*_a*_d*_i*
+ @bond:045_108 @atom:*_b045*_a*_d*_i* @atom:*_b108*_a*_d*_i*
+ @bond:046_047 @atom:*_b046*_a*_d*_i* @atom:*_b047*_a*_d*_i*
+ @bond:046_050 @atom:*_b046*_a*_d*_i* @atom:*_b050*_a*_d*_i*
+ @bond:046_051 @atom:*_b046*_a*_d*_i* @atom:*_b051*_a*_d*_i*
+ @bond:046_080 @atom:*_b046*_a*_d*_i* @atom:*_b080*_a*_d*_i*
+ @bond:046_091 @atom:*_b046*_a*_d*_i* @atom:*_b091*_a*_d*_i*
+ @bond:046_095 @atom:*_b046*_a*_d*_i* @atom:*_b095*_a*_d*_i*
+ @bond:046_108 @atom:*_b046*_a*_d*_i* @atom:*_b108*_a*_d*_i*
+ @bond:046_109 @atom:*_b046*_a*_d*_i* @atom:*_b109*_a*_d*_i*
+ @bond:047_047 @atom:*_b047*_a*_d*_i* @atom:*_b047*_a*_d*_i*
+ @bond:047_048 @atom:*_b047*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:047_050 @atom:*_b047*_a*_d*_i* @atom:*_b050*_a*_d*_i*
+ @bond:047_057 @atom:*_b047*_a*_d*_i* @atom:*_b057*_a*_d*_i*
+ @bond:047_058 @atom:*_b047*_a*_d*_i* @atom:*_b058*_a*_d*_i*
+ @bond:047_065 @atom:*_b047*_a*_d*_i* @atom:*_b065*_a*_d*_i*
+ @bond:047_066 @atom:*_b047*_a*_d*_i* @atom:*_b066*_a*_d*_i*
+ @bond:047_086 @atom:*_b047*_a*_d*_i* @atom:*_b086*_a*_d*_i*
+ @bond:047_091 @atom:*_b047*_a*_d*_i* @atom:*_b091*_a*_d*_i*
+ @bond:047_105 @atom:*_b047*_a*_d*_i* @atom:*_b105*_a*_d*_i*
+ @bond:047_110 @atom:*_b047*_a*_d*_i* @atom:*_b110*_a*_d*_i*
+ @bond:048_048 @atom:*_b048*_a*_d*_i* @atom:*_b048*_a*_d*_i*
+ @bond:048_049 @atom:*_b048*_a*_d*_i* @atom:*_b049*_a*_d*_i*
+ @bond:048_050 @atom:*_b048*_a*_d*_i* @atom:*_b050*_a*_d*_i*
+ @bond:048_053 @atom:*_b048*_a*_d*_i* @atom:*_b053*_a*_d*_i*
+ @bond:048_055 @atom:*_b048*_a*_d*_i* @atom:*_b055*_a*_d*_i*
+ @bond:048_056 @atom:*_b048*_a*_d*_i* @atom:*_b056*_a*_d*_i*
+ @bond:048_057 @atom:*_b048*_a*_d*_i* @atom:*_b057*_a*_d*_i*
+ @bond:048_060 @atom:*_b048*_a*_d*_i* @atom:*_b060*_a*_d*_i*
+ @bond:048_061 @atom:*_b048*_a*_d*_i* @atom:*_b061*_a*_d*_i*
+ @bond:048_064 @atom:*_b048*_a*_d*_i* @atom:*_b064*_a*_d*_i*
+ @bond:048_065 @atom:*_b048*_a*_d*_i* @atom:*_b065*_a*_d*_i*
+ @bond:048_066 @atom:*_b048*_a*_d*_i* @atom:*_b066*_a*_d*_i*
+ @bond:048_079 @atom:*_b048*_a*_d*_i* @atom:*_b079*_a*_d*_i*
+ @bond:048_081 @atom:*_b048*_a*_d*_i* @atom:*_b081*_a*_d*_i*
+ @bond:048_084 @atom:*_b048*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:048_086 @atom:*_b048*_a*_d*_i* @atom:*_b086*_a*_d*_i*
+ @bond:048_088 @atom:*_b048*_a*_d*_i* @atom:*_b088*_a*_d*_i*
+ @bond:048_091 @atom:*_b048*_a*_d*_i* @atom:*_b091*_a*_d*_i*
+ @bond:048_101 @atom:*_b048*_a*_d*_i* @atom:*_b101*_a*_d*_i*
+ @bond:048_102 @atom:*_b048*_a*_d*_i* @atom:*_b102*_a*_d*_i*
+ @bond:048_109 @atom:*_b048*_a*_d*_i* @atom:*_b109*_a*_d*_i*
+ @bond:049_059 @atom:*_b049*_a*_d*_i* @atom:*_b059*_a*_d*_i*
+ @bond:049_062 @atom:*_b049*_a*_d*_i* @atom:*_b062*_a*_d*_i*
+ @bond:049_082 @atom:*_b049*_a*_d*_i* @atom:*_b082*_a*_d*_i*
+ @bond:049_083 @atom:*_b049*_a*_d*_i* @atom:*_b083*_a*_d*_i*
+ @bond:049_084 @atom:*_b049*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:049_085 @atom:*_b049*_a*_d*_i* @atom:*_b085*_a*_d*_i*
+ @bond:049_087 @atom:*_b049*_a*_d*_i* @atom:*_b087*_a*_d*_i*
+ @bond:049_088 @atom:*_b049*_a*_d*_i* @atom:*_b088*_a*_d*_i*
+ @bond:050_050 @atom:*_b050*_a*_d*_i* @atom:*_b050*_a*_d*_i*
+ @bond:050_056 @atom:*_b050*_a*_d*_i* @atom:*_b056*_a*_d*_i*
+ @bond:050_084 @atom:*_b050*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:050_109 @atom:*_b050*_a*_d*_i* @atom:*_b109*_a*_d*_i*
+ @bond:051_105 @atom:*_b051*_a*_d*_i* @atom:*_b105*_a*_d*_i*
+ @bond:052_064 @atom:*_b052*_a*_d*_i* @atom:*_b064*_a*_d*_i*
+ @bond:053_054 @atom:*_b053*_a*_d*_i* @atom:*_b054*_a*_d*_i*
+ @bond:054_055 @atom:*_b054*_a*_d*_i* @atom:*_b055*_a*_d*_i*
+ @bond:055_059 @atom:*_b055*_a*_d*_i* @atom:*_b059*_a*_d*_i*
+ @bond:055_082 @atom:*_b055*_a*_d*_i* @atom:*_b082*_a*_d*_i*
+ @bond:056_056 @atom:*_b056*_a*_d*_i* @atom:*_b056*_a*_d*_i*
+ @bond:056_059 @atom:*_b056*_a*_d*_i* @atom:*_b059*_a*_d*_i*
+ @bond:056_060 @atom:*_b056*_a*_d*_i* @atom:*_b060*_a*_d*_i*
+ @bond:056_082 @atom:*_b056*_a*_d*_i* @atom:*_b082*_a*_d*_i*
+ @bond:056_086 @atom:*_b056*_a*_d*_i* @atom:*_b086*_a*_d*_i*
+ @bond:056_103 @atom:*_b056*_a*_d*_i* @atom:*_b103*_a*_d*_i*
+ @bond:056_109 @atom:*_b056*_a*_d*_i* @atom:*_b109*_a*_d*_i*
+ @bond:057_060 @atom:*_b057*_a*_d*_i* @atom:*_b060*_a*_d*_i*
+ @bond:057_061 @atom:*_b057*_a*_d*_i* @atom:*_b061*_a*_d*_i*
+ @bond:057_062 @atom:*_b057*_a*_d*_i* @atom:*_b062*_a*_d*_i*
+ @bond:057_081 @atom:*_b057*_a*_d*_i* @atom:*_b081*_a*_d*_i*
+ @bond:057_082 @atom:*_b057*_a*_d*_i* @atom:*_b082*_a*_d*_i*
+ @bond:057_084 @atom:*_b057*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:057_085 @atom:*_b057*_a*_d*_i* @atom:*_b085*_a*_d*_i*
+ @bond:057_086 @atom:*_b057*_a*_d*_i* @atom:*_b086*_a*_d*_i*
+ @bond:058_083 @atom:*_b058*_a*_d*_i* @atom:*_b083*_a*_d*_i*
+ @bond:058_084 @atom:*_b058*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:059_063 @atom:*_b059*_a*_d*_i* @atom:*_b063*_a*_d*_i*
+ @bond:060_060 @atom:*_b060*_a*_d*_i* @atom:*_b060*_a*_d*_i*
+ @bond:060_061 @atom:*_b060*_a*_d*_i* @atom:*_b061*_a*_d*_i*
+ @bond:060_080 @atom:*_b060*_a*_d*_i* @atom:*_b080*_a*_d*_i*
+ @bond:060_081 @atom:*_b060*_a*_d*_i* @atom:*_b081*_a*_d*_i*
+ @bond:060_087 @atom:*_b060*_a*_d*_i* @atom:*_b087*_a*_d*_i*
+ @bond:060_105 @atom:*_b060*_a*_d*_i* @atom:*_b105*_a*_d*_i*
+ @bond:061_061 @atom:*_b061*_a*_d*_i* @atom:*_b061*_a*_d*_i*
+ @bond:061_062 @atom:*_b061*_a*_d*_i* @atom:*_b062*_a*_d*_i*
+ @bond:061_082 @atom:*_b061*_a*_d*_i* @atom:*_b082*_a*_d*_i*
+ @bond:061_083 @atom:*_b061*_a*_d*_i* @atom:*_b083*_a*_d*_i*
+ @bond:061_084 @atom:*_b061*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:061_088 @atom:*_b061*_a*_d*_i* @atom:*_b088*_a*_d*_i*
+ @bond:062_063 @atom:*_b062*_a*_d*_i* @atom:*_b063*_a*_d*_i*
+ @bond:062_105 @atom:*_b062*_a*_d*_i* @atom:*_b105*_a*_d*_i*
+ @bond:063_082 @atom:*_b063*_a*_d*_i* @atom:*_b082*_a*_d*_i*
+ @bond:064_108 @atom:*_b064*_a*_d*_i* @atom:*_b108*_a*_d*_i*
+ @bond:065_082 @atom:*_b065*_a*_d*_i* @atom:*_b082*_a*_d*_i*
+ @bond:065_083 @atom:*_b065*_a*_d*_i* @atom:*_b083*_a*_d*_i*
+ @bond:065_084 @atom:*_b065*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:065_087 @atom:*_b065*_a*_d*_i* @atom:*_b087*_a*_d*_i*
+ @bond:065_088 @atom:*_b065*_a*_d*_i* @atom:*_b088*_a*_d*_i*
+ @bond:065_108 @atom:*_b065*_a*_d*_i* @atom:*_b108*_a*_d*_i*
+ @bond:066_082 @atom:*_b066*_a*_d*_i* @atom:*_b082*_a*_d*_i*
+ @bond:066_083 @atom:*_b066*_a*_d*_i* @atom:*_b083*_a*_d*_i*
+ @bond:066_084 @atom:*_b066*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:066_087 @atom:*_b066*_a*_d*_i* @atom:*_b087*_a*_d*_i*
+ @bond:066_088 @atom:*_b066*_a*_d*_i* @atom:*_b088*_a*_d*_i*
+ @bond:066_108 @atom:*_b066*_a*_d*_i* @atom:*_b108*_a*_d*_i*
+ @bond:077_078 @atom:*_b077*_a*_d*_i* @atom:*_b078*_a*_d*_i*
+ @bond:080_084 @atom:*_b080*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:082_086 @atom:*_b082*_a*_d*_i* @atom:*_b086*_a*_d*_i*
+ @bond:082_087 @atom:*_b082*_a*_d*_i* @atom:*_b087*_a*_d*_i*
+ @bond:083_084 @atom:*_b083*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:083_086 @atom:*_b083*_a*_d*_i* @atom:*_b086*_a*_d*_i*
+ @bond:084_084 @atom:*_b084*_a*_d*_i* @atom:*_b084*_a*_d*_i*
+ @bond:084_086 @atom:*_b084*_a*_d*_i* @atom:*_b086*_a*_d*_i*
+ @bond:084_087 @atom:*_b084*_a*_d*_i* @atom:*_b087*_a*_d*_i*
+ @bond:084_088 @atom:*_b084*_a*_d*_i* @atom:*_b088*_a*_d*_i*
+ @bond:085_085 @atom:*_b085*_a*_d*_i* @atom:*_b085*_a*_d*_i*
+ @bond:086_086 @atom:*_b086*_a*_d*_i* @atom:*_b086*_a*_d*_i*
+ @bond:086_087 @atom:*_b086*_a*_d*_i* @atom:*_b087*_a*_d*_i*
+ @bond:086_088 @atom:*_b086*_a*_d*_i* @atom:*_b088*_a*_d*_i*
+ @bond:087_087 @atom:*_b087*_a*_d*_i* @atom:*_b087*_a*_d*_i*
+ @bond:087_088 @atom:*_b087*_a*_d*_i* @atom:*_b088*_a*_d*_i*
+ @bond:089_090 @atom:*_b089*_a*_d*_i* @atom:*_b090*_a*_d*_i*
+ @bond:089_091 @atom:*_b089*_a*_d*_i* @atom:*_b091*_a*_d*_i*
+ @bond:090_091 @atom:*_b090*_a*_d*_i* @atom:*_b091*_a*_d*_i*
+ @bond:091_091 @atom:*_b091*_a*_d*_i* @atom:*_b091*_a*_d*_i*
+ @bond:102_103 @atom:*_b102*_a*_d*_i* @atom:*_b103*_a*_d*_i*
+ @bond:108_108 @atom:*_b108*_a*_d*_i* @atom:*_b108*_a*_d*_i*
+ @bond:109_109 @atom:*_b109*_a*_d*_i* @atom:*_b109*_a*_d*_i*
} #(end of bonds by type)
@@ -4465,1026 +4478,1026 @@ OPLSAA {
# ------- Angle Interactions: -------
# http://lammps.sandia.gov/doc/angle_harmonic.html
# Syntax:
- # angle_coeff AngleTypeName AngleStyle parameters...
+ # angle_coeff AngleTypeName parameters...
write_once("In Settings") {
- angle_coeff @angle:25-1-25 harmonic 33.0 109.47
- angle_coeff @angle:1-2-2 harmonic 50.0 109.5
- angle_coeff @angle:2-2-2 harmonic 63.0 112.4
- angle_coeff @angle:2-2-3 harmonic 63.0 112.4
- angle_coeff @angle:2-2-5 harmonic 80.0 109.5
- angle_coeff @angle:2-2-6 harmonic 63.0 112.4
- angle_coeff @angle:6-2-6 harmonic 63.0 112.4
- angle_coeff @angle:5-2-6 harmonic 80.0 109.5
- angle_coeff @angle:2-2-10 harmonic 63.0 112.4
- angle_coeff @angle:3-2-10 harmonic 63.0 112.4
- angle_coeff @angle:6-2-10 harmonic 63.0 112.4
- angle_coeff @angle:10-2-10 harmonic 63.0 112.4
- angle_coeff @angle:5-2-10 harmonic 80.0 109.5
- angle_coeff @angle:10-2-12 harmonic 63.0 114.0
- angle_coeff @angle:6-2-13 harmonic 63.0 112.4
- angle_coeff @angle:10-2-15 harmonic 50.0 108.6
- angle_coeff @angle:2-2-16 harmonic 50.0 114.7
- angle_coeff @angle:10-2-16 harmonic 50.0 114.7
- angle_coeff @angle:2-2-20 harmonic 80.0 109.5
- angle_coeff @angle:6-2-20 harmonic 80.0 109.5
- angle_coeff @angle:10-2-20 harmonic 80.0 109.5
- angle_coeff @angle:3-2-24 harmonic 80.0 110.3
- angle_coeff @angle:2-2-24 harmonic 80.0 111.2
- angle_coeff @angle:2-2-44 harmonic 56.2 109.47
- angle_coeff @angle:6-2-44 harmonic 56.2 109.47
- angle_coeff @angle:10-2-44 harmonic 56.2 109.47
- angle_coeff @angle:13-2-44 harmonic 56.2 109.47
- angle_coeff @angle:3-2-44 harmonic 80.0 111.2
- angle_coeff @angle:2-2-48 harmonic 63.0 112.4
- angle_coeff @angle:10-2-48 harmonic 63.0 114.0
- angle_coeff @angle:2-2-51 harmonic 63.0 112.4
- angle_coeff @angle:6-2-51 harmonic 63.0 112.4
- angle_coeff @angle:2-2-53 harmonic 80.0 111.2
- angle_coeff @angle:2-2-55 harmonic 80.0 111.2
- angle_coeff @angle:10-2-80 harmonic 63.0 115.6
- angle_coeff @angle:2-3-4 harmonic 80.0 120.4
- angle_coeff @angle:1-3-4 harmonic 80.0 121.0
- angle_coeff @angle:3-3-4 harmonic 80.0 121.4
- angle_coeff @angle:4-3-4 harmonic 80.0 126.0
- angle_coeff @angle:4-3-5 harmonic 80.0 121.0
- angle_coeff @angle:4-3-6 harmonic 80.0 120.4
- angle_coeff @angle:5-3-10 harmonic 70.0 115.0
- angle_coeff @angle:4-3-10 harmonic 80.0 120.4
- angle_coeff @angle:5-3-12 harmonic 70.0 120.0
- angle_coeff @angle:12-3-12 harmonic 85.0 120.0
- angle_coeff @angle:5-3-13 harmonic 70.0 108.0
- angle_coeff @angle:13-3-13 harmonic 70.0 116.0
- angle_coeff @angle:1-3-13 harmonic 80.0 111.0
- angle_coeff @angle:3-3-13 harmonic 80.0 117.2
- angle_coeff @angle:4-3-13 harmonic 80.0 120.4
- angle_coeff @angle:10-3-20 harmonic 81.0 111.4
- angle_coeff @angle:13-3-20 harmonic 81.0 111.4
- angle_coeff @angle:4-3-20 harmonic 83.0 123.4
- angle_coeff @angle:13-3-21 harmonic 75.0 109.0
- angle_coeff @angle:4-3-21 harmonic 75.0 119.0
- angle_coeff @angle:24-3-24 harmonic 70.0 114.2
- angle_coeff @angle:2-3-24 harmonic 70.0 116.6
- angle_coeff @angle:3-3-24 harmonic 70.0 116.6
- angle_coeff @angle:6-3-24 harmonic 70.0 116.6
- angle_coeff @angle:10-3-24 harmonic 70.0 116.6
- angle_coeff @angle:13-3-24 harmonic 70.0 116.6
- angle_coeff @angle:4-3-24 harmonic 80.0 122.9
- angle_coeff @angle:20-3-24 harmonic 81.0 111.4
- angle_coeff @angle:13-3-44 harmonic 70.0 116.0
- angle_coeff @angle:4-3-44 harmonic 80.0 120.4
- angle_coeff @angle:13-3-46 harmonic 35.0 115.0
- angle_coeff @angle:46-3-46 harmonic 35.0 115.0
- angle_coeff @angle:4-3-46 harmonic 35.0 123.0
- angle_coeff @angle:24-3-46 harmonic 40.0 114.0
- angle_coeff @angle:5-3-46 harmonic 40.0 115.0
- angle_coeff @angle:20-3-46 harmonic 40.0 115.0
- angle_coeff @angle:24-3-47 harmonic 70.0 115.5
- angle_coeff @angle:4-3-47 harmonic 80.0 125.3
- angle_coeff @angle:46-3-48 harmonic 35.0 115.0
- angle_coeff @angle:24-3-48 harmonic 70.0 115.5
- angle_coeff @angle:13-3-48 harmonic 70.0 116.0
- angle_coeff @angle:5-3-48 harmonic 70.0 120.0
- angle_coeff @angle:4-3-48 harmonic 80.0 120.4
- angle_coeff @angle:20-3-48 harmonic 81.0 111.4
- angle_coeff @angle:48-3-48 harmonic 85.0 120.0
- angle_coeff @angle:13-3-50 harmonic 70.0 116.0
- angle_coeff @angle:46-3-50 harmonic 80.0 116.0
- angle_coeff @angle:4-3-50 harmonic 80.0 124.0
- angle_coeff @angle:10-3-52 harmonic 65.0 117.0
- angle_coeff @angle:2-3-52 harmonic 70.0 117.0
- angle_coeff @angle:6-3-52 harmonic 70.0 117.0
- angle_coeff @angle:13-3-52 harmonic 70.0 117.0
- angle_coeff @angle:48-3-52 harmonic 70.0 117.0
- angle_coeff @angle:4-3-52 harmonic 80.0 126.0
- angle_coeff @angle:52-3-52 harmonic 80.0 126.0
- angle_coeff @angle:46-3-56 harmonic 35.0 122.0
- angle_coeff @angle:4-3-56 harmonic 80.0 122.5
- angle_coeff @angle:47-3-57 harmonic 70.0 114.1
- angle_coeff @angle:56-3-57 harmonic 70.0 118.6
- angle_coeff @angle:57-3-57 harmonic 70.0 118.6
- angle_coeff @angle:4-3-57 harmonic 80.0 120.6
- angle_coeff @angle:24-3-60 harmonic 70.0 111.3
- angle_coeff @angle:57-3-60 harmonic 70.0 111.3
- angle_coeff @angle:4-3-60 harmonic 80.0 128.8
- angle_coeff @angle:13-3-65 harmonic 75.0 109.0
- angle_coeff @angle:4-3-65 harmonic 75.0 119.0
- angle_coeff @angle:44-3-84 harmonic 70.0 116.0
- angle_coeff @angle:4-3-84 harmonic 80.0 120.4
- angle_coeff @angle:4-3-87 harmonic 80.0 128.2
- angle_coeff @angle:57-3-105 harmonic 70.0 115.4
- angle_coeff @angle:56-3-105 harmonic 70.0 118.6
- angle_coeff @angle:4-3-105 harmonic 80.0 120.9
- angle_coeff @angle:13-3-107 harmonic 70.0 116.6
- angle_coeff @angle:4-3-107 harmonic 80.0 122.9
- angle_coeff @angle:25-4-25 harmonic 10.0 117.0
- angle_coeff @angle:3-4-25 harmonic 35.0 113.0
- angle_coeff @angle:3-5-7 harmonic 35.0 113.0
- angle_coeff @angle:2-5-7 harmonic 55.0 108.5
- angle_coeff @angle:6-5-7 harmonic 55.0 108.5
- angle_coeff @angle:7-5-10 harmonic 55.0 108.5
- angle_coeff @angle:7-5-13 harmonic 55.0 108.5
- angle_coeff @angle:7-5-24 harmonic 49.0 105.4
- angle_coeff @angle:25-5-25 harmonic 5.0 109.47
- angle_coeff @angle:7-5-25 harmonic 10.0 109.47
- angle_coeff @angle:13-5-25 harmonic 10.0 109.47
- angle_coeff @angle:7-5-47 harmonic 35.0 109.0
- angle_coeff @angle:25-5-48 harmonic 10.0 109.47
- angle_coeff @angle:7-5-48 harmonic 35.0 113.0
- angle_coeff @angle:7-5-51 harmonic 55.0 108.5
- angle_coeff @angle:7-5-64 harmonic 55.0 108.5
- angle_coeff @angle:13-5-64 harmonic 100.0 120.5
- angle_coeff @angle:7-5-79 harmonic 74.0 110.0
- angle_coeff @angle:7-5-106 harmonic 100.0 126.0
- angle_coeff @angle:5-7-25 harmonic 10.0 109.47
- angle_coeff @angle:25-7-25 harmonic 33.0 109.47
- angle_coeff @angle:2-10-2 harmonic 63.0 112.4
- angle_coeff @angle:2-10-3 harmonic 63.0 111.1
- angle_coeff @angle:2-10-5 harmonic 80.0 109.5
- angle_coeff @angle:3-10-6 harmonic 63.0 111.1
- angle_coeff @angle:6-10-6 harmonic 63.0 111.5
- angle_coeff @angle:2-10-6 harmonic 63.0 112.4
- angle_coeff @angle:5-10-6 harmonic 80.0 109.5
- angle_coeff @angle:3-10-10 harmonic 63.0 111.1
- angle_coeff @angle:2-10-10 harmonic 63.0 111.5
- angle_coeff @angle:6-10-10 harmonic 63.0 111.5
- angle_coeff @angle:10-10-10 harmonic 63.0 111.5
- angle_coeff @angle:5-10-10 harmonic 80.0 109.5
- angle_coeff @angle:2-10-20 harmonic 80.0 109.5
- angle_coeff @angle:6-10-20 harmonic 80.0 109.5
- angle_coeff @angle:10-10-20 harmonic 80.0 109.5
- angle_coeff @angle:3-10-24 harmonic 63.0 110.1
- angle_coeff @angle:6-10-24 harmonic 80.0 109.5
- angle_coeff @angle:2-10-24 harmonic 80.0 109.7
- angle_coeff @angle:10-10-24 harmonic 80.0 109.7
- angle_coeff @angle:2-10-44 harmonic 56.2 109.47
- angle_coeff @angle:6-10-44 harmonic 56.2 109.47
- angle_coeff @angle:10-10-44 harmonic 56.2 109.47
- angle_coeff @angle:13-10-44 harmonic 56.2 109.47
- angle_coeff @angle:3-10-44 harmonic 80.0 109.7
- angle_coeff @angle:2-10-48 harmonic 63.0 112.4
- angle_coeff @angle:20-10-48 harmonic 80.0 109.5
- angle_coeff @angle:2-10-105 harmonic 80.0 109.5
- angle_coeff @angle:10-10-105 harmonic 80.0 109.5
- angle_coeff @angle:20-10-105 harmonic 80.0 109.5
- angle_coeff @angle:2-11-2 harmonic 70.0 124.0
- angle_coeff @angle:2-11-6 harmonic 70.0 124.0
- angle_coeff @angle:6-11-6 harmonic 70.0 124.0
- angle_coeff @angle:2-11-9 harmonic 70.0 118.0
- angle_coeff @angle:6-11-9 harmonic 70.0 118.0
- angle_coeff @angle:9-11-10 harmonic 70.0 118.0
- angle_coeff @angle:2-11-10 harmonic 70.0 124.0
- angle_coeff @angle:6-11-10 harmonic 70.0 124.0
- angle_coeff @angle:10-11-10 harmonic 70.0 124.0
- angle_coeff @angle:2-11-11 harmonic 70.0 118.0
- angle_coeff @angle:6-11-11 harmonic 70.0 118.0
- angle_coeff @angle:9-11-11 harmonic 70.0 118.0
- angle_coeff @angle:10-11-11 harmonic 70.0 118.0
- angle_coeff @angle:11-11-11 harmonic 70.0 118.0
- angle_coeff @angle:9-11-13 harmonic 70.0 118.0
- angle_coeff @angle:11-11-13 harmonic 70.0 118.0
- angle_coeff @angle:2-11-13 harmonic 70.0 124.0
- angle_coeff @angle:6-11-13 harmonic 70.0 124.0
- angle_coeff @angle:10-11-13 harmonic 70.0 124.0
- angle_coeff @angle:13-11-13 harmonic 70.0 124.0
- angle_coeff @angle:9-11-14 harmonic 70.0 118.0
- angle_coeff @angle:11-11-14 harmonic 70.0 118.0
- angle_coeff @angle:9-11-79 harmonic 70.0 118.0
- angle_coeff @angle:2-12-12 harmonic 70.0 120.0
- angle_coeff @angle:3-12-12 harmonic 85.0 120.0
- angle_coeff @angle:12-12-12 harmonic 85.0 120.0
- angle_coeff @angle:12-12-48 harmonic 85.0 120.0
- angle_coeff @angle:12-12-60 harmonic 85.0 120.0
- angle_coeff @angle:12-12-81 harmonic 85.0 120.0
- angle_coeff @angle:1-13-1 harmonic 77.0 109.1
- angle_coeff @angle:2-13-2 harmonic 40.0 109.5
- angle_coeff @angle:1-13-3 harmonic 50.0 109.5
- angle_coeff @angle:2-13-3 harmonic 63.0 111.1
- angle_coeff @angle:3-13-3 harmonic 63.0 111.1
- angle_coeff @angle:2-13-6 harmonic 40.0 109.5
- angle_coeff @angle:6-13-6 harmonic 40.0 109.5
- angle_coeff @angle:3-13-6 harmonic 63.0 109.5
- angle_coeff @angle:1-13-13 harmonic 50.0 109.5
- angle_coeff @angle:5-13-13 harmonic 50.0 109.5
- angle_coeff @angle:13-13-13 harmonic 58.35 112.7
- angle_coeff @angle:3-13-13 harmonic 63.0 111.1
- angle_coeff @angle:13-13-15 harmonic 50.0 108.6
- angle_coeff @angle:13-13-16 harmonic 50.0 114.7
- angle_coeff @angle:13-13-19 harmonic 58.35 112.7
- angle_coeff @angle:3-13-20 harmonic 50.0 109.5
- angle_coeff @angle:13-13-20 harmonic 50.0 109.5
- angle_coeff @angle:3-13-21 harmonic 69.0 109.8
- angle_coeff @angle:13-13-21 harmonic 69.0 109.8
- angle_coeff @angle:21-13-21 harmonic 78.0 111.7
- angle_coeff @angle:13-13-22 harmonic 50.0 108.6
- angle_coeff @angle:20-13-24 harmonic 50.0 109.5
- angle_coeff @angle:3-13-24 harmonic 63.0 110.1
- angle_coeff @angle:2-13-24 harmonic 80.0 109.7
- angle_coeff @angle:13-13-24 harmonic 80.0 109.7
- angle_coeff @angle:16-13-44 harmonic 50.0 114.7
- angle_coeff @angle:2-13-44 harmonic 56.2 109.47
- angle_coeff @angle:6-13-44 harmonic 56.2 109.47
- angle_coeff @angle:10-13-44 harmonic 56.2 109.47
- angle_coeff @angle:13-13-44 harmonic 56.2 109.47
- angle_coeff @angle:3-13-44 harmonic 80.0 111.2
- angle_coeff @angle:46-13-46 harmonic 33.0 107.8
- angle_coeff @angle:18-13-46 harmonic 35.0 108.5
- angle_coeff @angle:19-13-46 harmonic 35.0 108.5
- angle_coeff @angle:2-13-46 harmonic 35.0 109.5
- angle_coeff @angle:3-13-46 harmonic 35.0 109.5
- angle_coeff @angle:5-13-46 harmonic 35.0 109.5
- angle_coeff @angle:15-13-46 harmonic 35.0 109.5
- angle_coeff @angle:16-13-46 harmonic 35.0 109.5
- angle_coeff @angle:20-13-46 harmonic 35.0 109.5
- angle_coeff @angle:22-13-46 harmonic 35.0 109.5
- angle_coeff @angle:24-13-46 harmonic 35.0 109.5
- angle_coeff @angle:44-13-46 harmonic 35.0 109.5
- angle_coeff @angle:13-13-46 harmonic 37.5 110.7
- angle_coeff @angle:1-13-46 harmonic 40.0 107.0
- angle_coeff @angle:21-13-46 harmonic 51.0 107.6
- angle_coeff @angle:46-13-47 harmonic 35.0 109.5
- angle_coeff @angle:1-13-47 harmonic 50.0 109.5
- angle_coeff @angle:13-13-47 harmonic 63.0 111.1
- angle_coeff @angle:47-13-47 harmonic 63.0 112.4
- angle_coeff @angle:46-13-48 harmonic 35.0 109.5
- angle_coeff @angle:47-13-48 harmonic 40.0 109.5
- angle_coeff @angle:48-13-48 harmonic 40.0 109.5
- angle_coeff @angle:1-13-48 harmonic 50.0 109.5
- angle_coeff @angle:5-13-48 harmonic 50.0 109.5
- angle_coeff @angle:20-13-48 harmonic 50.0 109.5
- angle_coeff @angle:16-13-48 harmonic 50.0 114.7
- angle_coeff @angle:3-13-48 harmonic 63.0 112.0
- angle_coeff @angle:2-13-48 harmonic 63.0 114.0
- angle_coeff @angle:13-13-48 harmonic 63.0 114.0
- angle_coeff @angle:44-13-48 harmonic 80.0 111.2
- angle_coeff @angle:46-13-50 harmonic 35.0 109.5
- angle_coeff @angle:46-13-51 harmonic 37.5 110.7
- angle_coeff @angle:5-13-51 harmonic 50.0 109.5
- angle_coeff @angle:13-13-51 harmonic 58.35 112.7
- angle_coeff @angle:46-13-53 harmonic 35.0 109.5
- angle_coeff @angle:3-13-53 harmonic 80.0 111.2
- angle_coeff @angle:13-13-53 harmonic 80.0 111.2
- angle_coeff @angle:46-13-55 harmonic 35.0 109.5
- angle_coeff @angle:13-13-55 harmonic 80.0 111.2
- angle_coeff @angle:46-13-56 harmonic 35.0 109.5
- angle_coeff @angle:3-13-56 harmonic 63.0 110.1
- angle_coeff @angle:13-13-56 harmonic 65.0 109.0
- angle_coeff @angle:46-13-57 harmonic 35.0 109.5
- angle_coeff @angle:48-13-57 harmonic 80.0 111.2
- angle_coeff @angle:46-13-60 harmonic 35.0 109.5
- angle_coeff @angle:13-13-60 harmonic 63.0 114.0
- angle_coeff @angle:46-13-64 harmonic 41.0 109.5
- angle_coeff @angle:13-13-64 harmonic 43.0 109.5
- angle_coeff @angle:48-13-64 harmonic 43.0 109.5
- angle_coeff @angle:46-13-65 harmonic 51.0 107.6
- angle_coeff @angle:3-13-65 harmonic 69.0 109.8
- angle_coeff @angle:13-13-65 harmonic 69.0 110.0
- angle_coeff @angle:48-13-65 harmonic 69.0 110.0
- angle_coeff @angle:65-13-65 harmonic 78.0 111.7
- angle_coeff @angle:46-13-66 harmonic 75.0 111.0
- angle_coeff @angle:13-13-66 harmonic 75.0 112.0
- angle_coeff @angle:46-13-79 harmonic 35.0 109.5
- angle_coeff @angle:13-13-79 harmonic 50.0 108.6
- angle_coeff @angle:1-13-79 harmonic 50.0 109.5
- angle_coeff @angle:46-13-80 harmonic 35.0 109.5
- angle_coeff @angle:13-13-80 harmonic 63.0 115.6
- angle_coeff @angle:46-13-83 harmonic 35.0 109.5
- angle_coeff @angle:13-13-83 harmonic 63.0 114.0
- angle_coeff @angle:46-13-84 harmonic 35.0 109.5
- angle_coeff @angle:16-13-84 harmonic 50.0 114.7
- angle_coeff @angle:13-13-84 harmonic 63.0 114.0
- angle_coeff @angle:46-13-85 harmonic 35.0 109.5
- angle_coeff @angle:13-13-85 harmonic 63.0 114.0
- angle_coeff @angle:46-13-87 harmonic 35.0 109.5
- angle_coeff @angle:13-13-87 harmonic 63.0 115.6
- angle_coeff @angle:46-13-90 harmonic 35.0 109.5
- angle_coeff @angle:13-13-90 harmonic 80.0 110.0
- angle_coeff @angle:3-13-90 harmonic 80.0 113.0
- angle_coeff @angle:46-13-91 harmonic 37.5 110.7
- angle_coeff @angle:46-13-95 harmonic 35.0 105.0
- angle_coeff @angle:13-13-95 harmonic 63.0 105.0
- angle_coeff @angle:46-13-101 harmonic 35.0 109.5
- angle_coeff @angle:13-13-101 harmonic 80.0 111.2
- angle_coeff @angle:46-13-102 harmonic 35.0 105.0
- angle_coeff @angle:13-13-102 harmonic 63.0 111.1
- angle_coeff @angle:46-13-104 harmonic 41.0 109.5
- angle_coeff @angle:13-13-104 harmonic 43.0 109.5
- angle_coeff @angle:46-13-105 harmonic 35.0 109.5
- angle_coeff @angle:13-13-105 harmonic 50.0 109.5
- angle_coeff @angle:20-13-105 harmonic 50.0 109.5
- angle_coeff @angle:46-13-107 harmonic 35.0 109.5
- angle_coeff @angle:13-13-107 harmonic 80.0 109.7
- angle_coeff @angle:46-13-108 harmonic 35.0 109.5
- angle_coeff @angle:13-13-108 harmonic 60.0 112.0
- angle_coeff @angle:2-14-2 harmonic 70.0 124.0
- angle_coeff @angle:2-14-6 harmonic 70.0 124.0
- angle_coeff @angle:6-14-6 harmonic 70.0 124.0
- angle_coeff @angle:2-14-9 harmonic 70.0 118.0
- angle_coeff @angle:6-14-9 harmonic 70.0 118.0
- angle_coeff @angle:9-14-10 harmonic 70.0 118.0
- angle_coeff @angle:2-14-10 harmonic 70.0 124.0
- angle_coeff @angle:6-14-10 harmonic 70.0 124.0
- angle_coeff @angle:10-14-10 harmonic 70.0 124.0
- angle_coeff @angle:2-14-11 harmonic 70.0 118.0
- angle_coeff @angle:6-14-11 harmonic 70.0 118.0
- angle_coeff @angle:9-14-11 harmonic 70.0 118.0
- angle_coeff @angle:10-14-11 harmonic 70.0 118.0
- angle_coeff @angle:11-14-11 harmonic 70.0 118.0
- angle_coeff @angle:9-14-13 harmonic 70.0 118.0
- angle_coeff @angle:11-14-13 harmonic 70.0 118.0
- angle_coeff @angle:2-14-13 harmonic 70.0 124.0
- angle_coeff @angle:6-14-13 harmonic 70.0 124.0
- angle_coeff @angle:10-14-13 harmonic 70.0 124.0
- angle_coeff @angle:13-14-13 harmonic 70.0 124.0
- angle_coeff @angle:2-14-14 harmonic 70.0 118.0
- angle_coeff @angle:6-14-14 harmonic 70.0 118.0
- angle_coeff @angle:9-14-14 harmonic 70.0 118.0
- angle_coeff @angle:10-14-14 harmonic 70.0 118.0
- angle_coeff @angle:11-14-14 harmonic 70.0 118.0
- angle_coeff @angle:13-14-14 harmonic 70.0 118.0
- angle_coeff @angle:14-14-14 harmonic 70.0 118.0
- angle_coeff @angle:17-15-17 harmonic 35.0 92.07
- angle_coeff @angle:2-15-17 harmonic 44.0 96.0
- angle_coeff @angle:6-15-17 harmonic 44.0 96.0
- angle_coeff @angle:13-15-17 harmonic 44.0 96.0
- angle_coeff @angle:25-15-25 harmonic 5.0 109.47
- angle_coeff @angle:13-15-25 harmonic 10.0 109.47
- angle_coeff @angle:33-15-33 harmonic 10.0 160.0
- angle_coeff @angle:2-15-33 harmonic 150.0 96.7
- angle_coeff @angle:6-15-33 harmonic 150.0 96.7
- angle_coeff @angle:13-15-33 harmonic 150.0 96.7
- angle_coeff @angle:17-15-33 harmonic 150.0 96.7
- angle_coeff @angle:17-15-48 harmonic 50.0 96.0
- angle_coeff @angle:2-16-6 harmonic 62.0 98.9
- angle_coeff @angle:13-16-13 harmonic 62.0 98.9
- angle_coeff @angle:2-16-16 harmonic 68.0 103.7
- angle_coeff @angle:6-16-16 harmonic 68.0 103.7
- angle_coeff @angle:13-16-16 harmonic 68.0 103.7
- angle_coeff @angle:13-16-19 harmonic 65.0 100.0
- angle_coeff @angle:25-16-25 harmonic 5.0 109.47
- angle_coeff @angle:13-16-25 harmonic 10.0 109.47
- angle_coeff @angle:33-16-33 harmonic 10.0 160.0
- angle_coeff @angle:2-16-33 harmonic 150.0 96.7
- angle_coeff @angle:6-16-33 harmonic 150.0 96.7
- angle_coeff @angle:13-16-33 harmonic 150.0 96.7
- angle_coeff @angle:16-16-33 harmonic 150.0 96.7
- angle_coeff @angle:13-16-48 harmonic 62.0 104.2
- angle_coeff @angle:47-16-48 harmonic 62.0 104.2
- angle_coeff @angle:24-16-60 harmonic 74.0 92.4
- angle_coeff @angle:25-16-61 harmonic 10.0 130.0
- angle_coeff @angle:25-16-82 harmonic 10.0 130.0
- angle_coeff @angle:60-16-82 harmonic 74.0 97.0
- angle_coeff @angle:25-16-84 harmonic 10.0 130.0
- angle_coeff @angle:82-16-84 harmonic 74.0 90.0
- angle_coeff @angle:60-16-84 harmonic 74.0 97.0
- angle_coeff @angle:84-16-84 harmonic 74.0 97.0
- angle_coeff @angle:13-16-91 harmonic 62.0 94.0
- angle_coeff @angle:15-17-25 harmonic 10.0 109.47
- angle_coeff @angle:25-17-25 harmonic 33.0 109.47
- angle_coeff @angle:13-18-19 harmonic 150.0 180.0
- angle_coeff @angle:19-18-48 harmonic 170.0 180.0
- angle_coeff @angle:18-18-56 harmonic 100.0 180.0
- angle_coeff @angle:13-19-18 harmonic 150.0 180.0
- angle_coeff @angle:16-19-19 harmonic 140.0 180.0
- angle_coeff @angle:13-19-19 harmonic 150.0 180.0
- angle_coeff @angle:18-19-25 harmonic 10.0 90.0
- angle_coeff @angle:19-19-46 harmonic 112.0 180.0
- angle_coeff @angle:18-19-47 harmonic 150.0 180.0
- angle_coeff @angle:19-19-47 harmonic 160.0 180.0
- angle_coeff @angle:18-19-48 harmonic 150.0 180.0
- angle_coeff @angle:19-19-48 harmonic 160.0 180.0
- angle_coeff @angle:19-19-50 harmonic 160.0 180.0
- angle_coeff @angle:18-19-55 harmonic 150.0 180.0
- angle_coeff @angle:18-19-88 harmonic 150.0 180.0
- angle_coeff @angle:2-20-2 harmonic 100.0 111.8
- angle_coeff @angle:2-20-3 harmonic 83.0 116.9
- angle_coeff @angle:3-20-6 harmonic 83.0 116.9
- angle_coeff @angle:2-20-6 harmonic 100.0 111.8
- angle_coeff @angle:2-20-7 harmonic 55.0 108.5
- angle_coeff @angle:7-20-10 harmonic 55.0 108.5
- angle_coeff @angle:3-20-10 harmonic 83.0 116.9
- angle_coeff @angle:10-20-10 harmonic 100.0 111.8
- angle_coeff @angle:13-20-13 harmonic 60.0 109.5
- angle_coeff @angle:3-20-13 harmonic 83.0 116.9
- angle_coeff @angle:25-20-25 harmonic 5.0 109.47
- angle_coeff @angle:13-20-25 harmonic 10.0 109.47
- angle_coeff @angle:13-20-47 harmonic 75.0 111.0
- angle_coeff @angle:25-20-48 harmonic 10.0 109.47
- angle_coeff @angle:13-20-48 harmonic 75.0 111.0
- angle_coeff @angle:47-20-48 harmonic 75.0 111.0
- angle_coeff @angle:48-20-48 harmonic 75.0 111.0
- angle_coeff @angle:3-20-48 harmonic 83.0 116.9
- angle_coeff @angle:2-20-48 harmonic 100.0 111.8
- angle_coeff @angle:13-20-51 harmonic 60.0 109.5
- angle_coeff @angle:2-20-51 harmonic 100.0 113.0
- angle_coeff @angle:6-20-51 harmonic 100.0 113.0
- angle_coeff @angle:10-20-51 harmonic 100.0 113.0
- angle_coeff @angle:24-20-60 harmonic 70.0 104.5
- angle_coeff @angle:25-20-61 harmonic 10.0 125.0
- angle_coeff @angle:2-20-64 harmonic 100.0 120.5
- angle_coeff @angle:6-20-64 harmonic 100.0 120.5
- angle_coeff @angle:10-20-64 harmonic 100.0 120.5
- angle_coeff @angle:13-20-64 harmonic 100.0 120.5
- angle_coeff @angle:48-20-64 harmonic 100.0 120.5
- angle_coeff @angle:64-20-64 harmonic 100.0 120.5
- angle_coeff @angle:25-20-82 harmonic 10.0 125.0
- angle_coeff @angle:60-20-82 harmonic 70.0 106.5
- angle_coeff @angle:82-20-82 harmonic 70.0 107.0
- angle_coeff @angle:25-20-84 harmonic 10.0 125.0
- angle_coeff @angle:82-20-84 harmonic 70.0 104.0
- angle_coeff @angle:60-20-84 harmonic 70.0 106.5
- angle_coeff @angle:84-20-84 harmonic 70.0 106.5
- angle_coeff @angle:61-20-84 harmonic 70.0 108.9
- angle_coeff @angle:108-20-108 harmonic 20.0 145.0
- angle_coeff @angle:13-20-108 harmonic 40.0 130.0
- angle_coeff @angle:25-21-25 harmonic 33.0 109.47
- angle_coeff @angle:13-22-13 harmonic 62.0 96.0
- angle_coeff @angle:13-22-23 harmonic 74.0 107.0
- angle_coeff @angle:23-22-25 harmonic 10.0 90.0
- angle_coeff @angle:2-24-3 harmonic 50.0 121.9
- angle_coeff @angle:3-24-3 harmonic 70.0 126.4
- angle_coeff @angle:3-24-5 harmonic 46.0 115.7
- angle_coeff @angle:2-24-6 harmonic 50.0 121.9
- angle_coeff @angle:3-24-6 harmonic 50.0 121.9
- angle_coeff @angle:2-24-10 harmonic 50.0 118.0
- angle_coeff @angle:3-24-10 harmonic 50.0 121.9
- angle_coeff @angle:13-24-13 harmonic 50.0 118.0
- angle_coeff @angle:3-24-13 harmonic 50.0 121.9
- angle_coeff @angle:3-24-16 harmonic 70.0 112.0
- angle_coeff @angle:3-24-20 harmonic 70.0 108.6
- angle_coeff @angle:3-24-25 harmonic 10.0 109.5
- angle_coeff @angle:25-24-45 harmonic 10.0 100.0
- angle_coeff @angle:5-24-45 harmonic 35.0 110.2
- angle_coeff @angle:3-24-45 harmonic 35.0 119.8
- angle_coeff @angle:45-24-45 harmonic 35.0 120.0
- angle_coeff @angle:2-24-45 harmonic 38.0 118.4
- angle_coeff @angle:6-24-45 harmonic 38.0 118.4
- angle_coeff @angle:10-24-45 harmonic 38.0 118.4
- angle_coeff @angle:13-24-45 harmonic 38.0 118.4
- angle_coeff @angle:45-24-48 harmonic 35.0 119.8
- angle_coeff @angle:13-24-48 harmonic 50.0 118.0
- angle_coeff @angle:3-24-48 harmonic 50.0 121.9
- angle_coeff @angle:48-24-48 harmonic 70.0 118.0
- angle_coeff @angle:54-24-54 harmonic 35.0 120.0
- angle_coeff @angle:45-24-59 harmonic 35.0 118.0
- angle_coeff @angle:3-24-59 harmonic 70.0 125.2
- angle_coeff @angle:13-24-79 harmonic 50.0 120.0
- angle_coeff @angle:45-24-79 harmonic 100.0 111.0
- angle_coeff @angle:45-24-84 harmonic 35.0 119.8
- angle_coeff @angle:48-24-84 harmonic 70.0 118.0
- angle_coeff @angle:16-24-86 harmonic 70.0 117.0
- angle_coeff @angle:45-24-87 harmonic 35.0 119.8
- angle_coeff @angle:48-24-87 harmonic 70.0 118.0
- angle_coeff @angle:45-24-88 harmonic 35.0 119.8
- angle_coeff @angle:48-24-88 harmonic 70.0 118.0
- angle_coeff @angle:45-24-91 harmonic 40.0 113.0
- angle_coeff @angle:3-24-91 harmonic 55.0 128.0
- angle_coeff @angle:48-24-103 harmonic 70.0 121.0
- angle_coeff @angle:3-24-106 harmonic 20.0 126.0
- angle_coeff @angle:25-25-25 harmonic 33.0 109.47
- angle_coeff @angle:32-31-32 harmonic 75.0 104.52
- angle_coeff @angle:32-31-33 harmonic 50.0 52.26
- angle_coeff @angle:35-34-35 harmonic 34.05 104.52
- angle_coeff @angle:37-36-37 harmonic 75.0 109.5
- angle_coeff @angle:37-36-38 harmonic 50.0 54.75
- angle_coeff @angle:40-39-40 harmonic 75.0 104.52
- angle_coeff @angle:41-39-41 harmonic 50.0 109.47
- angle_coeff @angle:40-39-41 harmonic 50.0 110.6948
- angle_coeff @angle:43-42-43 harmonic 75.0 109.47
- angle_coeff @angle:2-44-2 harmonic 51.8 107.2
- angle_coeff @angle:2-44-6 harmonic 51.8 107.2
- angle_coeff @angle:6-44-6 harmonic 51.8 107.2
- angle_coeff @angle:2-44-10 harmonic 51.8 107.2
- angle_coeff @angle:6-44-10 harmonic 51.8 107.2
- angle_coeff @angle:10-44-10 harmonic 51.8 107.2
- angle_coeff @angle:2-44-13 harmonic 51.8 107.2
- angle_coeff @angle:6-44-13 harmonic 51.8 107.2
- angle_coeff @angle:10-44-13 harmonic 51.8 107.2
- angle_coeff @angle:13-44-13 harmonic 51.8 107.2
- angle_coeff @angle:3-44-13 harmonic 63.0 111.1
- angle_coeff @angle:25-44-45 harmonic 10.0 100.0
- angle_coeff @angle:13-44-45 harmonic 35.0 109.5
- angle_coeff @angle:2-44-45 harmonic 43.2 108.1
- angle_coeff @angle:6-44-45 harmonic 43.2 108.1
- angle_coeff @angle:10-44-45 harmonic 43.2 108.1
- angle_coeff @angle:45-44-45 harmonic 43.6 106.4
- angle_coeff @angle:25-44-48 harmonic 10.0 109.5
- angle_coeff @angle:45-44-48 harmonic 35.0 116.0
- angle_coeff @angle:13-44-48 harmonic 50.0 116.0
- angle_coeff @angle:48-44-48 harmonic 50.0 116.0
- angle_coeff @angle:3-44-48 harmonic 63.0 112.0
- angle_coeff @angle:45-44-79 harmonic 35.0 115.0
- angle_coeff @angle:13-44-79 harmonic 50.0 108.6
- angle_coeff @angle:48-44-79 harmonic 50.0 108.6
- angle_coeff @angle:48-44-91 harmonic 50.0 109.5
- angle_coeff @angle:25-45-25 harmonic 33.0 109.47
- angle_coeff @angle:25-45-44 harmonic 10.0 109.5
- angle_coeff @angle:25-46-25 harmonic 33.0 109.47
- angle_coeff @angle:13-46-25 harmonic 37.5 109.47
- angle_coeff @angle:1-47-1 harmonic 80.0 108.0
- angle_coeff @angle:1-47-3 harmonic 80.0 121.5
- angle_coeff @angle:3-47-6 harmonic 85.0 119.7
- angle_coeff @angle:3-47-13 harmonic 70.0 119.7
- angle_coeff @angle:13-47-13 harmonic 70.0 130.0
- angle_coeff @angle:25-47-46 harmonic 10.0 90.0
- angle_coeff @angle:20-47-46 harmonic 35.0 114.5
- angle_coeff @angle:13-47-46 harmonic 35.0 117.0
- angle_coeff @angle:46-47-46 harmonic 35.0 117.0
- angle_coeff @angle:3-47-46 harmonic 35.0 119.7
- angle_coeff @angle:19-47-46 harmonic 35.0 120.0
- angle_coeff @angle:1-47-46 harmonic 50.0 112.0
- angle_coeff @angle:21-47-46 harmonic 60.0 114.0
- angle_coeff @angle:25-47-47 harmonic 2.0 90.0
- angle_coeff @angle:46-47-47 harmonic 35.0 120.0
- angle_coeff @angle:5-47-47 harmonic 70.0 123.0
- angle_coeff @angle:20-47-47 harmonic 70.0 123.0
- angle_coeff @angle:13-47-47 harmonic 70.0 124.0
- angle_coeff @angle:19-47-47 harmonic 70.0 124.0
- angle_coeff @angle:21-47-47 harmonic 75.0 121.5
- angle_coeff @angle:1-47-47 harmonic 80.0 121.5
- angle_coeff @angle:16-47-47 harmonic 85.0 119.4
- angle_coeff @angle:3-47-47 harmonic 85.0 120.7
- angle_coeff @angle:46-47-48 harmonic 35.0 123.3
- angle_coeff @angle:47-47-48 harmonic 85.0 117.0
- angle_coeff @angle:13-47-48 harmonic 85.0 119.7
- angle_coeff @angle:25-47-50 harmonic 2.0 90.0
- angle_coeff @angle:46-47-50 harmonic 35.0 120.0
- angle_coeff @angle:5-47-50 harmonic 70.0 123.0
- angle_coeff @angle:20-47-50 harmonic 70.0 123.0
- angle_coeff @angle:13-47-50 harmonic 70.0 124.0
- angle_coeff @angle:46-47-57 harmonic 35.0 119.1
- angle_coeff @angle:13-47-57 harmonic 70.0 120.0
- angle_coeff @angle:20-47-57 harmonic 70.0 120.0
- angle_coeff @angle:47-47-57 harmonic 70.0 121.2
- angle_coeff @angle:16-47-57 harmonic 85.0 119.4
- angle_coeff @angle:57-47-58 harmonic 35.0 119.1
- angle_coeff @angle:47-47-58 harmonic 35.0 119.7
- angle_coeff @angle:46-47-65 harmonic 60.0 114.0
- angle_coeff @angle:47-47-65 harmonic 75.0 120.0
- angle_coeff @angle:46-47-91 harmonic 35.0 135.0
- angle_coeff @angle:3-47-91 harmonic 70.0 119.7
- angle_coeff @angle:47-47-91 harmonic 70.0 124.0
- angle_coeff @angle:46-47-105 harmonic 35.0 119.1
- angle_coeff @angle:58-47-105 harmonic 35.0 119.1
- angle_coeff @angle:13-47-105 harmonic 70.0 120.0
- angle_coeff @angle:20-47-105 harmonic 70.0 120.0
- angle_coeff @angle:47-47-105 harmonic 70.0 121.2
- angle_coeff @angle:16-47-105 harmonic 85.0 119.4
- angle_coeff @angle:46-47-110 harmonic 40.0 121.0
- angle_coeff @angle:13-47-110 harmonic 80.0 122.0
- angle_coeff @angle:48-47-110 harmonic 80.0 122.0
- angle_coeff @angle:1-47-110 harmonic 80.0 125.0
- angle_coeff @angle:2-48-12 harmonic 70.0 120.0
- angle_coeff @angle:12-48-12 harmonic 85.0 120.0
- angle_coeff @angle:3-48-13 harmonic 70.0 119.7
- angle_coeff @angle:25-48-48 harmonic 10.0 90.0
- angle_coeff @angle:48-48-48 harmonic 63.0 120.0
- angle_coeff @angle:2-48-48 harmonic 70.0 120.0
- angle_coeff @angle:5-48-48 harmonic 70.0 120.0
- angle_coeff @angle:10-48-48 harmonic 70.0 120.0
- angle_coeff @angle:13-48-48 harmonic 70.0 120.0
- angle_coeff @angle:15-48-48 harmonic 70.0 120.0
- angle_coeff @angle:19-48-48 harmonic 70.0 120.0
- angle_coeff @angle:20-48-48 harmonic 70.0 120.0
- angle_coeff @angle:24-48-48 harmonic 70.0 120.0
- angle_coeff @angle:44-48-48 harmonic 70.0 120.0
- angle_coeff @angle:47-48-48 harmonic 70.0 124.0
- angle_coeff @angle:21-48-48 harmonic 75.0 120.0
- angle_coeff @angle:1-48-48 harmonic 80.0 120.0
- angle_coeff @angle:18-48-48 harmonic 80.0 120.0
- angle_coeff @angle:16-48-48 harmonic 85.0 119.4
- angle_coeff @angle:3-48-48 harmonic 85.0 120.0
- angle_coeff @angle:25-48-49 harmonic 2.0 90.0
- angle_coeff @angle:24-48-49 harmonic 35.0 119.1
- angle_coeff @angle:3-48-49 harmonic 35.0 120.0
- angle_coeff @angle:48-48-49 harmonic 35.0 120.0
- angle_coeff @angle:48-48-50 harmonic 70.0 124.0
- angle_coeff @angle:48-48-53 harmonic 70.0 120.0
- angle_coeff @angle:55-48-55 harmonic 70.0 120.0
- angle_coeff @angle:47-48-55 harmonic 70.0 120.1
- angle_coeff @angle:48-48-55 harmonic 70.0 120.1
- angle_coeff @angle:49-48-56 harmonic 35.0 116.0
- angle_coeff @angle:13-48-56 harmonic 70.0 116.0
- angle_coeff @angle:44-48-56 harmonic 70.0 116.0
- angle_coeff @angle:55-48-56 harmonic 70.0 119.3
- angle_coeff @angle:5-48-56 harmonic 70.0 120.0
- angle_coeff @angle:47-48-56 harmonic 70.0 121.5
- angle_coeff @angle:50-48-56 harmonic 70.0 121.5
- angle_coeff @angle:48-48-56 harmonic 70.0 124.0
- angle_coeff @angle:21-48-56 harmonic 75.0 120.0
- angle_coeff @angle:49-48-57 harmonic 35.0 120.0
- angle_coeff @angle:48-48-57 harmonic 70.0 108.7
- angle_coeff @angle:55-48-57 harmonic 70.0 116.0
- angle_coeff @angle:13-48-57 harmonic 70.0 120.0
- angle_coeff @angle:47-48-57 harmonic 70.0 121.5
- angle_coeff @angle:56-48-57 harmonic 70.0 123.3
- angle_coeff @angle:49-48-60 harmonic 35.0 120.0
- angle_coeff @angle:48-48-60 harmonic 63.0 120.0
- angle_coeff @angle:57-48-60 harmonic 70.0 108.7
- angle_coeff @angle:56-48-60 harmonic 70.0 117.3
- angle_coeff @angle:55-48-60 harmonic 70.0 123.5
- angle_coeff @angle:2-48-60 harmonic 70.0 128.6
- angle_coeff @angle:13-48-60 harmonic 70.0 128.6
- angle_coeff @angle:49-48-61 harmonic 35.0 119.1
- angle_coeff @angle:48-48-61 harmonic 70.0 108.7
- angle_coeff @angle:57-48-61 harmonic 70.0 123.3
- angle_coeff @angle:48-48-64 harmonic 85.0 119.4
- angle_coeff @angle:48-48-65 harmonic 75.0 120.0
- angle_coeff @angle:48-48-66 harmonic 75.0 120.0
- angle_coeff @angle:48-48-79 harmonic 85.0 119.4
- angle_coeff @angle:49-48-81 harmonic 35.0 120.0
- angle_coeff @angle:48-48-81 harmonic 85.0 120.0
- angle_coeff @angle:49-48-84 harmonic 35.0 126.9
- angle_coeff @angle:60-48-84 harmonic 63.0 106.4
- angle_coeff @angle:48-48-84 harmonic 70.0 107.4
- angle_coeff @angle:49-48-86 harmonic 35.0 120.0
- angle_coeff @angle:48-48-86 harmonic 63.0 120.0
- angle_coeff @angle:56-48-86 harmonic 70.0 124.0
- angle_coeff @angle:49-48-88 harmonic 35.0 128.2
- angle_coeff @angle:101-48-101 harmonic 70.0 111.8
- angle_coeff @angle:56-48-101 harmonic 70.0 124.1
- angle_coeff @angle:48-48-102 harmonic 85.0 120.0
- angle_coeff @angle:48-48-109 harmonic 70.0 124.0
- angle_coeff @angle:25-50-46 harmonic 10.0 90.0
- angle_coeff @angle:19-50-46 harmonic 35.0 120.0
- angle_coeff @angle:25-50-47 harmonic 2.0 90.0
- angle_coeff @angle:46-50-47 harmonic 35.0 120.0
- angle_coeff @angle:3-50-47 harmonic 70.0 118.7
- angle_coeff @angle:13-50-47 harmonic 70.0 124.0
- angle_coeff @angle:46-50-48 harmonic 35.0 123.3
- angle_coeff @angle:47-50-48 harmonic 85.0 117.0
- angle_coeff @angle:25-50-50 harmonic 2.0 90.0
- angle_coeff @angle:46-50-50 harmonic 35.0 120.0
- angle_coeff @angle:13-50-50 harmonic 70.0 124.0
- angle_coeff @angle:47-50-50 harmonic 70.0 124.0
- angle_coeff @angle:50-50-84 harmonic 35.0 106.0
- angle_coeff @angle:46-50-84 harmonic 35.0 122.0
- angle_coeff @angle:46-50-109 harmonic 35.0 120.0
- angle_coeff @angle:13-50-109 harmonic 70.0 124.0
- angle_coeff @angle:47-50-109 harmonic 70.0 124.0
- angle_coeff @angle:6-51-6 harmonic 40.0 109.5
- angle_coeff @angle:5-51-13 harmonic 50.0 109.5
- angle_coeff @angle:13-51-20 harmonic 50.0 109.5
- angle_coeff @angle:2-51-20 harmonic 80.0 109.5
- angle_coeff @angle:6-51-20 harmonic 80.0 109.5
- angle_coeff @angle:5-51-20 harmonic 92.6 111.55
- angle_coeff @angle:20-51-20 harmonic 92.6 111.55
- angle_coeff @angle:46-51-46 harmonic 33.0 109.5
- angle_coeff @angle:5-51-46 harmonic 35.0 109.5
- angle_coeff @angle:20-51-46 harmonic 35.0 109.5
- angle_coeff @angle:13-51-46 harmonic 37.5 110.7
- angle_coeff @angle:46-51-105 harmonic 35.0 109.5
- angle_coeff @angle:13-51-105 harmonic 50.0 109.5
- angle_coeff @angle:20-51-105 harmonic 50.0 109.5
- angle_coeff @angle:13-53-13 harmonic 50.0 113.0
- angle_coeff @angle:13-53-25 harmonic 10.0 100.0
- angle_coeff @angle:45-53-45 harmonic 43.6 109.5
- angle_coeff @angle:25-53-48 harmonic 10.0 100.0
- angle_coeff @angle:13-53-48 harmonic 55.0 114.0
- angle_coeff @angle:2-53-54 harmonic 35.0 109.5
- angle_coeff @angle:6-53-54 harmonic 35.0 109.5
- angle_coeff @angle:13-53-54 harmonic 35.0 109.5
- angle_coeff @angle:48-53-54 harmonic 35.0 109.5
- angle_coeff @angle:54-53-54 harmonic 35.0 109.5
- angle_coeff @angle:25-53-82 harmonic 10.0 100.0
- angle_coeff @angle:13-55-13 harmonic 50.0 118.0
- angle_coeff @angle:45-55-45 harmonic 35.0 113.0
- angle_coeff @angle:13-55-45 harmonic 35.0 118.4
- angle_coeff @angle:45-55-48 harmonic 35.0 120.0
- angle_coeff @angle:2-55-48 harmonic 50.0 123.2
- angle_coeff @angle:6-55-48 harmonic 50.0 123.2
- angle_coeff @angle:13-55-48 harmonic 50.0 123.2
- angle_coeff @angle:2-55-54 harmonic 35.0 118.4
- angle_coeff @angle:13-55-54 harmonic 35.0 118.4
- angle_coeff @angle:48-55-54 harmonic 35.0 120.0
- angle_coeff @angle:54-55-54 harmonic 35.0 120.0
- angle_coeff @angle:45-55-59 harmonic 35.0 120.0
- angle_coeff @angle:3-56-13 harmonic 70.0 120.5
- angle_coeff @angle:13-56-18 harmonic 70.0 120.0
- angle_coeff @angle:25-56-48 harmonic 5.0 120.0
- angle_coeff @angle:45-56-48 harmonic 35.0 113.0
- angle_coeff @angle:13-56-48 harmonic 50.0 118.0
- angle_coeff @angle:48-56-48 harmonic 70.0 117.0
- angle_coeff @angle:3-56-48 harmonic 70.0 120.5
- angle_coeff @angle:13-56-56 harmonic 70.0 117.0
- angle_coeff @angle:48-56-56 harmonic 70.0 117.0
- angle_coeff @angle:25-56-59 harmonic 5.0 119.8
- angle_coeff @angle:48-56-59 harmonic 70.0 118.6
- angle_coeff @angle:59-56-59 harmonic 70.0 118.6
- angle_coeff @angle:59-56-60 harmonic 70.0 111.0
- angle_coeff @angle:48-56-60 harmonic 70.0 112.2
- angle_coeff @angle:59-56-82 harmonic 70.0 111.0
- angle_coeff @angle:48-56-86 harmonic 70.0 117.0
- angle_coeff @angle:13-56-103 harmonic 70.0 114.0
- angle_coeff @angle:3-57-3 harmonic 70.0 126.4
- angle_coeff @angle:3-57-45 harmonic 35.0 116.8
- angle_coeff @angle:45-57-47 harmonic 35.0 119.2
- angle_coeff @angle:3-57-47 harmonic 70.0 121.6
- angle_coeff @angle:45-57-48 harmonic 35.0 118.0
- angle_coeff @angle:3-57-48 harmonic 70.0 125.2
- angle_coeff @angle:48-57-48 harmonic 70.0 125.2
- angle_coeff @angle:45-57-60 harmonic 30.0 125.8
- angle_coeff @angle:13-57-60 harmonic 70.0 125.8
- angle_coeff @angle:60-57-61 harmonic 56.0 113.1
- angle_coeff @angle:45-57-61 harmonic 56.0 118.4
- angle_coeff @angle:13-57-61 harmonic 70.0 118.4
- angle_coeff @angle:48-57-61 harmonic 70.0 118.4
- angle_coeff @angle:45-57-62 harmonic 30.0 128.8
- angle_coeff @angle:60-57-62 harmonic 70.0 105.4
- angle_coeff @angle:48-57-62 harmonic 70.0 109.8
- angle_coeff @angle:13-57-62 harmonic 70.0 128.8
- angle_coeff @angle:45-57-81 harmonic 35.0 123.1
- angle_coeff @angle:45-57-82 harmonic 35.0 120.0
- angle_coeff @angle:61-57-82 harmonic 56.0 113.1
- angle_coeff @angle:60-57-82 harmonic 70.0 109.8
- angle_coeff @angle:45-57-84 harmonic 35.0 120.0
- angle_coeff @angle:61-57-84 harmonic 56.0 113.1
- angle_coeff @angle:60-57-84 harmonic 70.0 109.8
- angle_coeff @angle:82-57-84 harmonic 70.0 109.8
- angle_coeff @angle:84-57-84 harmonic 70.0 109.8
- angle_coeff @angle:81-57-84 harmonic 70.0 111.6
- angle_coeff @angle:45-57-85 harmonic 35.0 120.0
- angle_coeff @angle:82-57-85 harmonic 70.0 109.8
- angle_coeff @angle:24-59-55 harmonic 70.0 116.0
- angle_coeff @angle:49-59-56 harmonic 35.0 115.45
- angle_coeff @angle:13-59-56 harmonic 70.0 115.5
- angle_coeff @angle:55-59-56 harmonic 70.0 119.3
- angle_coeff @angle:24-59-56 harmonic 70.0 123.3
- angle_coeff @angle:56-59-56 harmonic 70.0 129.1
- angle_coeff @angle:56-59-63 harmonic 35.0 115.45
- angle_coeff @angle:13-60-48 harmonic 70.0 120.0
- angle_coeff @angle:48-60-48 harmonic 85.0 134.9
- angle_coeff @angle:56-60-57 harmonic 70.0 126.2
- angle_coeff @angle:57-60-60 harmonic 70.0 106.2
- angle_coeff @angle:20-60-60 harmonic 70.0 110.6
- angle_coeff @angle:16-60-60 harmonic 70.0 111.0
- angle_coeff @angle:13-60-60 harmonic 70.0 120.0
- angle_coeff @angle:24-60-60 harmonic 70.0 127.7
- angle_coeff @angle:56-60-60 harmonic 70.0 127.7
- angle_coeff @angle:48-60-60 harmonic 85.0 117.3
- angle_coeff @angle:3-60-60 harmonic 85.0 119.2
- angle_coeff @angle:60-60-61 harmonic 70.0 111.0
- angle_coeff @angle:24-60-61 harmonic 70.0 126.2
- angle_coeff @angle:3-60-61 harmonic 70.0 130.0
- angle_coeff @angle:48-60-61 harmonic 70.0 132.4
- angle_coeff @angle:12-60-80 harmonic 85.0 134.9
- angle_coeff @angle:48-60-80 harmonic 85.0 134.9
- angle_coeff @angle:80-60-81 harmonic 85.0 108.8
- angle_coeff @angle:12-60-81 harmonic 85.0 116.2
- angle_coeff @angle:48-60-81 harmonic 85.0 116.2
- angle_coeff @angle:3-60-84 harmonic 70.0 130.0
- angle_coeff @angle:60-60-87 harmonic 70.0 107.3
- angle_coeff @angle:57-60-87 harmonic 70.0 107.7
- angle_coeff @angle:81-60-87 harmonic 85.0 108.8
- angle_coeff @angle:12-60-87 harmonic 85.0 134.9
- angle_coeff @angle:48-60-87 harmonic 85.0 134.9
- angle_coeff @angle:60-60-105 harmonic 70.0 106.2
- angle_coeff @angle:56-60-105 harmonic 70.0 126.2
- angle_coeff @angle:48-61-48 harmonic 70.0 125.2
- angle_coeff @angle:25-61-57 harmonic 10.0 125.0
- angle_coeff @angle:25-61-61 harmonic 10.0 125.0
- angle_coeff @angle:60-61-62 harmonic 70.0 103.8
- angle_coeff @angle:25-61-82 harmonic 10.0 125.0
- angle_coeff @angle:61-61-82 harmonic 70.0 109.0
- angle_coeff @angle:60-61-82 harmonic 70.0 110.0
- angle_coeff @angle:82-61-83 harmonic 70.0 110.0
- angle_coeff @angle:57-61-84 harmonic 70.0 104.1
- angle_coeff @angle:82-61-84 harmonic 70.0 110.0
- angle_coeff @angle:57-61-88 harmonic 70.0 104.1
- angle_coeff @angle:20-61-88 harmonic 70.0 105.3
- angle_coeff @angle:49-62-57 harmonic 35.0 120.0
- angle_coeff @angle:49-62-61 harmonic 35.0 120.0
- angle_coeff @angle:57-62-61 harmonic 70.0 113.9
- angle_coeff @angle:57-62-63 harmonic 35.0 123.05
- angle_coeff @angle:61-62-63 harmonic 35.0 123.05
- angle_coeff @angle:49-62-105 harmonic 35.0 120.0
- angle_coeff @angle:63-62-105 harmonic 35.0 123.05
- angle_coeff @angle:61-62-105 harmonic 70.0 113.9
- angle_coeff @angle:5-64-5 harmonic 45.0 102.6
- angle_coeff @angle:4-64-5 harmonic 100.0 108.23
- angle_coeff @angle:4-64-13 harmonic 45.0 109.5
- angle_coeff @angle:5-64-20 harmonic 45.0 102.6
- angle_coeff @angle:20-64-20 harmonic 45.0 102.6
- angle_coeff @angle:13-64-20 harmonic 45.0 109.5
- angle_coeff @angle:4-64-20 harmonic 100.0 108.23
- angle_coeff @angle:4-64-48 harmonic 45.0 109.5
- angle_coeff @angle:5-64-48 harmonic 45.0 109.5
- angle_coeff @angle:20-64-48 harmonic 45.0 109.5
- angle_coeff @angle:5-64-52 harmonic 45.0 108.23
- angle_coeff @angle:13-64-52 harmonic 45.0 109.5
- angle_coeff @angle:20-64-52 harmonic 100.0 108.23
- angle_coeff @angle:52-64-52 harmonic 140.0 119.9
- angle_coeff @angle:25-65-25 harmonic 33.0 109.47
- angle_coeff @angle:25-66-25 harmonic 33.0 109.47
- angle_coeff @angle:78-77-78 harmonic 150.0 180.0
- angle_coeff @angle:6-79-11 harmonic 62.0 98.9
- angle_coeff @angle:13-79-13 harmonic 62.0 102.0
- angle_coeff @angle:5-79-13 harmonic 75.0 96.4
- angle_coeff @angle:5-79-23 harmonic 74.0 108.7
- angle_coeff @angle:13-79-23 harmonic 74.0 108.9
- angle_coeff @angle:23-79-23 harmonic 104.0 119.0
- angle_coeff @angle:13-79-24 harmonic 100.0 103.0
- angle_coeff @angle:23-79-24 harmonic 120.0 107.0
- angle_coeff @angle:13-79-44 harmonic 62.0 102.0
- angle_coeff @angle:23-79-44 harmonic 74.0 108.9
- angle_coeff @angle:13-79-48 harmonic 62.0 102.0
- angle_coeff @angle:23-79-48 harmonic 74.0 107.2
- angle_coeff @angle:5-79-48 harmonic 75.0 96.4
- angle_coeff @angle:24-79-48 harmonic 100.0 103.0
- angle_coeff @angle:13-79-82 harmonic 62.0 102.0
- angle_coeff @angle:46-80-60 harmonic 35.0 126.8
- angle_coeff @angle:2-80-60 harmonic 70.0 128.6
- angle_coeff @angle:13-80-60 harmonic 70.0 128.6
- angle_coeff @angle:46-80-84 harmonic 35.0 126.8
- angle_coeff @angle:2-80-84 harmonic 70.0 125.0
- angle_coeff @angle:13-80-84 harmonic 70.0 125.0
- angle_coeff @angle:60-80-84 harmonic 85.0 106.4
- angle_coeff @angle:12-81-57 harmonic 70.0 132.8
- angle_coeff @angle:48-81-57 harmonic 70.0 132.8
- angle_coeff @angle:57-81-60 harmonic 70.0 104.4
- angle_coeff @angle:12-81-60 harmonic 85.0 122.7
- angle_coeff @angle:48-81-60 harmonic 85.0 122.7
- angle_coeff @angle:13-82-16 harmonic 70.0 125.0
- angle_coeff @angle:16-82-24 harmonic 70.0 125.0
- angle_coeff @angle:16-82-44 harmonic 70.0 120.2
- angle_coeff @angle:20-82-49 harmonic 35.0 117.0
- angle_coeff @angle:16-82-49 harmonic 35.0 125.0
- angle_coeff @angle:49-82-57 harmonic 35.0 120.0
- angle_coeff @angle:57-82-57 harmonic 70.0 120.0
- angle_coeff @angle:13-82-57 harmonic 70.0 125.0
- angle_coeff @angle:48-82-57 harmonic 70.0 125.0
- angle_coeff @angle:56-82-57 harmonic 70.0 126.2
- angle_coeff @angle:49-82-61 harmonic 35.0 120.0
- angle_coeff @angle:16-82-61 harmonic 70.0 115.0
- angle_coeff @angle:20-82-61 harmonic 70.0 115.0
- angle_coeff @angle:57-82-61 harmonic 70.0 120.0
- angle_coeff @angle:13-82-61 harmonic 70.0 125.0
- angle_coeff @angle:44-82-61 harmonic 70.0 126.1
- angle_coeff @angle:24-82-61 harmonic 70.0 126.2
- angle_coeff @angle:57-82-79 harmonic 70.0 120.0
- angle_coeff @angle:61-82-79 harmonic 70.0 120.0
- angle_coeff @angle:20-82-86 harmonic 70.0 122.0
- angle_coeff @angle:61-82-86 harmonic 70.0 130.0
- angle_coeff @angle:57-82-87 harmonic 70.0 106.2
- angle_coeff @angle:56-82-87 harmonic 70.0 127.7
- angle_coeff @angle:49-83-61 harmonic 35.0 120.0
- angle_coeff @angle:48-83-61 harmonic 70.0 111.0
- angle_coeff @angle:13-83-61 harmonic 70.0 124.5
- angle_coeff @angle:49-83-84 harmonic 35.0 128.2
- angle_coeff @angle:61-83-84 harmonic 70.0 111.0
- angle_coeff @angle:13-83-84 harmonic 70.0 130.7
- angle_coeff @angle:13-84-16 harmonic 70.0 125.0
- angle_coeff @angle:13-84-20 harmonic 70.0 121.6
- angle_coeff @angle:16-84-24 harmonic 70.0 125.0
- angle_coeff @angle:20-84-49 harmonic 35.0 113.4
- angle_coeff @angle:16-84-49 harmonic 35.0 125.0
- angle_coeff @angle:48-84-49 harmonic 35.0 130.7
- angle_coeff @angle:49-84-50 harmonic 35.0 130.7
- angle_coeff @angle:20-84-50 harmonic 70.0 110.0
- angle_coeff @angle:49-84-57 harmonic 35.0 121.6
- angle_coeff @angle:13-84-57 harmonic 70.0 121.6
- angle_coeff @angle:48-84-57 harmonic 70.0 121.6
- angle_coeff @angle:3-84-57 harmonic 85.0 120.0
- angle_coeff @angle:57-84-58 harmonic 35.0 120.0
- angle_coeff @angle:13-84-61 harmonic 70.0 118.9
- angle_coeff @angle:49-84-80 harmonic 35.0 120.0
- angle_coeff @angle:57-84-80 harmonic 70.0 108.7
- angle_coeff @angle:49-84-83 harmonic 35.0 130.7
- angle_coeff @angle:57-84-83 harmonic 70.0 106.3
- angle_coeff @angle:20-84-83 harmonic 70.0 108.0
- angle_coeff @angle:16-84-83 harmonic 70.0 111.0
- angle_coeff @angle:13-84-83 harmonic 70.0 130.7
- angle_coeff @angle:13-84-84 harmonic 70.0 120.0
- angle_coeff @angle:57-84-84 harmonic 70.0 120.0
- angle_coeff @angle:61-84-84 harmonic 70.0 120.0
- angle_coeff @angle:20-84-86 harmonic 70.0 121.6
- angle_coeff @angle:57-84-86 harmonic 70.0 121.6
- angle_coeff @angle:49-84-87 harmonic 35.0 132.1
- angle_coeff @angle:57-84-87 harmonic 70.0 107.7
- angle_coeff @angle:20-84-87 harmonic 70.0 110.6
- angle_coeff @angle:16-84-87 harmonic 70.0 111.0
- angle_coeff @angle:61-84-87 harmonic 70.0 111.9
- angle_coeff @angle:13-84-87 harmonic 70.0 132.1
- angle_coeff @angle:48-84-87 harmonic 70.0 132.1
- angle_coeff @angle:86-84-87 harmonic 70.0 132.1
- angle_coeff @angle:3-84-87 harmonic 85.0 120.0
- angle_coeff @angle:49-85-57 harmonic 35.0 120.0
- angle_coeff @angle:13-85-57 harmonic 70.0 121.6
- angle_coeff @angle:49-85-85 harmonic 35.0 130.7
- angle_coeff @angle:57-85-85 harmonic 70.0 106.3
- angle_coeff @angle:13-85-85 harmonic 70.0 130.7
- angle_coeff @angle:48-86-48 harmonic 63.0 120.0
- angle_coeff @angle:48-86-56 harmonic 70.0 124.0
- angle_coeff @angle:48-86-82 harmonic 63.0 120.0
- angle_coeff @angle:48-86-83 harmonic 63.0 120.0
- angle_coeff @angle:48-86-84 harmonic 63.0 120.0
- angle_coeff @angle:48-86-86 harmonic 63.0 120.0
- angle_coeff @angle:56-86-86 harmonic 70.0 124.0
- angle_coeff @angle:48-86-87 harmonic 63.0 120.0
- angle_coeff @angle:48-86-88 harmonic 63.0 120.0
- angle_coeff @angle:49-87-60 harmonic 35.0 120.0
- angle_coeff @angle:46-87-60 harmonic 35.0 126.8
- angle_coeff @angle:13-87-60 harmonic 70.0 128.6
- angle_coeff @angle:49-87-84 harmonic 35.0 125.7
- angle_coeff @angle:46-87-84 harmonic 35.0 126.8
- angle_coeff @angle:84-87-84 harmonic 70.0 103.8
- angle_coeff @angle:82-87-84 harmonic 70.0 110.4
- angle_coeff @angle:2-87-84 harmonic 70.0 125.0
- angle_coeff @angle:13-87-84 harmonic 70.0 125.0
- angle_coeff @angle:3-87-84 harmonic 70.0 130.0
- angle_coeff @angle:60-87-84 harmonic 85.0 106.4
- angle_coeff @angle:84-87-86 harmonic 70.0 125.7
- angle_coeff @angle:49-87-87 harmonic 35.0 127.5
- angle_coeff @angle:60-87-87 harmonic 70.0 107.3
- angle_coeff @angle:84-87-87 harmonic 70.0 107.3
- angle_coeff @angle:86-87-87 harmonic 70.0 127.5
- angle_coeff @angle:84-87-88 harmonic 70.0 103.8
- angle_coeff @angle:48-88-49 harmonic 35.0 128.6
- angle_coeff @angle:49-88-61 harmonic 35.0 118.9
- angle_coeff @angle:13-88-61 harmonic 70.0 118.9
- angle_coeff @angle:19-88-61 harmonic 70.0 118.9
- angle_coeff @angle:61-88-87 harmonic 70.0 111.9
- angle_coeff @angle:4-89-90 harmonic 80.0 134.0
- angle_coeff @angle:90-89-91 harmonic 70.0 91.0
- angle_coeff @angle:4-89-91 harmonic 80.0 134.0
- angle_coeff @angle:13-90-89 harmonic 55.0 127.0
- angle_coeff @angle:89-90-91 harmonic 50.0 94.0
- angle_coeff @angle:13-90-91 harmonic 50.0 126.0
- angle_coeff @angle:24-91-46 harmonic 35.0 108.0
- angle_coeff @angle:13-91-46 harmonic 35.0 114.3
- angle_coeff @angle:44-91-46 harmonic 35.0 114.3
- angle_coeff @angle:46-91-46 harmonic 35.0 114.3
- angle_coeff @angle:16-91-46 harmonic 37.5 108.0
- angle_coeff @angle:46-91-47 harmonic 35.0 109.5
- angle_coeff @angle:46-91-89 harmonic 37.5 110.0
- angle_coeff @angle:24-91-89 harmonic 70.0 117.0
- angle_coeff @angle:46-91-90 harmonic 35.0 111.0
- angle_coeff @angle:16-91-90 harmonic 55.0 109.0
- angle_coeff @angle:91-91-91 harmonic 30.0 79.2
- angle_coeff @angle:13-91-91 harmonic 37.5 117.2
- angle_coeff @angle:44-91-91 harmonic 37.5 117.2
- angle_coeff @angle:46-91-91 harmonic 37.5 117.2
- angle_coeff @angle:24-91-91 harmonic 37.5 126.0
- angle_coeff @angle:16-91-91 harmonic 55.0 128.0
- angle_coeff @angle:89-91-91 harmonic 63.0 85.0
- angle_coeff @angle:47-91-91 harmonic 63.0 114.0
- angle_coeff @angle:90-91-91 harmonic 80.0 89.0
- angle_coeff @angle:13-95-13 harmonic 172.8 120.0
- angle_coeff @angle:13-95-46 harmonic 144.0 120.0
- angle_coeff @angle:13-101-45 harmonic 35.0 109.5
- angle_coeff @angle:45-101-45 harmonic 43.6 106.4
- angle_coeff @angle:45-101-48 harmonic 50.0 112.5
- angle_coeff @angle:13-101-48 harmonic 50.0 120.5
- angle_coeff @angle:13-102-103 harmonic 80.0 117.5
- angle_coeff @angle:48-102-103 harmonic 80.0 117.5
- angle_coeff @angle:103-102-103 harmonic 80.0 125.0
- angle_coeff @angle:25-103-25 harmonic 10.0 109.5
- angle_coeff @angle:25-103-102 harmonic 10.0 109.5
- angle_coeff @angle:13-104-13 harmonic 45.0 109.5
- angle_coeff @angle:3-105-10 harmonic 70.0 117.6
- angle_coeff @angle:3-105-13 harmonic 70.0 117.6
- angle_coeff @angle:3-105-45 harmonic 35.0 119.2
- angle_coeff @angle:45-105-47 harmonic 35.0 119.2
- angle_coeff @angle:13-105-47 harmonic 70.0 121.2
- angle_coeff @angle:3-105-47 harmonic 70.0 121.6
- angle_coeff @angle:3-105-51 harmonic 70.0 117.6
- angle_coeff @angle:47-105-51 harmonic 70.0 121.2
- angle_coeff @angle:45-105-60 harmonic 30.0 125.8
- angle_coeff @angle:6-105-60 harmonic 70.0 125.8
- angle_coeff @angle:10-105-60 harmonic 70.0 125.8
- angle_coeff @angle:13-105-60 harmonic 70.0 125.8
- angle_coeff @angle:51-105-60 harmonic 70.0 125.8
- angle_coeff @angle:45-105-62 harmonic 30.0 128.8
- angle_coeff @angle:60-105-62 harmonic 70.0 105.4
- angle_coeff @angle:6-105-62 harmonic 70.0 128.8
- angle_coeff @angle:10-105-62 harmonic 70.0 128.8
- angle_coeff @angle:13-105-62 harmonic 70.0 128.8
- angle_coeff @angle:51-105-62 harmonic 70.0 128.8
- angle_coeff @angle:4-106-24 harmonic 20.0 109.5
- angle_coeff @angle:24-106-24 harmonic 20.0 109.5
- angle_coeff @angle:13-107-13 harmonic 50.0 118.0
- angle_coeff @angle:3-107-13 harmonic 50.0 121.9
- angle_coeff @angle:1-108-13 harmonic 35.0 110.5
- angle_coeff @angle:13-108-13 harmonic 60.0 110.0
- angle_coeff @angle:13-108-20 harmonic 60.0 100.0
- angle_coeff @angle:20-108-20 harmonic 60.0 110.0
- angle_coeff @angle:13-108-21 harmonic 35.0 110.5
- angle_coeff @angle:45-108-45 harmonic 35.0 109.5
- angle_coeff @angle:13-108-45 harmonic 35.0 110.5
- angle_coeff @angle:46-108-46 harmonic 35.0 109.5
- angle_coeff @angle:13-108-46 harmonic 35.0 110.5
- angle_coeff @angle:13-108-65 harmonic 35.0 110.5
- angle_coeff @angle:13-108-66 harmonic 35.0 110.5
- angle_coeff @angle:13-108-108 harmonic 50.0 112.0
- angle_coeff @angle:46-109-48 harmonic 35.0 123.3
- angle_coeff @angle:46-109-50 harmonic 35.0 120.0
- angle_coeff @angle:13-109-50 harmonic 70.0 124.0
- angle_coeff @angle:46-109-109 harmonic 35.0 120.0
- angle_coeff @angle:13-109-109 harmonic 70.0 124.0
- angle_coeff @angle:50-109-109 harmonic 70.0 124.0
- angle_coeff @angle:48-109-109 harmonic 85.0 117.0
- angle_coeff @angle:4-110-47 harmonic 160.0 180.0
- angle_coeff @angle:47-110-47 harmonic 160.0 180.0
+ angle_coeff @angle:025_001_025 33.0 109.47
+ angle_coeff @angle:001_002_002 50.0 109.5
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+ angle_coeff @angle:061_061_082 70.0 109.0
+ angle_coeff @angle:060_061_082 70.0 110.0
+ angle_coeff @angle:082_061_083 70.0 110.0
+ angle_coeff @angle:057_061_084 70.0 104.1
+ angle_coeff @angle:082_061_084 70.0 110.0
+ angle_coeff @angle:057_061_088 70.0 104.1
+ angle_coeff @angle:020_061_088 70.0 105.3
+ angle_coeff @angle:049_062_057 35.0 120.0
+ angle_coeff @angle:049_062_061 35.0 120.0
+ angle_coeff @angle:057_062_061 70.0 113.9
+ angle_coeff @angle:057_062_063 35.0 123.05
+ angle_coeff @angle:061_062_063 35.0 123.05
+ angle_coeff @angle:049_062_105 35.0 120.0
+ angle_coeff @angle:063_062_105 35.0 123.05
+ angle_coeff @angle:061_062_105 70.0 113.9
+ angle_coeff @angle:005_064_005 45.0 102.6
+ angle_coeff @angle:004_064_005 100.0 108.23
+ angle_coeff @angle:004_064_013 45.0 109.5
+ angle_coeff @angle:005_064_020 45.0 102.6
+ angle_coeff @angle:020_064_020 45.0 102.6
+ angle_coeff @angle:013_064_020 45.0 109.5
+ angle_coeff @angle:004_064_020 100.0 108.23
+ angle_coeff @angle:004_064_048 45.0 109.5
+ angle_coeff @angle:005_064_048 45.0 109.5
+ angle_coeff @angle:020_064_048 45.0 109.5
+ angle_coeff @angle:005_064_052 45.0 108.23
+ angle_coeff @angle:013_064_052 45.0 109.5
+ angle_coeff @angle:020_064_052 100.0 108.23
+ angle_coeff @angle:052_064_052 140.0 119.9
+ angle_coeff @angle:025_065_025 33.0 109.47
+ angle_coeff @angle:025_066_025 33.0 109.47
+ angle_coeff @angle:078_077_078 150.0 180.0
+ angle_coeff @angle:006_079_011 62.0 98.9
+ angle_coeff @angle:013_079_013 62.0 102.0
+ angle_coeff @angle:005_079_013 75.0 96.4
+ angle_coeff @angle:005_079_023 74.0 108.7
+ angle_coeff @angle:013_079_023 74.0 108.9
+ angle_coeff @angle:023_079_023 104.0 119.0
+ angle_coeff @angle:013_079_024 100.0 103.0
+ angle_coeff @angle:023_079_024 120.0 107.0
+ angle_coeff @angle:013_079_044 62.0 102.0
+ angle_coeff @angle:023_079_044 74.0 108.9
+ angle_coeff @angle:013_079_048 62.0 102.0
+ angle_coeff @angle:023_079_048 74.0 107.2
+ angle_coeff @angle:005_079_048 75.0 96.4
+ angle_coeff @angle:024_079_048 100.0 103.0
+ angle_coeff @angle:013_079_082 62.0 102.0
+ angle_coeff @angle:046_080_060 35.0 126.8
+ angle_coeff @angle:002_080_060 70.0 128.6
+ angle_coeff @angle:013_080_060 70.0 128.6
+ angle_coeff @angle:046_080_084 35.0 126.8
+ angle_coeff @angle:002_080_084 70.0 125.0
+ angle_coeff @angle:013_080_084 70.0 125.0
+ angle_coeff @angle:060_080_084 85.0 106.4
+ angle_coeff @angle:012_081_057 70.0 132.8
+ angle_coeff @angle:048_081_057 70.0 132.8
+ angle_coeff @angle:057_081_060 70.0 104.4
+ angle_coeff @angle:012_081_060 85.0 122.7
+ angle_coeff @angle:048_081_060 85.0 122.7
+ angle_coeff @angle:013_082_016 70.0 125.0
+ angle_coeff @angle:016_082_024 70.0 125.0
+ angle_coeff @angle:016_082_044 70.0 120.2
+ angle_coeff @angle:020_082_049 35.0 117.0
+ angle_coeff @angle:016_082_049 35.0 125.0
+ angle_coeff @angle:049_082_057 35.0 120.0
+ angle_coeff @angle:057_082_057 70.0 120.0
+ angle_coeff @angle:013_082_057 70.0 125.0
+ angle_coeff @angle:048_082_057 70.0 125.0
+ angle_coeff @angle:056_082_057 70.0 126.2
+ angle_coeff @angle:049_082_061 35.0 120.0
+ angle_coeff @angle:016_082_061 70.0 115.0
+ angle_coeff @angle:020_082_061 70.0 115.0
+ angle_coeff @angle:057_082_061 70.0 120.0
+ angle_coeff @angle:013_082_061 70.0 125.0
+ angle_coeff @angle:044_082_061 70.0 126.1
+ angle_coeff @angle:024_082_061 70.0 126.2
+ angle_coeff @angle:057_082_079 70.0 120.0
+ angle_coeff @angle:061_082_079 70.0 120.0
+ angle_coeff @angle:020_082_086 70.0 122.0
+ angle_coeff @angle:061_082_086 70.0 130.0
+ angle_coeff @angle:057_082_087 70.0 106.2
+ angle_coeff @angle:056_082_087 70.0 127.7
+ angle_coeff @angle:049_083_061 35.0 120.0
+ angle_coeff @angle:048_083_061 70.0 111.0
+ angle_coeff @angle:013_083_061 70.0 124.5
+ angle_coeff @angle:049_083_084 35.0 128.2
+ angle_coeff @angle:061_083_084 70.0 111.0
+ angle_coeff @angle:013_083_084 70.0 130.7
+ angle_coeff @angle:013_084_016 70.0 125.0
+ angle_coeff @angle:013_084_020 70.0 121.6
+ angle_coeff @angle:016_084_024 70.0 125.0
+ angle_coeff @angle:020_084_049 35.0 113.4
+ angle_coeff @angle:016_084_049 35.0 125.0
+ angle_coeff @angle:048_084_049 35.0 130.7
+ angle_coeff @angle:049_084_050 35.0 130.7
+ angle_coeff @angle:020_084_050 70.0 110.0
+ angle_coeff @angle:049_084_057 35.0 121.6
+ angle_coeff @angle:013_084_057 70.0 121.6
+ angle_coeff @angle:048_084_057 70.0 121.6
+ angle_coeff @angle:003_084_057 85.0 120.0
+ angle_coeff @angle:057_084_058 35.0 120.0
+ angle_coeff @angle:013_084_061 70.0 118.9
+ angle_coeff @angle:049_084_080 35.0 120.0
+ angle_coeff @angle:057_084_080 70.0 108.7
+ angle_coeff @angle:049_084_083 35.0 130.7
+ angle_coeff @angle:057_084_083 70.0 106.3
+ angle_coeff @angle:020_084_083 70.0 108.0
+ angle_coeff @angle:016_084_083 70.0 111.0
+ angle_coeff @angle:013_084_083 70.0 130.7
+ angle_coeff @angle:013_084_084 70.0 120.0
+ angle_coeff @angle:057_084_084 70.0 120.0
+ angle_coeff @angle:061_084_084 70.0 120.0
+ angle_coeff @angle:020_084_086 70.0 121.6
+ angle_coeff @angle:057_084_086 70.0 121.6
+ angle_coeff @angle:049_084_087 35.0 132.1
+ angle_coeff @angle:057_084_087 70.0 107.7
+ angle_coeff @angle:020_084_087 70.0 110.6
+ angle_coeff @angle:016_084_087 70.0 111.0
+ angle_coeff @angle:061_084_087 70.0 111.9
+ angle_coeff @angle:013_084_087 70.0 132.1
+ angle_coeff @angle:048_084_087 70.0 132.1
+ angle_coeff @angle:086_084_087 70.0 132.1
+ angle_coeff @angle:003_084_087 85.0 120.0
+ angle_coeff @angle:049_085_057 35.0 120.0
+ angle_coeff @angle:013_085_057 70.0 121.6
+ angle_coeff @angle:049_085_085 35.0 130.7
+ angle_coeff @angle:057_085_085 70.0 106.3
+ angle_coeff @angle:013_085_085 70.0 130.7
+ angle_coeff @angle:048_086_048 63.0 120.0
+ angle_coeff @angle:048_086_056 70.0 124.0
+ angle_coeff @angle:048_086_082 63.0 120.0
+ angle_coeff @angle:048_086_083 63.0 120.0
+ angle_coeff @angle:048_086_084 63.0 120.0
+ angle_coeff @angle:048_086_086 63.0 120.0
+ angle_coeff @angle:056_086_086 70.0 124.0
+ angle_coeff @angle:048_086_087 63.0 120.0
+ angle_coeff @angle:048_086_088 63.0 120.0
+ angle_coeff @angle:049_087_060 35.0 120.0
+ angle_coeff @angle:046_087_060 35.0 126.8
+ angle_coeff @angle:013_087_060 70.0 128.6
+ angle_coeff @angle:049_087_084 35.0 125.7
+ angle_coeff @angle:046_087_084 35.0 126.8
+ angle_coeff @angle:084_087_084 70.0 103.8
+ angle_coeff @angle:082_087_084 70.0 110.4
+ angle_coeff @angle:002_087_084 70.0 125.0
+ angle_coeff @angle:013_087_084 70.0 125.0
+ angle_coeff @angle:003_087_084 70.0 130.0
+ angle_coeff @angle:060_087_084 85.0 106.4
+ angle_coeff @angle:084_087_086 70.0 125.7
+ angle_coeff @angle:049_087_087 35.0 127.5
+ angle_coeff @angle:060_087_087 70.0 107.3
+ angle_coeff @angle:084_087_087 70.0 107.3
+ angle_coeff @angle:086_087_087 70.0 127.5
+ angle_coeff @angle:084_087_088 70.0 103.8
+ angle_coeff @angle:048_088_049 35.0 128.6
+ angle_coeff @angle:049_088_061 35.0 118.9
+ angle_coeff @angle:013_088_061 70.0 118.9
+ angle_coeff @angle:019_088_061 70.0 118.9
+ angle_coeff @angle:061_088_087 70.0 111.9
+ angle_coeff @angle:004_089_090 80.0 134.0
+ angle_coeff @angle:090_089_091 70.0 91.0
+ angle_coeff @angle:004_089_091 80.0 134.0
+ angle_coeff @angle:013_090_089 55.0 127.0
+ angle_coeff @angle:089_090_091 50.0 94.0
+ angle_coeff @angle:013_090_091 50.0 126.0
+ angle_coeff @angle:024_091_046 35.0 108.0
+ angle_coeff @angle:013_091_046 35.0 114.3
+ angle_coeff @angle:044_091_046 35.0 114.3
+ angle_coeff @angle:046_091_046 35.0 114.3
+ angle_coeff @angle:016_091_046 37.5 108.0
+ angle_coeff @angle:046_091_047 35.0 109.5
+ angle_coeff @angle:046_091_089 37.5 110.0
+ angle_coeff @angle:024_091_089 70.0 117.0
+ angle_coeff @angle:046_091_090 35.0 111.0
+ angle_coeff @angle:016_091_090 55.0 109.0
+ angle_coeff @angle:091_091_091 30.0 79.2
+ angle_coeff @angle:013_091_091 37.5 117.2
+ angle_coeff @angle:044_091_091 37.5 117.2
+ angle_coeff @angle:046_091_091 37.5 117.2
+ angle_coeff @angle:024_091_091 37.5 126.0
+ angle_coeff @angle:016_091_091 55.0 128.0
+ angle_coeff @angle:089_091_091 63.0 85.0
+ angle_coeff @angle:047_091_091 63.0 114.0
+ angle_coeff @angle:090_091_091 80.0 89.0
+ angle_coeff @angle:013_095_013 172.8 120.0
+ angle_coeff @angle:013_095_046 144.0 120.0
+ angle_coeff @angle:013_101_045 35.0 109.5
+ angle_coeff @angle:045_101_045 43.6 106.4
+ angle_coeff @angle:045_101_048 50.0 112.5
+ angle_coeff @angle:013_101_048 50.0 120.5
+ angle_coeff @angle:013_102_103 80.0 117.5
+ angle_coeff @angle:048_102_103 80.0 117.5
+ angle_coeff @angle:103_102_103 80.0 125.0
+ angle_coeff @angle:025_103_025 10.0 109.5
+ angle_coeff @angle:025_103_102 10.0 109.5
+ angle_coeff @angle:013_104_013 45.0 109.5
+ angle_coeff @angle:003_105_010 70.0 117.6
+ angle_coeff @angle:003_105_013 70.0 117.6
+ angle_coeff @angle:003_105_045 35.0 119.2
+ angle_coeff @angle:045_105_047 35.0 119.2
+ angle_coeff @angle:013_105_047 70.0 121.2
+ angle_coeff @angle:003_105_047 70.0 121.6
+ angle_coeff @angle:003_105_051 70.0 117.6
+ angle_coeff @angle:047_105_051 70.0 121.2
+ angle_coeff @angle:045_105_060 30.0 125.8
+ angle_coeff @angle:006_105_060 70.0 125.8
+ angle_coeff @angle:010_105_060 70.0 125.8
+ angle_coeff @angle:013_105_060 70.0 125.8
+ angle_coeff @angle:051_105_060 70.0 125.8
+ angle_coeff @angle:045_105_062 30.0 128.8
+ angle_coeff @angle:060_105_062 70.0 105.4
+ angle_coeff @angle:006_105_062 70.0 128.8
+ angle_coeff @angle:010_105_062 70.0 128.8
+ angle_coeff @angle:013_105_062 70.0 128.8
+ angle_coeff @angle:051_105_062 70.0 128.8
+ angle_coeff @angle:004_106_024 20.0 109.5
+ angle_coeff @angle:024_106_024 20.0 109.5
+ angle_coeff @angle:013_107_013 50.0 118.0
+ angle_coeff @angle:003_107_013 50.0 121.9
+ angle_coeff @angle:001_108_013 35.0 110.5
+ angle_coeff @angle:013_108_013 60.0 110.0
+ angle_coeff @angle:013_108_020 60.0 100.0
+ angle_coeff @angle:020_108_020 60.0 110.0
+ angle_coeff @angle:013_108_021 35.0 110.5
+ angle_coeff @angle:045_108_045 35.0 109.5
+ angle_coeff @angle:013_108_045 35.0 110.5
+ angle_coeff @angle:046_108_046 35.0 109.5
+ angle_coeff @angle:013_108_046 35.0 110.5
+ angle_coeff @angle:013_108_065 35.0 110.5
+ angle_coeff @angle:013_108_066 35.0 110.5
+ angle_coeff @angle:013_108_108 50.0 112.0
+ angle_coeff @angle:046_109_048 35.0 123.3
+ angle_coeff @angle:046_109_050 35.0 120.0
+ angle_coeff @angle:013_109_050 70.0 124.0
+ angle_coeff @angle:046_109_109 35.0 120.0
+ angle_coeff @angle:013_109_109 70.0 124.0
+ angle_coeff @angle:050_109_109 70.0 124.0
+ angle_coeff @angle:048_109_109 85.0 117.0
+ angle_coeff @angle:004_110_047 160.0 180.0
+ angle_coeff @angle:047_110_047 160.0 180.0
} #(end of angle_coeffs)
# Rules for creating angle interactions according to atom type:
@@ -5492,1023 +5505,1023 @@ OPLSAA {
# (* = wildcard)
write_once("Data Angles By Type") {
- @angle:25-1-25 @atom:*_b*_a25_d*_i* @atom:*_b*_a1_d*_i* @atom:*_b*_a25_d*_i*
- @angle:1-2-2 @atom:*_b*_a1_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i*
- @angle:2-2-2 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i*
- @angle:2-2-3 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a3_d*_i*
- @angle:2-2-5 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a5_d*_i*
- @angle:2-2-6 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a6_d*_i*
- @angle:6-2-6 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a6_d*_i*
- @angle:5-2-6 @atom:*_b*_a5_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a6_d*_i*
- @angle:2-2-10 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i*
- @angle:3-2-10 @atom:*_b*_a3_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i*
- @angle:6-2-10 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i*
- @angle:10-2-10 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i*
- @angle:5-2-10 @atom:*_b*_a5_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i*
- @angle:10-2-12 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a12_d*_i*
- @angle:6-2-13 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a13_d*_i*
- @angle:10-2-15 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a15_d*_i*
- @angle:2-2-16 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a16_d*_i*
- @angle:10-2-16 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a16_d*_i*
- @angle:2-2-20 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a20_d*_i*
- @angle:6-2-20 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a20_d*_i*
- @angle:10-2-20 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a20_d*_i*
- @angle:3-2-24 @atom:*_b*_a3_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a24_d*_i*
- @angle:2-2-24 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a24_d*_i*
- @angle:2-2-44 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i*
- @angle:6-2-44 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i*
- @angle:10-2-44 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i*
- @angle:13-2-44 @atom:*_b*_a13_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i*
- @angle:3-2-44 @atom:*_b*_a3_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i*
- @angle:2-2-48 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a48_d*_i*
- @angle:10-2-48 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a48_d*_i*
- @angle:2-2-51 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a51_d*_i*
- @angle:6-2-51 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a51_d*_i*
- @angle:2-2-53 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a53_d*_i*
- @angle:2-2-55 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a55_d*_i*
- @angle:10-2-80 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a80_d*_i*
- @angle:2-3-4 @atom:*_b*_a2_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a4_d*_i*
- @angle:1-3-4 @atom:*_b*_a1_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a4_d*_i*
- @angle:3-3-4 @atom:*_b*_a3_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a4_d*_i*
- @angle:4-3-4 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a4_d*_i*
- @angle:4-3-5 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a5_d*_i*
- @angle:4-3-6 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a6_d*_i*
- @angle:5-3-10 @atom:*_b*_a5_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a10_d*_i*
- @angle:4-3-10 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a10_d*_i*
- @angle:5-3-12 @atom:*_b*_a5_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a12_d*_i*
- @angle:12-3-12 @atom:*_b*_a12_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a12_d*_i*
- @angle:5-3-13 @atom:*_b*_a5_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i*
- @angle:13-3-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i*
- @angle:1-3-13 @atom:*_b*_a1_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i*
- @angle:3-3-13 @atom:*_b*_a3_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i*
- @angle:4-3-13 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i*
- @angle:10-3-20 @atom:*_b*_a10_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a20_d*_i*
- @angle:13-3-20 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a20_d*_i*
- @angle:4-3-20 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a20_d*_i*
- @angle:13-3-21 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a21_d*_i*
- @angle:4-3-21 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a21_d*_i*
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+ @angle:005_003_012 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i*
+ @angle:012_003_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i*
+ @angle:005_003_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:013_003_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:001_003_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:003_003_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:004_003_013 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:010_003_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:013_003_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:004_003_020 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:013_003_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a021*_d*_i*
+ @angle:004_003_021 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a021*_d*_i*
+ @angle:024_003_024 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:002_003_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:003_003_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:006_003_024 @atom:*_b*_a006*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:010_003_024 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:013_003_024 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:004_003_024 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:020_003_024 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:013_003_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:004_003_044 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:013_003_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:046_003_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:004_003_046 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:024_003_046 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:005_003_046 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:020_003_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:024_003_047 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:004_003_047 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:046_003_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:024_003_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:013_003_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:005_003_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:004_003_048 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:020_003_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:048_003_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:013_003_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:046_003_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:004_003_050 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:010_003_052 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
+ @angle:002_003_052 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
+ @angle:006_003_052 @atom:*_b*_a006*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
+ @angle:013_003_052 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
+ @angle:048_003_052 @atom:*_b*_a048*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
+ @angle:004_003_052 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
+ @angle:052_003_052 @atom:*_b*_a052*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i*
+ @angle:046_003_056 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:004_003_056 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:047_003_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:056_003_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:057_003_057 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:004_003_057 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:024_003_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:057_003_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:004_003_060 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:013_003_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a065*_d*_i*
+ @angle:004_003_065 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a065*_d*_i*
+ @angle:044_003_084 @atom:*_b*_a044*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:004_003_084 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:004_003_087 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a087*_d*_i*
+ @angle:057_003_105 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:056_003_105 @atom:*_b*_a056*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:004_003_105 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:013_003_107 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i*
+ @angle:004_003_107 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i*
+ @angle:025_004_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a004*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:003_004_025 @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:003_005_007 @atom:*_b*_a003*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i*
+ @angle:002_005_007 @atom:*_b*_a002*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i*
+ @angle:006_005_007 @atom:*_b*_a006*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i*
+ @angle:007_005_010 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i*
+ @angle:007_005_013 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:007_005_024 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:025_005_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:007_005_025 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:013_005_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:007_005_047 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:025_005_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:007_005_048 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:007_005_051 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i*
+ @angle:007_005_064 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i*
+ @angle:013_005_064 @atom:*_b*_a013*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i*
+ @angle:007_005_079 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i*
+ @angle:007_005_106 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a106*_d*_i*
+ @angle:005_007_025 @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:025_007_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a007*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:002_010_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i*
+ @angle:002_010_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i*
+ @angle:002_010_005 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a005*_d*_i*
+ @angle:003_010_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:006_010_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:002_010_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:005_010_006 @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:003_010_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i*
+ @angle:002_010_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i*
+ @angle:006_010_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i*
+ @angle:010_010_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i*
+ @angle:005_010_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i*
+ @angle:002_010_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:006_010_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:010_010_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:003_010_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:006_010_024 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:002_010_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:010_010_024 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:002_010_044 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:006_010_044 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:010_010_044 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:013_010_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:003_010_044 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:002_010_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:020_010_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:002_010_105 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:010_010_105 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:020_010_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:002_011_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a002*_d*_i*
+ @angle:002_011_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:006_011_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:002_011_009 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a009*_d*_i*
+ @angle:006_011_009 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a009*_d*_i*
+ @angle:009_011_010 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i*
+ @angle:002_011_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i*
+ @angle:006_011_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i*
+ @angle:010_011_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i*
+ @angle:002_011_011 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i*
+ @angle:006_011_011 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i*
+ @angle:009_011_011 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i*
+ @angle:010_011_011 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i*
+ @angle:011_011_011 @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i*
+ @angle:009_011_013 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:011_011_013 @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:002_011_013 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:006_011_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:010_011_013 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:013_011_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:009_011_014 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a014*_d*_i*
+ @angle:011_011_014 @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a014*_d*_i*
+ @angle:009_011_079 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a079*_d*_i*
+ @angle:002_012_012 @atom:*_b*_a002*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i*
+ @angle:003_012_012 @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i*
+ @angle:012_012_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i*
+ @angle:012_012_048 @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:012_012_060 @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:012_012_081 @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a081*_d*_i*
+ @angle:001_013_001 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a001*_d*_i*
+ @angle:002_013_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a002*_d*_i*
+ @angle:001_013_003 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i*
+ @angle:002_013_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i*
+ @angle:003_013_003 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i*
+ @angle:002_013_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:006_013_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:003_013_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:001_013_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:005_013_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:013_013_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:003_013_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:013_013_015 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a015*_d*_i*
+ @angle:013_013_016 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i*
+ @angle:013_013_019 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a019*_d*_i*
+ @angle:003_013_020 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:013_013_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:003_013_021 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a021*_d*_i*
+ @angle:013_013_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a021*_d*_i*
+ @angle:021_013_021 @atom:*_b*_a021*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a021*_d*_i*
+ @angle:013_013_022 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a022*_d*_i*
+ @angle:020_013_024 @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:003_013_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:002_013_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:013_013_024 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:016_013_044 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:002_013_044 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:006_013_044 @atom:*_b*_a006*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:010_013_044 @atom:*_b*_a010*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:013_013_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:003_013_044 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:046_013_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:018_013_046 @atom:*_b*_a018*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:019_013_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:002_013_046 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:003_013_046 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:005_013_046 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:015_013_046 @atom:*_b*_a015*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:016_013_046 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:020_013_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:022_013_046 @atom:*_b*_a022*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:024_013_046 @atom:*_b*_a024*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:044_013_046 @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:013_013_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:001_013_046 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:021_013_046 @atom:*_b*_a021*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:046_013_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:001_013_047 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:013_013_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:047_013_047 @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:046_013_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:047_013_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:048_013_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:001_013_048 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:005_013_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:020_013_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:016_013_048 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:003_013_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:002_013_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:013_013_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:044_013_048 @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:046_013_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:046_013_051 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i*
+ @angle:005_013_051 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i*
+ @angle:013_013_051 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i*
+ @angle:046_013_053 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i*
+ @angle:003_013_053 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i*
+ @angle:013_013_053 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i*
+ @angle:046_013_055 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i*
+ @angle:013_013_055 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i*
+ @angle:046_013_056 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:003_013_056 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:013_013_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:046_013_057 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:048_013_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:046_013_060 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:013_013_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:046_013_064 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i*
+ @angle:013_013_064 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i*
+ @angle:048_013_064 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i*
+ @angle:046_013_065 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i*
+ @angle:003_013_065 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i*
+ @angle:013_013_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i*
+ @angle:048_013_065 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i*
+ @angle:065_013_065 @atom:*_b*_a065*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i*
+ @angle:046_013_066 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a066*_d*_i*
+ @angle:013_013_066 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a066*_d*_i*
+ @angle:046_013_079 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i*
+ @angle:013_013_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i*
+ @angle:001_013_079 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i*
+ @angle:046_013_080 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i*
+ @angle:013_013_080 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i*
+ @angle:046_013_083 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i*
+ @angle:013_013_083 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i*
+ @angle:046_013_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:016_013_084 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:013_013_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:046_013_085 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a085*_d*_i*
+ @angle:013_013_085 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a085*_d*_i*
+ @angle:046_013_087 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i*
+ @angle:013_013_087 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i*
+ @angle:046_013_090 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i*
+ @angle:013_013_090 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i*
+ @angle:003_013_090 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i*
+ @angle:046_013_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a091*_d*_i*
+ @angle:046_013_095 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i*
+ @angle:013_013_095 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i*
+ @angle:046_013_101 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i*
+ @angle:013_013_101 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i*
+ @angle:046_013_102 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a102*_d*_i*
+ @angle:013_013_102 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a102*_d*_i*
+ @angle:046_013_104 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a104*_d*_i*
+ @angle:013_013_104 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a104*_d*_i*
+ @angle:046_013_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:013_013_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:020_013_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:046_013_107 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a107*_d*_i*
+ @angle:013_013_107 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a107*_d*_i*
+ @angle:046_013_108 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i*
+ @angle:013_013_108 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i*
+ @angle:002_014_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a002*_d*_i*
+ @angle:002_014_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:006_014_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:002_014_009 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a009*_d*_i*
+ @angle:006_014_009 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a009*_d*_i*
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+ @angle:002_014_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a010*_d*_i*
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+ @angle:005_024_045 @atom:*_b*_a005*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:003_024_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:045_024_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:002_024_045 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:006_024_045 @atom:*_b*_a006*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:010_024_045 @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:013_024_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:045_024_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:013_024_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:003_024_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:048_024_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:054_024_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a054*_d*_i*
+ @angle:045_024_059 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i*
+ @angle:003_024_059 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i*
+ @angle:013_024_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a079*_d*_i*
+ @angle:045_024_079 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a079*_d*_i*
+ @angle:045_024_084 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:048_024_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:016_024_086 @atom:*_b*_a016*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a086*_d*_i*
+ @angle:045_024_087 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a087*_d*_i*
+ @angle:048_024_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a087*_d*_i*
+ @angle:045_024_088 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a088*_d*_i*
+ @angle:048_024_088 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a088*_d*_i*
+ @angle:045_024_091 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i*
+ @angle:003_024_091 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i*
+ @angle:048_024_103 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a103*_d*_i*
+ @angle:003_024_106 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a106*_d*_i*
+ @angle:025_025_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a025*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:032_031_032 @atom:*_b*_a032*_d*_i* @atom:*_b*_a031*_d*_i* @atom:*_b*_a032*_d*_i*
+ @angle:032_031_033 @atom:*_b*_a032*_d*_i* @atom:*_b*_a031*_d*_i* @atom:*_b*_a033*_d*_i*
+ @angle:035_034_035 @atom:*_b*_a035*_d*_i* @atom:*_b*_a034*_d*_i* @atom:*_b*_a035*_d*_i*
+ @angle:037_036_037 @atom:*_b*_a037*_d*_i* @atom:*_b*_a036*_d*_i* @atom:*_b*_a037*_d*_i*
+ @angle:037_036_038 @atom:*_b*_a037*_d*_i* @atom:*_b*_a036*_d*_i* @atom:*_b*_a038*_d*_i*
+ @angle:040_039_040 @atom:*_b*_a040*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a040*_d*_i*
+ @angle:041_039_041 @atom:*_b*_a041*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a041*_d*_i*
+ @angle:040_039_041 @atom:*_b*_a040*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a041*_d*_i*
+ @angle:043_042_043 @atom:*_b*_a043*_d*_i* @atom:*_b*_a042*_d*_i* @atom:*_b*_a043*_d*_i*
+ @angle:002_044_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a002*_d*_i*
+ @angle:002_044_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:006_044_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:002_044_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i*
+ @angle:006_044_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i*
+ @angle:010_044_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i*
+ @angle:002_044_013 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:006_044_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:010_044_013 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:013_044_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:003_044_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:025_044_045 @atom:*_b*_a025*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:013_044_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:002_044_045 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:006_044_045 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:010_044_045 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:045_044_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:025_044_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:045_044_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:013_044_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:048_044_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:003_044_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:045_044_079 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i*
+ @angle:013_044_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i*
+ @angle:048_044_079 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i*
+ @angle:048_044_091 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a091*_d*_i*
+ @angle:025_045_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a045*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:025_045_044 @atom:*_b*_a025*_d*_i* @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:025_046_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a046*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:013_046_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:001_047_001 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a001*_d*_i*
+ @angle:001_047_003 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a003*_d*_i*
+ @angle:003_047_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:003_047_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:013_047_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:025_047_046 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:020_047_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:013_047_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:046_047_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:003_047_046 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:019_047_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:001_047_046 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:021_047_046 @atom:*_b*_a021*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:025_047_047 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:046_047_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:005_047_047 @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:020_047_047 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:013_047_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:019_047_047 @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:021_047_047 @atom:*_b*_a021*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:001_047_047 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:016_047_047 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:003_047_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:046_047_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:047_047_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:013_047_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:025_047_050 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:046_047_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:005_047_050 @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:020_047_050 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:013_047_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:046_047_057 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:013_047_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:020_047_057 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:047_047_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:016_047_057 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:057_047_058 @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a058*_d*_i*
+ @angle:047_047_058 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a058*_d*_i*
+ @angle:046_047_065 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a065*_d*_i*
+ @angle:047_047_065 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a065*_d*_i*
+ @angle:046_047_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i*
+ @angle:003_047_091 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i*
+ @angle:047_047_091 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i*
+ @angle:046_047_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:058_047_105 @atom:*_b*_a058*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:013_047_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:020_047_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:047_047_105 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:016_047_105 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:046_047_110 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i*
+ @angle:013_047_110 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i*
+ @angle:048_047_110 @atom:*_b*_a048*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i*
+ @angle:001_047_110 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i*
+ @angle:002_048_012 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a012*_d*_i*
+ @angle:012_048_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a012*_d*_i*
+ @angle:003_048_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:025_048_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:048_048_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:002_048_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:005_048_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:010_048_048 @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:013_048_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:015_048_048 @atom:*_b*_a015*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:019_048_048 @atom:*_b*_a019*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:020_048_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:024_048_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:044_048_048 @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:047_048_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:021_048_048 @atom:*_b*_a021*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:001_048_048 @atom:*_b*_a001*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:018_048_048 @atom:*_b*_a018*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:016_048_048 @atom:*_b*_a016*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:003_048_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:025_048_049 @atom:*_b*_a025*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i*
+ @angle:024_048_049 @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i*
+ @angle:003_048_049 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i*
+ @angle:048_048_049 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i*
+ @angle:048_048_050 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:048_048_053 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a053*_d*_i*
+ @angle:055_048_055 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i*
+ @angle:047_048_055 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i*
+ @angle:048_048_055 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i*
+ @angle:049_048_056 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:013_048_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:044_048_056 @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:055_048_056 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:005_048_056 @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:047_048_056 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:050_048_056 @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:048_048_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:021_048_056 @atom:*_b*_a021*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:049_048_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:048_048_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:055_048_057 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:013_048_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:047_048_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:056_048_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:049_048_060 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:048_048_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:057_048_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:056_048_060 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:055_048_060 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:002_048_060 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:013_048_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:049_048_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:048_048_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:057_048_061 @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:048_048_064 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a064*_d*_i*
+ @angle:048_048_065 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a065*_d*_i*
+ @angle:048_048_066 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a066*_d*_i*
+ @angle:048_048_079 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a079*_d*_i*
+ @angle:049_048_081 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i*
+ @angle:048_048_081 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i*
+ @angle:049_048_084 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:060_048_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:048_048_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:049_048_086 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i*
+ @angle:048_048_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i*
+ @angle:056_048_086 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i*
+ @angle:049_048_088 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a088*_d*_i*
+ @angle:101_048_101 @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a101*_d*_i*
+ @angle:056_048_101 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a101*_d*_i*
+ @angle:048_048_102 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a102*_d*_i*
+ @angle:048_048_109 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a109*_d*_i*
+ @angle:025_050_046 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:019_050_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:025_050_047 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:046_050_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:003_050_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:013_050_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:046_050_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:047_050_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:025_050_050 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:046_050_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:013_050_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:047_050_050 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:050_050_084 @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:046_050_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:046_050_109 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i*
+ @angle:013_050_109 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i*
+ @angle:047_050_109 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i*
+ @angle:006_051_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a006*_d*_i*
+ @angle:005_051_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:013_051_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:002_051_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:006_051_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:005_051_020 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:020_051_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:046_051_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:005_051_046 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:020_051_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:013_051_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:046_051_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:013_051_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:020_051_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:013_053_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:013_053_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:045_053_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:025_053_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:013_053_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:002_053_054 @atom:*_b*_a002*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i*
+ @angle:006_053_054 @atom:*_b*_a006*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i*
+ @angle:013_053_054 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i*
+ @angle:048_053_054 @atom:*_b*_a048*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i*
+ @angle:054_053_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i*
+ @angle:025_053_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a082*_d*_i*
+ @angle:013_055_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:045_055_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:013_055_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:045_055_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:002_055_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:006_055_048 @atom:*_b*_a006*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:013_055_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:002_055_054 @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i*
+ @angle:013_055_054 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i*
+ @angle:048_055_054 @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i*
+ @angle:054_055_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i*
+ @angle:045_055_059 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a059*_d*_i*
+ @angle:003_056_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:013_056_018 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a018*_d*_i*
+ @angle:025_056_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:045_056_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:013_056_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:048_056_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:003_056_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:013_056_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:048_056_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:025_056_059 @atom:*_b*_a025*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i*
+ @angle:048_056_059 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i*
+ @angle:059_056_059 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i*
+ @angle:059_056_060 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:048_056_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:059_056_082 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a082*_d*_i*
+ @angle:048_056_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a086*_d*_i*
+ @angle:013_056_103 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a103*_d*_i*
+ @angle:003_057_003 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i*
+ @angle:003_057_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:045_057_047 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:003_057_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:045_057_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:003_057_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:048_057_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:045_057_060 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:013_057_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:060_057_061 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:045_057_061 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:013_057_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:048_057_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:045_057_062 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i*
+ @angle:060_057_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i*
+ @angle:048_057_062 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i*
+ @angle:013_057_062 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i*
+ @angle:045_057_081 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a081*_d*_i*
+ @angle:045_057_082 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i*
+ @angle:061_057_082 @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i*
+ @angle:060_057_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i*
+ @angle:045_057_084 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:061_057_084 @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:060_057_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:082_057_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:084_057_084 @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:081_057_084 @atom:*_b*_a081*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:045_057_085 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a085*_d*_i*
+ @angle:082_057_085 @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a085*_d*_i*
+ @angle:024_059_055 @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a055*_d*_i*
+ @angle:049_059_056 @atom:*_b*_a049*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:013_059_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:055_059_056 @atom:*_b*_a055*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:024_059_056 @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:056_059_056 @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i*
+ @angle:056_059_063 @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a063*_d*_i*
+ @angle:013_060_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:048_060_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:056_060_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:057_060_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:020_060_060 @atom:*_b*_a020*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:016_060_060 @atom:*_b*_a016*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:013_060_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:024_060_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:056_060_060 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:048_060_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:003_060_060 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:060_060_061 @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:024_060_061 @atom:*_b*_a024*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:003_060_061 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:048_060_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:012_060_080 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a080*_d*_i*
+ @angle:048_060_080 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a080*_d*_i*
+ @angle:080_060_081 @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a081*_d*_i*
+ @angle:012_060_081 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a081*_d*_i*
+ @angle:048_060_081 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a081*_d*_i*
+ @angle:003_060_084 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:060_060_087 @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i*
+ @angle:057_060_087 @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i*
+ @angle:081_060_087 @atom:*_b*_a081*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i*
+ @angle:012_060_087 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i*
+ @angle:048_060_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i*
+ @angle:060_060_105 @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:056_060_105 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:048_061_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:025_061_057 @atom:*_b*_a025*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:025_061_061 @atom:*_b*_a025*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:060_061_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a062*_d*_i*
+ @angle:025_061_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i*
+ @angle:061_061_082 @atom:*_b*_a061*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i*
+ @angle:060_061_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i*
+ @angle:082_061_083 @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a083*_d*_i*
+ @angle:057_061_084 @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:082_061_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:057_061_088 @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a088*_d*_i*
+ @angle:020_061_088 @atom:*_b*_a020*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a088*_d*_i*
+ @angle:049_062_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:049_062_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:057_062_061 @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:057_062_063 @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a063*_d*_i*
+ @angle:061_062_063 @atom:*_b*_a061*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a063*_d*_i*
+ @angle:049_062_105 @atom:*_b*_a049*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:063_062_105 @atom:*_b*_a063*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:061_062_105 @atom:*_b*_a061*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a105*_d*_i*
+ @angle:005_064_005 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a005*_d*_i*
+ @angle:004_064_005 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a005*_d*_i*
+ @angle:004_064_013 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:005_064_020 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:020_064_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:013_064_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:004_064_020 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:004_064_048 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:005_064_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:020_064_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:005_064_052 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i*
+ @angle:013_064_052 @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i*
+ @angle:020_064_052 @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i*
+ @angle:052_064_052 @atom:*_b*_a052*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i*
+ @angle:025_065_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a065*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:025_066_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a066*_d*_i* @atom:*_b*_a025*_d*_i*
+ @angle:078_077_078 @atom:*_b*_a078*_d*_i* @atom:*_b*_a077*_d*_i* @atom:*_b*_a078*_d*_i*
+ @angle:006_079_011 @atom:*_b*_a006*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a011*_d*_i*
+ @angle:013_079_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:005_079_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:005_079_023 @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a023*_d*_i*
+ @angle:013_079_023 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a023*_d*_i*
+ @angle:023_079_023 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a023*_d*_i*
+ @angle:013_079_024 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:023_079_024 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:013_079_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:023_079_044 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:013_079_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:023_079_048 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:005_079_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:024_079_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:013_079_082 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a082*_d*_i*
+ @angle:046_080_060 @atom:*_b*_a046*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:002_080_060 @atom:*_b*_a002*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:013_080_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:046_080_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:002_080_084 @atom:*_b*_a002*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:013_080_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:060_080_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a084*_d*_i*
+ @angle:012_081_057 @atom:*_b*_a012*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:048_081_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:057_081_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:012_081_060 @atom:*_b*_a012*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:048_081_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a060*_d*_i*
+ @angle:013_082_016 @atom:*_b*_a013*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a016*_d*_i*
+ @angle:016_082_024 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:016_082_044 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a044*_d*_i*
+ @angle:020_082_049 @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a049*_d*_i*
+ @angle:016_082_049 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a049*_d*_i*
+ @angle:049_082_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:057_082_057 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:013_082_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:048_082_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:056_082_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i*
+ @angle:049_082_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:016_082_061 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:020_082_061 @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:057_082_061 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:013_082_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:044_082_061 @atom:*_b*_a044*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:024_082_061 @atom:*_b*_a024*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i*
+ @angle:057_082_079 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a079*_d*_i*
+ @angle:061_082_079 @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a079*_d*_i*
+ @angle:020_082_086 @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a086*_d*_i*
+ @angle:061_082_086 @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a086*_d*_i*
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+ @angle:024_106_024 @atom:*_b*_a024*_d*_i* @atom:*_b*_a106*_d*_i* @atom:*_b*_a024*_d*_i*
+ @angle:013_107_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a107*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:003_107_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:001_108_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:013_108_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a013*_d*_i*
+ @angle:013_108_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:020_108_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i*
+ @angle:013_108_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a021*_d*_i*
+ @angle:045_108_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:013_108_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a045*_d*_i*
+ @angle:046_108_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:013_108_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a046*_d*_i*
+ @angle:013_108_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a065*_d*_i*
+ @angle:013_108_066 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a066*_d*_i*
+ @angle:013_108_108 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a108*_d*_i*
+ @angle:046_109_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a048*_d*_i*
+ @angle:046_109_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:013_109_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a050*_d*_i*
+ @angle:046_109_109 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i*
+ @angle:013_109_109 @atom:*_b*_a013*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i*
+ @angle:050_109_109 @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i*
+ @angle:048_109_109 @atom:*_b*_a048*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i*
+ @angle:004_110_047 @atom:*_b*_a004*_d*_i* @atom:*_b*_a110*_d*_i* @atom:*_b*_a047*_d*_i*
+ @angle:047_110_047 @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* @atom:*_b*_a047*_d*_i*
} #(end of angles by type)
@@ -6517,809 +6530,809 @@ OPLSAA {
# ----------- Dihedral Interactions: ------------
# http://lammps.sandia.gov/doc/dihedral_opls.html
# Syntax:
- # dihedral_coeff DihedralTypeName DihedralStyle parameters...
+ # dihedral_coeff DihedralTypeName parameters...
write_once("In Settings") {
- dihedral_coeff @dihedral:X-2-2-2 opls -2.5 1.25 3.1 0.0
- dihedral_coeff @dihedral:X-2-2-6 opls -2.5 1.25 3.1 0.0
- dihedral_coeff @dihedral:1-2-2-2 opls -2.0 0.7 3.0 0.0
- dihedral_coeff @dihedral:1-2-2-6 opls -2.0 0.7 3.0 0.0
- dihedral_coeff @dihedral:2-2-2-2 opls -3.4 1.25 3.1 0.0
- dihedral_coeff @dihedral:2-2-2-6 opls -3.4 1.25 3.1 0.0
- dihedral_coeff @dihedral:2-2-2-10 opls -3.4 1.25 3.1 0.0
- dihedral_coeff @dihedral:2-2-2-13 opls -3.4 1.25 3.1 0.0
- dihedral_coeff @dihedral:2-2-2-65 opls -2.0 0.5 3.25 0.0
- dihedral_coeff @dihedral:6-2-2-6 opls -3.4 1.25 3.1 0.0
- dihedral_coeff @dihedral:6-2-2-65 opls -2.0 0.5 3.25 0.0
- dihedral_coeff @dihedral:10-2-2-10 opls -3.4 1.25 3.1 0.0
- dihedral_coeff @dihedral:2-2-5-7 opls 0.3 0.0 1.3 0.0
- dihedral_coeff @dihedral:6-2-5-7 opls 0.3 0.0 1.3 0.0
- dihedral_coeff @dihedral:10-2-5-7 opls 0.3 0.0 1.3 0.0
- dihedral_coeff @dihedral:X-2-10-2 opls -2.5 1.25 3.1 0.0
- dihedral_coeff @dihedral:2-2-10-2 opls -3.4 1.25 3.1 0.0
- dihedral_coeff @dihedral:2-2-13-2 opls -3.4 1.25 3.1 0.0
- dihedral_coeff @dihedral:6-2-20-2 opls -7.4 3.0 1.8 0.0
- dihedral_coeff @dihedral:6-2-20-6 opls -8.4 3.0 1.8 0.0
- dihedral_coeff @dihedral:4-3-3-4 opls 1.6 3.2 0.0 0.0
- dihedral_coeff @dihedral:4-3-3-13 opls 0.0 0.5 0.0 0.0
- dihedral_coeff @dihedral:4-3-3-24 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-3-46 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:13-3-3-13 opls 0.7 -1.5 0.0 0.0
- dihedral_coeff @dihedral:13-3-3-24 opls -0.5 0.2 0.0 0.0
- dihedral_coeff @dihedral:13-3-3-46 opls 0.8 -0.76 0.0 0.0
- dihedral_coeff @dihedral:24-3-3-46 opls -0.9 0.3 0.0 0.0
- dihedral_coeff @dihedral:46-3-3-46 opls 0.0 0.0 0.3 0.0
- dihedral_coeff @dihedral:3-3-5-7 opls 3.0 5.5 0.0 0.0
- dihedral_coeff @dihedral:4-3-5-7 opls 0.0 5.0 0.0 0.0
- dihedral_coeff @dihedral:13-3-5-7 opls 1.5 5.5 0.0 0.0
- dihedral_coeff @dihedral:24-3-5-7 opls -2.0 5.0 0.0 0.0
- dihedral_coeff @dihedral:46-3-5-7 opls 1.5 5.5 0.0 0.0
- dihedral_coeff @dihedral:48-3-5-7 opls 4.0 5.0 0.0 0.0
- dihedral_coeff @dihedral:1-3-13-13 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:1-3-13-46 opls 0.0 0.0 0.36 0.0
- dihedral_coeff @dihedral:3-3-13-46 opls 0.0 0.0 0.085 0.0
- dihedral_coeff @dihedral:4-3-13-X opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-13-13 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-13-21 opls -0.65 0.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-13-44 opls 0.0 0.82 0.0 0.0
- dihedral_coeff @dihedral:4-3-13-24 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-13-46 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-13-48 opls 0.0 0.546 0.0 0.0
- dihedral_coeff @dihedral:5-3-13-13 opls 0.0 1.412 0.0 0.0
- dihedral_coeff @dihedral:5-3-13-44 opls 5.26 0.82 0.0 0.0
- dihedral_coeff @dihedral:5-3-13-46 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:13-3-13-13 opls 1.454 -0.144 -0.775 0.0
- dihedral_coeff @dihedral:13-3-13-46 opls 0.0 0.0 0.275 0.0
- dihedral_coeff @dihedral:20-3-13-13 opls 0.0 0.0 -0.553 0.0
- dihedral_coeff @dihedral:20-3-13-46 opls 0.0 0.0 0.132 0.0
- dihedral_coeff @dihedral:21-3-13-13 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:21-3-13-46 opls 0.0 0.0 0.36 0.0
- dihedral_coeff @dihedral:24-3-13-13 opls 1.173 0.189 -1.2 0.0
- dihedral_coeff @dihedral:24-3-13-21 opls 0.65 0.0 0.0 0.0
- dihedral_coeff @dihedral:24-3-13-24 opls 1.816 1.222 1.581 0.0
- dihedral_coeff @dihedral:24-3-13-46 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:46-3-13-13 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:46-3-13-46 opls 0.0 0.0 0.36 0.0
- dihedral_coeff @dihedral:48-3-13-46 opls 0.0 0.0 0.275 0.0
- dihedral_coeff @dihedral:52-3-13-13 opls 0.0 0.82 0.0 0.0
- dihedral_coeff @dihedral:52-3-13-44 opls 0.0 0.82 0.0 0.0
- dihedral_coeff @dihedral:52-3-13-46 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:65-3-13-13 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:65-3-13-46 opls 0.0 0.0 0.36 0.0
- dihedral_coeff @dihedral:107-3-13-46 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-20-13 opls 0.0 5.124 0.0 0.0
- dihedral_coeff @dihedral:4-3-20-48 opls 0.0 5.0 0.0 0.0
- dihedral_coeff @dihedral:13-3-20-13 opls 4.669 5.124 0.0 0.0
- dihedral_coeff @dihedral:13-3-20-48 opls 1.5 5.0 0.0 0.0
- dihedral_coeff @dihedral:24-3-20-13 opls -2.0 5.0 0.0 0.0
- dihedral_coeff @dihedral:46-3-20-13 opls 4.669 5.124 0.0 0.0
- dihedral_coeff @dihedral:48-3-20-13 opls 4.0 5.0 0.0 0.0
- dihedral_coeff @dihedral:3-3-24-13 opls 0.4 4.9 0.0 0.0
- dihedral_coeff @dihedral:3-3-24-45 opls 0.0 4.9 0.0 0.0
- dihedral_coeff @dihedral:4-3-24-5 opls 0.0 6.603 0.0 0.0
- dihedral_coeff @dihedral:4-3-24-13 opls 0.0 6.089 0.0 0.0
- dihedral_coeff @dihedral:4-3-24-45 opls 0.0 4.9 0.0 0.0
- dihedral_coeff @dihedral:4-3-24-47 opls 0.0 6.089 0.0 0.0
- dihedral_coeff @dihedral:4-3-24-48 opls 0.0 6.089 0.0 0.0
- dihedral_coeff @dihedral:4-3-24-91 opls 0.0 6.089 0.0 0.0
- dihedral_coeff @dihedral:5-3-24-13 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:5-3-24-45 opls 0.0 4.9 0.0 0.0
- dihedral_coeff @dihedral:13-3-24-5 opls 4.542 6.603 1.045 0.0
- dihedral_coeff @dihedral:13-3-24-13 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:13-3-24-45 opls 0.0 4.9 0.0 0.0
- dihedral_coeff @dihedral:13-3-24-48 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:20-3-24-13 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:20-3-24-45 opls 0.0 4.9 0.0 0.0
- dihedral_coeff @dihedral:24-3-24-3 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:24-3-24-13 opls 4.6 0.0 0.0 0.0
- dihedral_coeff @dihedral:24-3-24-45 opls 0.0 4.9 0.0 0.0
- dihedral_coeff @dihedral:46-3-24-13 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:46-3-24-45 opls 0.0 4.9 0.0 0.0
- dihedral_coeff @dihedral:47-3-24-45 opls 0.0 4.9 0.0 0.0
- dihedral_coeff @dihedral:48-3-24-45 opls 0.0 4.9 0.0 0.0
- dihedral_coeff @dihedral:48-3-24-48 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:48-3-24-84 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:48-3-24-87 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:84-3-24-48 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:84-3-24-84 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:84-3-24-87 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:87-3-24-45 opls 0.0 4.9 0.0 0.0
- dihedral_coeff @dihedral:87-3-24-48 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:87-3-24-84 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:87-3-24-87 opls 2.3 6.089 0.0 0.0
- dihedral_coeff @dihedral:X-3-47-13 opls 0.9 0.23 -0.505 0.0
- dihedral_coeff @dihedral:4-3-47-46 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-47-47 opls 2.5 6.0 0.0 0.0
- dihedral_coeff @dihedral:5-3-47-47 opls 3.2 -3.0 0.0 0.0
- dihedral_coeff @dihedral:24-3-47-46 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:24-3-47-47 opls 2.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:107-3-47-46 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:107-3-47-47 opls 2.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-48-48 opls 0.0 2.1 0.0 0.0
- dihedral_coeff @dihedral:5-3-48-48 opls 0.0 2.1 0.0 0.0
- dihedral_coeff @dihedral:13-3-48-48 opls 0.0 0.2 0.0 0.0
- dihedral_coeff @dihedral:20-3-48-48 opls 0.0 2.1 0.0 0.0
- dihedral_coeff @dihedral:24-3-48-48 opls 0.0 1.1 0.0 0.0
- dihedral_coeff @dihedral:46-3-48-48 opls 0.0 0.2 0.0 0.0
- dihedral_coeff @dihedral:X-3-50-13 opls 0.9 0.23 -0.505 0.0
- dihedral_coeff @dihedral:4-3-50-47 opls 2.5 6.0 0.0 0.0
- dihedral_coeff @dihedral:5-3-50-47 opls 3.2 -3.0 0.0 0.0
- dihedral_coeff @dihedral:13-3-50-47 opls 0.8 -3.0 0.0 0.0
- dihedral_coeff @dihedral:13-3-56-X opls 0.0 14.0 0.0 0.0
- dihedral_coeff @dihedral:13-3-56-13 opls 0.0 14.0 0.0 0.0
- dihedral_coeff @dihedral:46-3-56-X opls 0.0 14.0 0.0 0.0
- dihedral_coeff @dihedral:46-3-56-45 opls 0.0 14.0 0.0 0.0
- dihedral_coeff @dihedral:X-3-60-X opls 0.0 7.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-60-X opls 0.0 7.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-82-X opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-82-57 opls 2.0 1.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-82-61 opls 0.0 1.0 0.0 0.0
- dihedral_coeff @dihedral:82-3-82-57 opls -2.0 1.0 0.0 0.0
- dihedral_coeff @dihedral:82-3-82-61 opls 0.0 1.0 0.0 0.0
- dihedral_coeff @dihedral:4-3-84-20 opls -0.75 1.5 0.0 0.0
- dihedral_coeff @dihedral:4-3-84-87 opls 0.75 1.5 0.0 0.0
- dihedral_coeff @dihedral:84-3-84-20 opls 0.0 1.5 0.0 0.0
- dihedral_coeff @dihedral:84-3-84-87 opls 0.0 1.5 0.0 0.0
- dihedral_coeff @dihedral:48-3-86-48 opls 0.0 2.17 0.0 0.0
- dihedral_coeff @dihedral:X-3-87-X opls 0.0 7.25 0.0 0.0
- dihedral_coeff @dihedral:4-3-87-84 opls 0.0 2.1 0.0 0.0
- dihedral_coeff @dihedral:4-3-87-87 opls 0.0 2.1 0.0 0.0
- dihedral_coeff @dihedral:24-3-87-84 opls 0.0 1.1 0.0 0.0
- dihedral_coeff @dihedral:24-3-87-87 opls 0.0 1.1 0.0 0.0
- dihedral_coeff @dihedral:4-3-107-13 opls 0.0 4.9 0.0 0.0
- dihedral_coeff @dihedral:13-3-107-13 opls 0.0 4.9 0.0 0.0
- dihedral_coeff @dihedral:4-3-109-109 opls 2.5 6.0 0.0 0.0
- dihedral_coeff @dihedral:5-3-109-109 opls 3.2 -3.0 0.0 0.0
- dihedral_coeff @dihedral:X-4-106-X opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:7-5-10-2 opls 0.3 0.0 0.5 0.0
- dihedral_coeff @dihedral:7-5-10-6 opls 0.3 0.0 0.5 0.0
- dihedral_coeff @dihedral:7-5-13-2 opls 0.0 0.0 0.2 0.0
- dihedral_coeff @dihedral:7-5-13-6 opls 0.0 0.0 0.2 0.0
- dihedral_coeff @dihedral:7-5-13-13 opls -0.356 -0.174 0.492 0.0
- dihedral_coeff @dihedral:7-5-13-46 opls 0.0 0.0 0.352 0.0
- dihedral_coeff @dihedral:7-5-13-47 opls -0.9 0.0 0.0 0.0
- dihedral_coeff @dihedral:7-5-13-48 opls -0.9 0.0 0.0 0.0
- dihedral_coeff @dihedral:7-5-13-50 opls -0.9 0.0 0.0 0.0
- dihedral_coeff @dihedral:7-5-44-13 opls 0.0 0.0 0.3 0.0
- dihedral_coeff @dihedral:7-5-44-45 opls 0.0 0.0 0.3 0.0
- dihedral_coeff @dihedral:7-5-24-3 opls 5.519 -6.7 0.581 0.0
- dihedral_coeff @dihedral:7-5-24-45 opls 2.722 -5.154 0.0 0.0
- dihedral_coeff @dihedral:7-5-47-47 opls 0.0 1.682 0.0 0.0
- dihedral_coeff @dihedral:7-5-48-48 opls 0.0 1.682 0.0 0.0
- dihedral_coeff @dihedral:7-5-51-20 opls -1.257 -1.806 0.003 0.0
- dihedral_coeff @dihedral:7-5-56-3 opls 3.0 3.0 0.0 0.0
- dihedral_coeff @dihedral:7-5-64-4 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:7-5-64-5 opls 0.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:7-5-79-13 opls -0.75 0.0 0.0 0.0
- dihedral_coeff @dihedral:7-5-79-23 opls 0.75 0.0 0.0 0.0
- dihedral_coeff @dihedral:7-5-79-48 opls 2.0 0.0 0.0 0.0
- dihedral_coeff @dihedral:X-13-13-3 opls -4.344 -1.714 0.0 0.0
- dihedral_coeff @dihedral:X-13-13-13 opls 1.711 -0.5 0.663 0.0
- dihedral_coeff @dihedral:X-13-13-24 opls 1.428 0.086 0.029 0.0
- dihedral_coeff @dihedral:1-13-13-1 opls -2.5 0.0 0.25 0.0
- dihedral_coeff @dihedral:1-13-13-5 opls 0.0 0.0 0.54 0.0
- dihedral_coeff @dihedral:1-13-13-13 opls 0.3 -0.4 0.4 0.0
- dihedral_coeff @dihedral:1-13-13-46 opls 0.0 0.0 0.4 0.0
- dihedral_coeff @dihedral:3-13-13-3 opls -0.55 0.0 1.0 0.0
- dihedral_coeff @dihedral:3-13-13-5 opls -6.18 0.0 0.0 0.0
- dihedral_coeff @dihedral:3-13-13-13 opls -2.06 -0.313 0.315 0.0
- dihedral_coeff @dihedral:3-13-13-15 opls -4.344 -1.714 0.0 0.0
- dihedral_coeff @dihedral:3-13-13-16 opls -4.344 -1.714 0.0 0.0
- dihedral_coeff @dihedral:3-13-13-24 opls -9.0 2.0 0.8 0.0
- dihedral_coeff @dihedral:3-13-13-46 opls 0.0 0.0 -0.1 0.0
- dihedral_coeff @dihedral:3-13-13-48 opls -1.697 -0.456 0.585 0.0
- dihedral_coeff @dihedral:3-13-13-80 opls -1.697 -0.456 0.585 0.0
- dihedral_coeff @dihedral:5-13-13-5 opls 9.508 0.0 0.0 0.0
- dihedral_coeff @dihedral:5-13-13-13 opls -1.552 0.0 0.0 0.0
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+ dihedral_coeff @dihedral:021_013_084_X 0.0 -0.4 0.0 0.0
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+ dihedral_coeff @dihedral:013_050_050_046 0.0 0.0 0.3 0.0
+ dihedral_coeff @dihedral:013_050_050_047 0.0 0.0 -0.372 0.0
+ dihedral_coeff @dihedral:046_050_050_046 0.0 0.0 0.3 0.0
+ dihedral_coeff @dihedral:046_050_050_047 0.0 0.0 -0.372 0.0
+ dihedral_coeff @dihedral:047_050_050_047 1.423 4.055 0.858 0.0
+ dihedral_coeff @dihedral:013_050_109_013 0.0 0.0 0.3 0.0
+ dihedral_coeff @dihedral:013_050_109_109 0.0 0.0 -0.372 0.0
+ dihedral_coeff @dihedral:046_050_109_013 0.0 0.0 0.3 0.0
+ dihedral_coeff @dihedral:046_050_109_046 0.0 0.0 0.3 0.0
+ dihedral_coeff @dihedral:046_050_109_109 0.0 0.0 -0.372 0.0
+ dihedral_coeff @dihedral:047_050_109_013 0.0 0.0 -0.372 0.0
+ dihedral_coeff @dihedral:047_050_109_046 0.0 0.0 -0.372 0.0
+ dihedral_coeff @dihedral:047_050_109_109 1.423 4.055 0.858 0.0
+ dihedral_coeff @dihedral:013_053_082_061 0.0 2.1 0.0 0.0
+ dihedral_coeff @dihedral:048_053_082_061 0.0 2.1 0.0 0.0
+ dihedral_coeff @dihedral:045_055_059_X 0.0 2.03 0.0 0.0
+ dihedral_coeff @dihedral:013_056_056_013 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:013_056_056_048 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:048_056_056_048 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_056_059_X 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_056_059_049 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_056_060_X 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_056_062_X 0.0 10.0 0.0 0.0
+ dihedral_coeff @dihedral:X_056_082_X 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:048_056_086_048 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:048_056_086_086 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_057_060_X 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:045_057_060_X 0.0 5.0 0.0 0.0
+ dihedral_coeff @dihedral:X_057_061_X 0.0 10.0 0.0 0.0
+ dihedral_coeff @dihedral:X_057_062_X 0.0 10.0 0.0 0.0
+ dihedral_coeff @dihedral:X_057_081_X 0.0 3.05 0.0 0.0
+ dihedral_coeff @dihedral:X_057_082_X 0.0 4.65 0.0 0.0
+ dihedral_coeff @dihedral:X_057_082_049 0.0 10.0 0.0 0.0
+ dihedral_coeff @dihedral:045_057_082_X 0.0 5.0 0.0 0.0
+ dihedral_coeff @dihedral:X_057_084_X 0.0 2.8 0.0 0.0
+ dihedral_coeff @dihedral:045_057_084_X 0.0 5.0 0.0 0.0
+ dihedral_coeff @dihedral:061_057_086_048 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:084_057_086_048 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:X_060_060_X 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_060_061_X 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_060_080_X 0.0 3.35 0.0 0.0
+ dihedral_coeff @dihedral:X_060_081_X 0.0 6.0 0.0 0.0
+ dihedral_coeff @dihedral:X_060_087_X 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:048_060_087_084 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:060_060_087_084 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_061_061_X 0.0 10.0 0.0 0.0
+ dihedral_coeff @dihedral:X_061_062_X 0.0 10.0 0.0 0.0
+ dihedral_coeff @dihedral:X_061_082_X 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_061_082_049 0.0 10.0 0.0 0.0
+ dihedral_coeff @dihedral:083_061_082_016 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:088_061_082_016 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:088_061_082_020 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_061_083_X 0.0 4.8 0.0 0.0
+ dihedral_coeff @dihedral:082_061_083_049 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:082_061_083_084 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_061_084_X 0.0 10.0 0.0 0.0
+ dihedral_coeff @dihedral:X_061_088_X 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:082_061_088_084 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_080_084_X 0.0 13.05 0.0 0.0
+ dihedral_coeff @dihedral:X_082_084_X 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:016_082_086_048 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:020_082_086_048 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:057_082_086_048 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:061_082_086_048 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:X_082_087_X 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_083_084_X 0.0 10.75 0.0 0.0
+ dihedral_coeff @dihedral:X_083_084_049 0.0 10.75 0.0 0.0
+ dihedral_coeff @dihedral:049_083_084_X 0.0 10.75 0.0 0.0
+ dihedral_coeff @dihedral:049_083_084_016 0.0 10.75 0.0 0.0
+ dihedral_coeff @dihedral:049_083_084_049 0.0 10.75 0.0 0.0
+ dihedral_coeff @dihedral:061_083_084_016 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:061_083_084_020 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:061_083_084_049 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_083_086_048 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:061_083_086_048 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:061_083_087_X 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:084_083_087_X 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:X_084_084_X 0.0 10.75 0.0 0.0
+ dihedral_coeff @dihedral:X_084_084_049 0.0 10.75 0.0 0.0
+ dihedral_coeff @dihedral:016_084_084_049 0.0 10.75 0.0 0.0
+ dihedral_coeff @dihedral:049_084_084_049 0.0 10.75 0.0 0.0
+ dihedral_coeff @dihedral:X_084_086_048 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:016_084_086_048 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:020_084_086_048 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:057_084_086_048 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:X_084_087_X 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_084_087_049 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:049_084_087_049 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_084_088_049 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:016_084_088_049 0.0 10.75 0.0 0.0
+ dihedral_coeff @dihedral:016_084_088_061 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:020_084_088_061 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:049_084_088_X 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:049_084_088_061 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:048_086_086_048 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:048_086_086_056 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:048_086_087_X 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:048_086_088_X 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:048_086_088_061 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:056_086_088_X 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:X_087_087_020 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:X_087_087_057 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:X_087_087_087 0.0 2.17 0.0 0.0
+ dihedral_coeff @dihedral:049_087_087_049 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:004_089_090_013 0.0 6.089 0.0 0.0
+ dihedral_coeff @dihedral:004_089_090_045 0.0 4.9 0.0 0.0
+ dihedral_coeff @dihedral:004_089_090_048 0.0 6.089 0.0 0.0
+ dihedral_coeff @dihedral:004_089_090_091 0.0 20.0 0.0 0.0
+ dihedral_coeff @dihedral:091_089_090_013 2.3 6.089 0.0 0.0
+ dihedral_coeff @dihedral:091_089_090_045 0.0 4.9 0.0 0.0
+ dihedral_coeff @dihedral:091_089_090_048 2.3 6.089 0.0 0.0
+ dihedral_coeff @dihedral:091_089_090_091 2.3 6.089 0.0 0.0
+ dihedral_coeff @dihedral:X_089_091_X 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:004_089_091_046 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:004_089_091_091 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:090_089_091_046 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:090_089_091_091 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:X_090_091_X 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:X_090_091_046 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:X_090_091_091 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:X_091_091_X 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:X_091_091_024 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:013_091_091_013 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:013_091_091_046 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:046_091_091_046 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:046_091_091_091 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:091_091_091_091 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:X_109_109_X 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:013_109_109_013 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:013_109_109_046 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:013_109_109_048 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:013_109_109_050 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:013_109_109_109 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:046_109_109_046 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:046_109_109_048 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:046_109_109_050 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:046_109_109_109 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:048_109_109_048 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:048_109_109_050 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:048_109_109_109 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:050_109_109_050 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:050_109_109_109 0.0 14.0 0.0 0.0
+ dihedral_coeff @dihedral:109_109_109_109 1.423 4.055 0.858 0.0
+ dihedral_coeff @dihedral:024_003_013_053 1.816 1.222 1.581 0.0
+ dihedral_coeff @dihedral:052_003_013_024 0.0 0.82 0.0 0.0
+ dihedral_coeff @dihedral:003_013_013_053 1.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:003_013_013_083 -1.697 -0.456 0.585 0.0
+ dihedral_coeff @dihedral:003_013_013_084 -1.697 -0.456 0.585 0.0
+ dihedral_coeff @dihedral:003_013_013_085 -1.697 -0.456 0.585 0.0
+ dihedral_coeff @dihedral:005_013_013_053 6.28 -1.467 2.03 0.0
+ dihedral_coeff @dihedral:015_013_013_053 1.428 0.086 0.029 0.0
+ dihedral_coeff @dihedral:016_013_013_053 1.428 0.086 0.029 0.0
+ dihedral_coeff @dihedral:013_013_013_055 2.732 -0.229 0.485 0.0
+ dihedral_coeff @dihedral:024_013_013_083 0.845 -0.962 0.713 0.0
+ dihedral_coeff @dihedral:053_013_013_083 1.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:024_013_013_084 0.845 -0.962 0.713 0.0
+ dihedral_coeff @dihedral:053_013_013_084 1.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:024_013_013_085 0.845 -0.962 0.713 0.0
+ dihedral_coeff @dihedral:046_013_013_085 0.0 0.0 0.462 0.0
+ dihedral_coeff @dihedral:053_013_013_085 1.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:003_013_053_013 1.438 -0.124 0.264 0.0
+ dihedral_coeff @dihedral:003_013_053_054 0.0 0.0 0.347 0.0
+ dihedral_coeff @dihedral:013_013_053_054 0.0 0.0 0.347 0.0
+ dihedral_coeff @dihedral:046_013_055_054 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:013_013_085_X 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:013_013_085_057 1.7 -0.6 0.0 0.0
+ dihedral_coeff @dihedral:046_013_085_X 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:055_048_055_054 0.0 3.9 0.0 0.0
+ dihedral_coeff @dihedral:X_048_081_X 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X_057_085_X 0.0 5.0 0.0 0.0
+ dihedral_coeff @dihedral:X_085_085_X 0.0 10.75 0.0 0.0
+ dihedral_coeff @dihedral:013_013_013_020 1.3 -0.05 0.2 0.0
+ dihedral_coeff @dihedral:013_013_013_047 1.3 -0.05 0.2 0.0
} #(end of dihedral_coeffs)
# Rules for creating dihedral interactions according to atom type:
@@ -7327,806 +7340,806 @@ OPLSAA {
# (* = wildcard)
write_once("Data Dihedrals By Type") {
- @dihedral:X-2-2-2 @atom:* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i*
- @dihedral:X-2-2-6 @atom:* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d6_i*
- @dihedral:1-2-2-2 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i*
- @dihedral:1-2-2-6 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d6_i*
- @dihedral:2-2-2-2 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i*
- @dihedral:2-2-2-6 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d6_i*
- @dihedral:2-2-2-10 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d10_i*
- @dihedral:2-2-2-13 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d13_i*
- @dihedral:2-2-2-65 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d65_i*
- @dihedral:6-2-2-6 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d6_i*
- @dihedral:6-2-2-65 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d65_i*
- @dihedral:10-2-2-10 @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d10_i*
- @dihedral:2-2-5-7 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i*
- @dihedral:6-2-5-7 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i*
- @dihedral:10-2-5-7 @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i*
- @dihedral:X-2-10-2 @atom:* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i*
- @dihedral:2-2-10-2 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i*
- @dihedral:2-2-13-2 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d2_i*
- @dihedral:6-2-20-2 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d2_i*
- @dihedral:6-2-20-6 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d6_i*
- @dihedral:4-3-3-4 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d4_i*
- @dihedral:4-3-3-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i*
- @dihedral:4-3-3-24 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i*
- @dihedral:4-3-3-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-3-3-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-3-3-24 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i*
- @dihedral:13-3-3-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i*
- @dihedral:24-3-3-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-3-3-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i*
- @dihedral:3-3-5-7 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i*
- @dihedral:4-3-5-7 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i*
- @dihedral:13-3-5-7 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i*
- @dihedral:24-3-5-7 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i*
- @dihedral:46-3-5-7 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i*
- @dihedral:48-3-5-7 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i*
- @dihedral:1-3-13-13 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:1-3-13-46 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:3-3-13-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:4-3-13-X @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*
- @dihedral:4-3-13-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:4-3-13-21 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d21_i*
- @dihedral:4-3-13-44 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i*
- @dihedral:4-3-13-24 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i*
- @dihedral:4-3-13-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:4-3-13-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i*
- @dihedral:5-3-13-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:5-3-13-44 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i*
- @dihedral:5-3-13-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-3-13-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-3-13-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:20-3-13-13 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:20-3-13-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:21-3-13-13 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:21-3-13-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:24-3-13-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:24-3-13-21 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d21_i*
- @dihedral:24-3-13-24 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i*
- @dihedral:24-3-13-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-3-13-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-3-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:48-3-13-46 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:52-3-13-13 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:52-3-13-44 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i*
- @dihedral:52-3-13-46 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:65-3-13-13 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:65-3-13-46 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:107-3-13-46 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:4-3-20-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i*
- @dihedral:4-3-20-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-3-20-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-3-20-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i*
- @dihedral:24-3-20-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-3-20-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i*
- @dihedral:48-3-20-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i*
- @dihedral:3-3-24-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i*
- @dihedral:3-3-24-45 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:4-3-24-5 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d5_i*
- @dihedral:4-3-24-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i*
- @dihedral:4-3-24-45 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:4-3-24-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d47_i*
- @dihedral:4-3-24-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i*
- @dihedral:4-3-24-91 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i*
- @dihedral:5-3-24-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i*
- @dihedral:5-3-24-45 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-3-24-5 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d5_i*
- @dihedral:13-3-24-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-3-24-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-3-24-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i*
- @dihedral:20-3-24-13 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i*
- @dihedral:20-3-24-45 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:24-3-24-3 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i*
- @dihedral:24-3-24-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i*
- @dihedral:24-3-24-45 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-3-24-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-3-24-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:47-3-24-45 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:48-3-24-45 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:48-3-24-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i*
- @dihedral:48-3-24-84 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i*
- @dihedral:48-3-24-87 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d87_i*
- @dihedral:84-3-24-48 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i*
- @dihedral:84-3-24-84 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i*
- @dihedral:84-3-24-87 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d87_i*
- @dihedral:87-3-24-45 @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:87-3-24-48 @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i*
- @dihedral:87-3-24-84 @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i*
- @dihedral:87-3-24-87 @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d87_i*
- @dihedral:X-3-47-13 @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
- @dihedral:4-3-47-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:4-3-47-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
- @dihedral:5-3-47-47 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
- @dihedral:24-3-47-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:24-3-47-47 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
- @dihedral:107-3-47-46 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:107-3-47-47 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
- @dihedral:4-3-48-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:5-3-48-48 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-3-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:20-3-48-48 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:24-3-48-48 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-3-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-3-50-13 @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13_i*
- @dihedral:4-3-50-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i*
- @dihedral:5-3-50-47 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i*
- @dihedral:13-3-50-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i*
- @dihedral:13-3-56-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:*
- @dihedral:13-3-56-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-3-56-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:*
- @dihedral:46-3-56-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d45_i*
- @dihedral:X-3-60-X @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d60_i* @atom:*
- @dihedral:4-3-60-X @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d60_i* @atom:*
- @dihedral:4-3-82-X @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:*
- @dihedral:4-3-82-57 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d57_i*
- @dihedral:4-3-82-61 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i*
- @dihedral:82-3-82-57 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d57_i*
- @dihedral:82-3-82-61 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i*
- @dihedral:4-3-84-20 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i*
- @dihedral:4-3-84-87 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i*
- @dihedral:84-3-84-20 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i*
- @dihedral:84-3-84-87 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i*
- @dihedral:48-3-86-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-3-87-X @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:4-3-87-84 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d84_i*
- @dihedral:4-3-87-87 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i*
- @dihedral:24-3-87-84 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d84_i*
- @dihedral:24-3-87-87 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i*
- @dihedral:4-3-107-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-3-107-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i*
- @dihedral:4-3-109-109 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:5-3-109-109 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:X-4-106-X @atom:* @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d106_i* @atom:*
- @dihedral:7-5-10-2 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i*
- @dihedral:7-5-10-6 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d6_i*
- @dihedral:7-5-13-2 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d2_i*
- @dihedral:7-5-13-6 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d6_i*
- @dihedral:7-5-13-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:7-5-13-46 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:7-5-13-47 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i*
- @dihedral:7-5-13-48 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i*
- @dihedral:7-5-13-50 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i*
- @dihedral:7-5-44-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i*
- @dihedral:7-5-44-45 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i*
- @dihedral:7-5-24-3 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i*
- @dihedral:7-5-24-45 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:7-5-47-47 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
- @dihedral:7-5-48-48 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:7-5-51-20 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i*
- @dihedral:7-5-56-3 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d3_i*
- @dihedral:7-5-64-4 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d4_i*
- @dihedral:7-5-64-5 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d5_i*
- @dihedral:7-5-79-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13_i*
- @dihedral:7-5-79-23 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i*
- @dihedral:7-5-79-48 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-13-13-3 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i*
- @dihedral:X-13-13-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:X-13-13-24 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i*
- @dihedral:1-13-13-1 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d1_i*
- @dihedral:1-13-13-5 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d5_i*
- @dihedral:1-13-13-13 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:1-13-13-46 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:3-13-13-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i*
- @dihedral:3-13-13-5 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d5_i*
- @dihedral:3-13-13-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:3-13-13-15 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d15_i*
- @dihedral:3-13-13-16 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i*
- @dihedral:3-13-13-24 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i*
- @dihedral:3-13-13-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:3-13-13-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i*
- @dihedral:3-13-13-80 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i*
- @dihedral:5-13-13-5 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d5_i*
- @dihedral:5-13-13-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:5-13-13-20 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i*
- @dihedral:5-13-13-44 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i*
- @dihedral:5-13-13-24 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i*
- @dihedral:5-13-13-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-13-13-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-13-13-15 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d15_i*
- @dihedral:13-13-13-16 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i*
- @dihedral:13-13-13-19 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i*
- @dihedral:13-13-13-21 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d21_i*
- @dihedral:13-13-13-44 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i*
- @dihedral:13-13-13-24 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i*
- @dihedral:13-13-13-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-13-13-51 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i*
- @dihedral:13-13-13-53 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i*
- @dihedral:13-13-13-65 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d65_i*
- @dihedral:13-13-13-66 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d66_i*
- @dihedral:13-13-13-79 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i*
- @dihedral:13-13-13-107 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i*
- @dihedral:13-13-13-108 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i*
- @dihedral:15-13-13-46 @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:16-13-13-46 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:19-13-13-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:20-13-13-20 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i*
- @dihedral:20-13-13-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:21-13-13-21 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d21_i*
- @dihedral:21-13-13-44 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i*
- @dihedral:21-13-13-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:44-13-13-44 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i*
- @dihedral:44-13-13-46 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:44-13-13-48 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i*
- @dihedral:24-13-13-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:24-13-13-48 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i*
- @dihedral:24-13-13-80 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i*
- @dihedral:46-13-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-13-13-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i*
- @dihedral:46-13-13-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-13-13-51 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i*
- @dihedral:46-13-13-53 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i*
- @dihedral:46-13-13-55 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i*
- @dihedral:46-13-13-59 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d59_i*
- @dihedral:46-13-13-62 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d62_i*
- @dihedral:46-13-13-65 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d65_i*
- @dihedral:46-13-13-66 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d66_i*
- @dihedral:46-13-13-79 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i*
- @dihedral:46-13-13-80 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i*
- @dihedral:46-13-13-82 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d82_i*
- @dihedral:46-13-13-83 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i*
- @dihedral:46-13-13-84 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i*
- @dihedral:46-13-13-87 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i*
- @dihedral:46-13-13-88 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d88_i*
- @dihedral:46-13-13-102 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d102_i*
- @dihedral:46-13-13-104 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d104_i*
- @dihedral:46-13-13-107 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i*
- @dihedral:46-13-13-108 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i*
- @dihedral:46-13-13-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i*
- @dihedral:48-13-13-53 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i*
- @dihedral:108-13-13-108 @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i*
- @dihedral:13-13-15-17 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d17_i*
- @dihedral:46-13-15-17 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d17_i*
- @dihedral:13-13-16-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-13-16-16 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i*
- @dihedral:46-13-16-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-13-16-16 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i*
- @dihedral:46-13-16-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-13-18-19 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d19_i*
- @dihedral:46-13-18-19 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d19_i*
- @dihedral:X-13-19-18 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d18_i*
- @dihedral:X-13-19-19 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i*
- @dihedral:13-13-19-19 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i*
- @dihedral:46-13-19-19 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i*
- @dihedral:X-13-20-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i*
- @dihedral:56-13-20-13 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i*
- @dihedral:57-13-20-13 @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-13-20-3 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i*
- @dihedral:13-13-20-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-13-20-64 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i*
- @dihedral:46-13-20-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*
- @dihedral:46-13-20-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i*
- @dihedral:46-13-20-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i*
- @dihedral:46-13-20-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-13-20-51 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i*
- @dihedral:46-13-20-64 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i*
- @dihedral:X-13-24-45 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:3-13-24-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i*
- @dihedral:3-13-24-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i*
- @dihedral:3-13-24-45 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-13-24-3 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i*
- @dihedral:13-13-24-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-13-24-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-13-24-59 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i*
- @dihedral:13-13-24-79 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i*
- @dihedral:13-13-24-91 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i*
- @dihedral:46-13-24-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i*
- @dihedral:46-13-24-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-13-24-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-24-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-13-24-79 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i*
- @dihedral:48-13-24-59 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i*
- @dihedral:13-13-44-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-13-44-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-44-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-13-44-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-44-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-13-47-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
- @dihedral:X-13-47-46 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:X-13-47-47 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
- @dihedral:X-13-47-50 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i*
- @dihedral:1-13-47-47 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
- @dihedral:13-13-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-13-47-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
- @dihedral:13-13-47-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i*
- @dihedral:46-13-47-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-13-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-13-47-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
- @dihedral:46-13-47-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i*
- @dihedral:46-13-47-110 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d110_i*
- @dihedral:47-13-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
- @dihedral:47-13-47-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:X-13-48-48 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:1-13-48-48 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-13-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-13-48-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i*
- @dihedral:21-13-48-48 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-13-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:64-13-48-48 @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:65-13-48-48 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-13-50-47 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i*
- @dihedral:13-13-50-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i*
- @dihedral:46-13-50-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i*
- @dihedral:46-13-50-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i*
- @dihedral:46-13-50-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i*
- @dihedral:13-13-51-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i* @atom:*
- @dihedral:13-13-51-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-13-51-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i*
- @dihedral:13-13-53-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-13-53-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-53-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-13-53-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-53-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-13-53-54 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i*
- @dihedral:13-13-55-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-13-55-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-13-55-54 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i*
- @dihedral:46-13-55-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-13-55-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-55-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-13-56-18 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d18_i*
- @dihedral:X-13-57-X @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*
- @dihedral:13-13-57-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*
- @dihedral:13-13-57-62 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i*
- @dihedral:13-13-57-82 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i*
- @dihedral:20-13-57-X @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*
- @dihedral:20-13-57-62 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i*
- @dihedral:20-13-57-82 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i*
- @dihedral:13-13-59-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d59_i* @atom:*
- @dihedral:13-13-59-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i*
- @dihedral:46-13-59-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d59_i* @atom:*
- @dihedral:13-13-62-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d62_i* @atom:*
- @dihedral:46-13-62-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d62_i* @atom:*
- @dihedral:46-13-64-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i*
- @dihedral:46-13-64-52 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i*
- @dihedral:48-13-64-20 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i*
- @dihedral:48-13-64-52 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i*
- @dihedral:X-13-79-23 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i*
- @dihedral:X-13-79-24 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d24_i*
- @dihedral:13-13-79-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-13-79-23 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i*
- @dihedral:46-13-79-5 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d5_i*
- @dihedral:46-13-79-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-13-79-23 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i*
- @dihedral:46-13-79-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-13-80-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*
- @dihedral:13-13-80-60 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d60_i*
- @dihedral:13-13-80-84 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i*
- @dihedral:46-13-80-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*
- @dihedral:46-13-80-60 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d60_i*
- @dihedral:46-13-80-84 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i*
- @dihedral:13-13-82-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d82_i* @atom:*
- @dihedral:46-13-82-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d82_i* @atom:*
- @dihedral:13-13-83-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* @atom:*
- @dihedral:46-13-83-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* @atom:*
- @dihedral:1-13-84-X @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:13-13-84-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:13-13-84-57 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d57_i*
- @dihedral:21-13-84-X @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:46-13-84-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:1-13-87-X @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:13-13-87-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:21-13-87-X @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:46-13-87-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:13-13-88-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d88_i* @atom:*
- @dihedral:46-13-88-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d88_i* @atom:*
- @dihedral:X-13-90-X @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d90_i* @atom:*
- @dihedral:46-13-90-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d90_i* @atom:*
- @dihedral:46-13-91-91 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i*
- @dihedral:13-13-95-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d95_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-13-95-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d95_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-13-102-103 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i*
- @dihedral:46-13-102-103 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i*
- @dihedral:13-13-104-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d104_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-13-104-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d104_i* @atom:*_b*_a*_d13_i*
- @dihedral:X-13-105-X @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*
- @dihedral:13-13-105-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*
- @dihedral:13-13-105-62 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d62_i*
- @dihedral:13-13-105-82 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d82_i*
- @dihedral:20-13-105-X @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*
- @dihedral:20-13-105-62 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d62_i*
- @dihedral:20-13-105-82 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d82_i*
- @dihedral:3-13-107-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-13-107-3 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i*
- @dihedral:13-13-107-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-13-107-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i*
- @dihedral:46-13-107-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-13-107-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-13-108-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-13-108-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d45_i*
- @dihedral:46-13-108-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-13-108-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i*
- @dihedral:46-13-108-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-13-109-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:46-13-109-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-13-109-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-13-109-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:17-15-48-X @atom:*_b*_a*_d17_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d48_i* @atom:*
- @dihedral:17-15-48-48 @atom:*_b*_a*_d17_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-16-16-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-16-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-16-48-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i*
- @dihedral:13-16-59-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i*
- @dihedral:84-16-82-X @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d82_i* @atom:*
- @dihedral:84-16-82-61 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i*
- @dihedral:82-16-84-49 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i*
- @dihedral:82-16-84-83 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d83_i*
- @dihedral:82-16-84-88 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i*
- @dihedral:X-16-91-X @atom:* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d91_i* @atom:*
- @dihedral:19-18-48-X @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d48_i* @atom:*
- @dihedral:19-18-48-48 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:18-18-56-13 @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13_i*
- @dihedral:18-18-56-46 @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d46_i*
- @dihedral:X-19-19-X @atom:* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*
- @dihedral:13-19-19-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-19-19-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-19-19-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i*
- @dihedral:13-19-19-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d109_i*
- @dihedral:46-19-19-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i*
- @dihedral:46-19-19-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d109_i*
- @dihedral:19-19-47-13 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
- @dihedral:19-19-47-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:19-19-47-47 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
- @dihedral:13-20-44-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-20-44-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-20-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-20-47-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-20-47-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i*
- @dihedral:13-20-47-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i*
- @dihedral:3-20-48-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-20-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-20-48-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i*
- @dihedral:64-20-48-48 @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-20-51-5 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d5_i*
- @dihedral:13-20-51-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-20-51-20 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i*
- @dihedral:13-20-51-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-20-56-3 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d3_i*
- @dihedral:13-20-59-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i*
- @dihedral:X-20-64-52 @atom:* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i*
- @dihedral:13-20-64-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-20-64-52 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i*
- @dihedral:48-20-64-4 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d4_i*
- @dihedral:84-20-82-61 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i*
- @dihedral:82-20-84-88 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i*
- @dihedral:84-20-84-49 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i*
- @dihedral:84-20-84-87 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i*
- @dihedral:108-20-108-13 @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13_i*
- @dihedral:108-20-108-20 @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i*
- @dihedral:X-24-48-48 @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:3-24-48-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-24-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:45-24-48-48 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:59-24-48-48 @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:82-24-48-48 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:84-24-48-48 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-24-59-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* @atom:*
- @dihedral:X-24-59-49 @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d49_i*
- @dihedral:45-24-59-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* @atom:*
- @dihedral:X-24-60-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d60_i* @atom:*
- @dihedral:X-24-79-23 @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i*
- @dihedral:13-24-79-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i*
- @dihedral:45-24-79-48 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-24-82-61 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i*
- @dihedral:45-24-82-16 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i*
- @dihedral:45-24-82-20 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d20_i*
- @dihedral:45-24-82-61 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i*
- @dihedral:48-24-82-16 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i*
- @dihedral:48-24-82-20 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d20_i*
- @dihedral:48-24-82-61 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i*
- @dihedral:X-24-84-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:3-24-84-84 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i*
- @dihedral:45-24-84-16 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i*
- @dihedral:45-24-84-20 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i*
- @dihedral:48-24-84-16 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i*
- @dihedral:48-24-84-20 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i*
- @dihedral:3-24-86-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:3-24-86-56 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i*
- @dihedral:3-24-86-86 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i*
- @dihedral:47-24-86-48 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:47-24-86-56 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i*
- @dihedral:X-24-87-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:X-24-88-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d88_i* @atom:*
- @dihedral:3-24-91-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i*
- @dihedral:3-24-91-89 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i*
- @dihedral:3-24-91-91 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i*
- @dihedral:45-24-91-46 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i*
- @dihedral:45-24-91-89 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i*
- @dihedral:45-24-91-91 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i*
- @dihedral:X-24-106-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d106_i* @atom:*
- @dihedral:13-44-44-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-44-44-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i*
- @dihedral:45-44-44-45 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i*
- @dihedral:13-44-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:45-44-48-48 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:59-44-48-48 @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:82-44-48-48 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:84-44-48-48 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:45-44-82-16 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i*
- @dihedral:45-44-82-61 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i*
- @dihedral:48-44-82-16 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i*
- @dihedral:48-44-82-61 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i*
- @dihedral:47-46-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
- @dihedral:47-46-47-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:X-47-47-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*
- @dihedral:X-47-47-19 @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d19_i*
- @dihedral:3-47-47-24 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d24_i*
- @dihedral:3-47-47-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:5-47-47-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
- @dihedral:5-47-47-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-47-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-47-47-19 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d19_i*
- @dihedral:13-47-47-20 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d20_i*
- @dihedral:13-47-47-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:19-47-47-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:20-47-47-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:21-47-47-21 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d21_i*
- @dihedral:21-47-47-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-47-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-47-47-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-47-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-47-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-47-48-56 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i*
- @dihedral:47-47-48-48 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-47-50-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-47-50-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-47-50-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-47-50-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i*
- @dihedral:13-47-50-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i*
- @dihedral:24-47-50-3 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d3_i*
- @dihedral:46-47-50-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-47-50-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-47-50-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-47-50-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i*
- @dihedral:46-47-50-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i*
- @dihedral:X-47-84-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:X-47-86-48 @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:3-47-86-86 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i*
- @dihedral:49-47-86-X @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d86_i* @atom:*
- @dihedral:49-47-86-24 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d24_i*
- @dihedral:X-47-87-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:X-47-88-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d88_i* @atom:*
- @dihedral:13-47-110-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d110_i* @atom:*_b*_a*_d47_i*
- @dihedral:46-47-110-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d110_i* @atom:*_b*_a*_d47_i*
- @dihedral:X-48-48-X @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*
- @dihedral:X-48-48-13 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i*
- @dihedral:X-48-48-48 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-48-48-49 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i*
- @dihedral:1-48-48-48 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:1-48-48-49 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i*
- @dihedral:13-48-48-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-48-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-48-48-49 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i*
- @dihedral:13-48-48-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i*
- @dihedral:21-48-48-48 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:21-48-48-49 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i*
- @dihedral:44-48-48-49 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i*
- @dihedral:47-48-48-49 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i*
- @dihedral:48-48-48-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i*
- @dihedral:48-48-48-49 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i*
- @dihedral:48-48-48-50 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i*
- @dihedral:48-48-48-55 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i*
- @dihedral:48-48-48-60 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d60_i*
- @dihedral:48-48-48-65 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d65_i*
- @dihedral:48-48-48-66 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d66_i*
- @dihedral:48-48-48-86 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i*
- @dihedral:48-48-48-109 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i*
- @dihedral:49-48-48-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i*
- @dihedral:49-48-48-50 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i*
- @dihedral:49-48-48-60 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d60_i*
- @dihedral:49-48-48-65 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d65_i*
- @dihedral:49-48-48-66 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d66_i*
- @dihedral:49-48-48-86 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i*
- @dihedral:49-48-48-109 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i*
- @dihedral:56-48-48-86 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i*
- @dihedral:48-48-50-46 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i*
- @dihedral:48-48-50-47 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i*
- @dihedral:56-48-50-46 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i*
- @dihedral:56-48-50-47 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i*
- @dihedral:48-48-53-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i*
- @dihedral:48-48-53-54 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i*
- @dihedral:X-48-55-45 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i*
- @dihedral:48-48-55-45 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i*
- @dihedral:55-48-55-13 @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d13_i*
- @dihedral:55-48-55-45 @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i*
- @dihedral:60-48-55-45 @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i*
- @dihedral:X-48-56-X @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*
- @dihedral:48-48-56-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i*
- @dihedral:49-48-56-48 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-48-60-X @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d60_i* @atom:*
- @dihedral:X-48-79-23 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i*
- @dihedral:48-48-79-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13_i*
- @dihedral:48-48-79-24 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d24_i*
- @dihedral:48-48-86-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:48-48-86-56 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i*
- @dihedral:48-48-86-86 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i*
- @dihedral:49-48-86-48 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:49-48-86-56 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i*
- @dihedral:49-48-86-86 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i*
- @dihedral:56-48-86-48 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:56-48-86-86 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i*
- @dihedral:49-48-88-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d49_i*
- @dihedral:56-48-101-13 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d101_i* @atom:*_b*_a*_d13_i*
- @dihedral:48-48-102-103 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i*
- @dihedral:48-48-109-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i*
- @dihedral:48-48-109-46 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i*
- @dihedral:48-48-109-109 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:X-50-50-49 @atom:* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d49_i*
- @dihedral:3-50-50-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d3_i*
- @dihedral:13-50-50-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-50-50-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-50-50-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i*
- @dihedral:46-50-50-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-50-50-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i*
- @dihedral:47-50-50-47 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i*
- @dihedral:13-50-109-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-50-109-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:46-50-109-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i*
- @dihedral:46-50-109-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-50-109-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:47-50-109-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i*
- @dihedral:47-50-109-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i*
- @dihedral:47-50-109-109 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:13-53-82-61 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i*
- @dihedral:48-53-82-61 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i*
- @dihedral:45-55-59-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d59_i* @atom:*
- @dihedral:13-56-56-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-56-56-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i*
- @dihedral:48-56-56-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-56-59-X @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d59_i* @atom:*
- @dihedral:X-56-59-49 @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d49_i*
- @dihedral:X-56-60-X @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d60_i* @atom:*
- @dihedral:X-56-62-X @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d62_i* @atom:*
- @dihedral:X-56-82-X @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d82_i* @atom:*
- @dihedral:48-56-86-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:48-56-86-86 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i*
- @dihedral:X-57-60-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d60_i* @atom:*
- @dihedral:45-57-60-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d60_i* @atom:*
- @dihedral:X-57-61-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d61_i* @atom:*
- @dihedral:X-57-62-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i* @atom:*
- @dihedral:X-57-81-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d81_i* @atom:*
- @dihedral:X-57-82-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* @atom:*
- @dihedral:X-57-82-49 @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d49_i*
- @dihedral:45-57-82-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* @atom:*
- @dihedral:X-57-84-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:45-57-84-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:61-57-86-48 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:84-57-86-48 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-60-60-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d60_i* @atom:*
- @dihedral:X-60-61-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d61_i* @atom:*
- @dihedral:X-60-80-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d80_i* @atom:*
- @dihedral:X-60-81-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d81_i* @atom:*
- @dihedral:X-60-87-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:48-60-87-84 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d84_i*
- @dihedral:60-60-87-84 @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d84_i*
- @dihedral:X-61-61-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d61_i* @atom:*
- @dihedral:X-61-62-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d62_i* @atom:*
- @dihedral:X-61-82-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*
- @dihedral:X-61-82-49 @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d49_i*
- @dihedral:83-61-82-16 @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i*
- @dihedral:88-61-82-16 @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i*
- @dihedral:88-61-82-20 @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d20_i*
- @dihedral:X-61-83-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*
- @dihedral:82-61-83-49 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d49_i*
- @dihedral:82-61-83-84 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i*
- @dihedral:X-61-84-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:X-61-88-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d88_i* @atom:*
- @dihedral:82-61-88-84 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d84_i*
- @dihedral:X-80-84-X @atom:* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:X-82-84-X @atom:* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:16-82-86-48 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:20-82-86-48 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:57-82-86-48 @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:61-82-86-48 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-82-87-X @atom:* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:X-83-84-X @atom:* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:X-83-84-49 @atom:* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i*
- @dihedral:49-83-84-X @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:49-83-84-16 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i*
- @dihedral:49-83-84-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i*
- @dihedral:61-83-84-16 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i*
- @dihedral:61-83-84-20 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i*
- @dihedral:61-83-84-49 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i*
- @dihedral:X-83-86-48 @atom:* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:61-83-86-48 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:61-83-87-X @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:84-83-87-X @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:X-84-84-X @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* @atom:*
- @dihedral:X-84-84-49 @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i*
- @dihedral:16-84-84-49 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i*
- @dihedral:49-84-84-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i*
- @dihedral:X-84-86-48 @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:16-84-86-48 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:20-84-86-48 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:57-84-86-48 @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:X-84-87-X @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:X-84-87-49 @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d49_i*
- @dihedral:49-84-87-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d49_i*
- @dihedral:X-84-88-49 @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d49_i*
- @dihedral:16-84-88-49 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d49_i*
- @dihedral:16-84-88-61 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i*
- @dihedral:20-84-88-61 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i*
- @dihedral:49-84-88-X @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*
- @dihedral:49-84-88-61 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i*
- @dihedral:48-86-86-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i*
- @dihedral:48-86-86-56 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i*
- @dihedral:48-86-87-X @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d87_i* @atom:*
- @dihedral:48-86-88-X @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d88_i* @atom:*
- @dihedral:48-86-88-61 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i*
- @dihedral:56-86-88-X @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d88_i* @atom:*
- @dihedral:X-87-87-20 @atom:* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d20_i*
- @dihedral:X-87-87-57 @atom:* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d57_i*
- @dihedral:X-87-87-87 @atom:* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i*
- @dihedral:49-87-87-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d49_i*
- @dihedral:4-89-90-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d13_i*
- @dihedral:4-89-90-45 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d45_i*
- @dihedral:4-89-90-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d48_i*
- @dihedral:4-89-90-91 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i*
- @dihedral:91-89-90-13 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d13_i*
- @dihedral:91-89-90-45 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d45_i*
- @dihedral:91-89-90-48 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d48_i*
- @dihedral:91-89-90-91 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i*
- @dihedral:X-89-91-X @atom:* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:*
- @dihedral:4-89-91-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i*
- @dihedral:4-89-91-91 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i*
- @dihedral:90-89-91-46 @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i*
- @dihedral:90-89-91-91 @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i*
- @dihedral:X-90-91-X @atom:* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i* @atom:*
- @dihedral:X-90-91-46 @atom:* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i*
- @dihedral:X-90-91-91 @atom:* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i*
- @dihedral:X-91-91-X @atom:* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*
- @dihedral:X-91-91-24 @atom:* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d24_i*
- @dihedral:13-91-91-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-91-91-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-91-91-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-91-91-91 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i*
- @dihedral:91-91-91-91 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i*
- @dihedral:X-109-109-X @atom:* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*
- @dihedral:13-109-109-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i*
- @dihedral:13-109-109-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i*
- @dihedral:13-109-109-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d48_i*
- @dihedral:13-109-109-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i*
- @dihedral:13-109-109-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:46-109-109-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i*
- @dihedral:46-109-109-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d48_i*
- @dihedral:46-109-109-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i*
- @dihedral:46-109-109-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:48-109-109-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d48_i*
- @dihedral:48-109-109-50 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i*
- @dihedral:48-109-109-109 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:50-109-109-50 @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i*
- @dihedral:50-109-109-109 @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:109-109-109-109 @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i*
- @dihedral:24-3-13-53 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i*
- @dihedral:52-3-13-24 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i*
- @dihedral:3-13-13-53 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i*
- @dihedral:3-13-13-83 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i*
- @dihedral:3-13-13-84 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i*
- @dihedral:3-13-13-85 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i*
- @dihedral:5-13-13-53 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i*
- @dihedral:15-13-13-53 @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i*
- @dihedral:16-13-13-53 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i*
- @dihedral:13-13-13-55 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i*
- @dihedral:24-13-13-83 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i*
- @dihedral:53-13-13-83 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i*
- @dihedral:24-13-13-84 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i*
- @dihedral:53-13-13-84 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i*
- @dihedral:24-13-13-85 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i*
- @dihedral:46-13-13-85 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i*
- @dihedral:53-13-13-85 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i*
- @dihedral:3-13-53-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i*
- @dihedral:3-13-53-54 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i*
- @dihedral:13-13-53-54 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i*
- @dihedral:46-13-55-54 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i*
- @dihedral:13-13-85-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* @atom:*
- @dihedral:13-13-85-57 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* @atom:*_b*_a*_d57_i*
- @dihedral:46-13-85-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* @atom:*
- @dihedral:55-48-55-54 @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i*
- @dihedral:X-48-81-X @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d81_i* @atom:*
- @dihedral:X-57-85-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d85_i* @atom:*
- @dihedral:X-85-85-X @atom:* @atom:*_b*_a*_d85_i* @atom:*_b*_a*_d85_i* @atom:*
- @dihedral:13-13-13-20 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i*
- @dihedral:13-13-13-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i*
+ @dihedral:X_002_002_002 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i*
+ @dihedral:X_002_002_006 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i*
+ @dihedral:001_002_002_002 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i*
+ @dihedral:001_002_002_006 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i*
+ @dihedral:002_002_002_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i*
+ @dihedral:002_002_002_006 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i*
+ @dihedral:002_002_002_010 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i*
+ @dihedral:002_002_002_013 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:002_002_002_065 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d065*_i*
+ @dihedral:006_002_002_006 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i*
+ @dihedral:006_002_002_065 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d065*_i*
+ @dihedral:010_002_002_010 @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i*
+ @dihedral:002_002_005_007 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
+ @dihedral:006_002_005_007 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
+ @dihedral:010_002_005_007 @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
+ @dihedral:X_002_010_002 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i*
+ @dihedral:002_002_010_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i*
+ @dihedral:002_002_013_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d002*_i*
+ @dihedral:006_002_020_002 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d002*_i*
+ @dihedral:006_002_020_006 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d006*_i*
+ @dihedral:004_003_003_004 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d004*_i*
+ @dihedral:004_003_003_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:004_003_003_024 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:004_003_003_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:013_003_003_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_003_003_024 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:013_003_003_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:024_003_003_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_003_003_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:003_003_005_007 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
+ @dihedral:004_003_005_007 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
+ @dihedral:013_003_005_007 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
+ @dihedral:024_003_005_007 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
+ @dihedral:046_003_005_007 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
+ @dihedral:048_003_005_007 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i*
+ @dihedral:001_003_013_013 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:001_003_013_046 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:003_003_013_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:004_003_013_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*
+ @dihedral:004_003_013_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:004_003_013_021 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i*
+ @dihedral:004_003_013_044 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
+ @dihedral:004_003_013_024 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:004_003_013_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:004_003_013_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:005_003_013_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:005_003_013_044 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
+ @dihedral:005_003_013_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:013_003_013_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_003_013_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:020_003_013_013 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:020_003_013_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:021_003_013_013 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:021_003_013_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:024_003_013_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:024_003_013_021 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i*
+ @dihedral:024_003_013_024 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:024_003_013_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_003_013_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_003_013_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:048_003_013_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:052_003_013_013 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:052_003_013_044 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
+ @dihedral:052_003_013_046 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:065_003_013_013 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:065_003_013_046 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:107_003_013_046 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:004_003_020_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:004_003_020_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_003_020_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_003_020_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:024_003_020_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_003_020_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:048_003_020_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:003_003_024_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:003_003_024_045 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:004_003_024_005 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d005*_i*
+ @dihedral:004_003_024_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:004_003_024_045 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:004_003_024_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:004_003_024_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:004_003_024_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i*
+ @dihedral:005_003_024_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:005_003_024_045 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:013_003_024_005 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d005*_i*
+ @dihedral:013_003_024_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_003_024_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:013_003_024_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:020_003_024_013 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:020_003_024_045 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:024_003_024_003 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:024_003_024_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:024_003_024_045 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:046_003_024_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_003_024_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:047_003_024_045 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:048_003_024_045 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:048_003_024_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:048_003_024_084 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:048_003_024_087 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i*
+ @dihedral:084_003_024_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:084_003_024_084 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:084_003_024_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i*
+ @dihedral:087_003_024_045 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:087_003_024_048 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:087_003_024_084 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:087_003_024_087 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i*
+ @dihedral:X_003_047_013 @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:004_003_047_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:004_003_047_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:005_003_047_047 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:024_003_047_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:024_003_047_047 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:107_003_047_046 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:107_003_047_047 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:004_003_048_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:005_003_048_048 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_003_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:020_003_048_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:024_003_048_048 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:046_003_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:X_003_050_013 @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:004_003_050_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:005_003_050_047 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:013_003_050_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:013_003_056_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*
+ @dihedral:013_003_056_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_003_056_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*
+ @dihedral:046_003_056_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:X_003_060_X @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d060*_i* @atom:*
+ @dihedral:004_003_060_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d060*_i* @atom:*
+ @dihedral:004_003_082_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*
+ @dihedral:004_003_082_057 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d057*_i*
+ @dihedral:004_003_082_061 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:082_003_082_057 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d057*_i*
+ @dihedral:082_003_082_061 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:004_003_084_020 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:004_003_084_087 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i*
+ @dihedral:084_003_084_020 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:084_003_084_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i*
+ @dihedral:048_003_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:X_003_087_X @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*
+ @dihedral:004_003_087_084 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:004_003_087_087 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i*
+ @dihedral:024_003_087_084 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:024_003_087_087 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i*
+ @dihedral:004_003_107_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_003_107_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:004_003_109_109 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:005_003_109_109 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:X_004_106_X @atom:* @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d106*_i* @atom:*
+ @dihedral:007_005_010_002 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i*
+ @dihedral:007_005_010_006 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d006*_i*
+ @dihedral:007_005_013_002 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d002*_i*
+ @dihedral:007_005_013_006 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d006*_i*
+ @dihedral:007_005_013_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:007_005_013_046 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:007_005_013_047 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:007_005_013_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:007_005_013_050 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:007_005_044_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:007_005_044_045 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:007_005_024_003 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:007_005_024_045 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:007_005_047_047 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:007_005_048_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:007_005_051_020 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:007_005_056_003 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:007_005_064_004 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d004*_i*
+ @dihedral:007_005_064_005 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d005*_i*
+ @dihedral:007_005_079_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:007_005_079_023 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i*
+ @dihedral:007_005_079_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:X_013_013_003 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:X_013_013_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:X_013_013_024 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:001_013_013_001 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d001*_i*
+ @dihedral:001_013_013_005 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i*
+ @dihedral:001_013_013_013 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:001_013_013_046 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:003_013_013_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:003_013_013_005 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i*
+ @dihedral:003_013_013_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:003_013_013_015 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i*
+ @dihedral:003_013_013_016 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:003_013_013_024 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:003_013_013_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:003_013_013_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:003_013_013_080 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i*
+ @dihedral:005_013_013_005 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i*
+ @dihedral:005_013_013_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:005_013_013_020 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:005_013_013_044 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
+ @dihedral:005_013_013_024 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:005_013_013_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:013_013_013_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_013_013_015 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i*
+ @dihedral:013_013_013_016 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:013_013_013_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i*
+ @dihedral:013_013_013_021 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i*
+ @dihedral:013_013_013_044 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
+ @dihedral:013_013_013_024 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:013_013_013_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:013_013_013_051 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i*
+ @dihedral:013_013_013_053 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
+ @dihedral:013_013_013_065 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d065*_i*
+ @dihedral:013_013_013_066 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d066*_i*
+ @dihedral:013_013_013_079 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i*
+ @dihedral:013_013_013_107 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i*
+ @dihedral:013_013_013_108 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i*
+ @dihedral:015_013_013_046 @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:016_013_013_046 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:019_013_013_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:020_013_013_020 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:020_013_013_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:021_013_013_021 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i*
+ @dihedral:021_013_013_044 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
+ @dihedral:021_013_013_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:044_013_013_044 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i*
+ @dihedral:044_013_013_046 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:044_013_013_048 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:024_013_013_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:024_013_013_048 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:024_013_013_080 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i*
+ @dihedral:046_013_013_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_013_013_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:046_013_013_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:046_013_013_051 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i*
+ @dihedral:046_013_013_053 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
+ @dihedral:046_013_013_055 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i*
+ @dihedral:046_013_013_059 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i*
+ @dihedral:046_013_013_062 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i*
+ @dihedral:046_013_013_065 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d065*_i*
+ @dihedral:046_013_013_066 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d066*_i*
+ @dihedral:046_013_013_079 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i*
+ @dihedral:046_013_013_080 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i*
+ @dihedral:046_013_013_082 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i*
+ @dihedral:046_013_013_083 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i*
+ @dihedral:046_013_013_084 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:046_013_013_087 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i*
+ @dihedral:046_013_013_088 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i*
+ @dihedral:046_013_013_102 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i*
+ @dihedral:046_013_013_104 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i*
+ @dihedral:046_013_013_107 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i*
+ @dihedral:046_013_013_108 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i*
+ @dihedral:046_013_013_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:048_013_013_053 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
+ @dihedral:108_013_013_108 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i*
+ @dihedral:013_013_015_017 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d017*_i*
+ @dihedral:046_013_015_017 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d017*_i*
+ @dihedral:013_013_016_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_013_016_016 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:046_013_016_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_013_016_016 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:046_013_016_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:X_013_018_019 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d019*_i*
+ @dihedral:046_013_018_019 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d019*_i*
+ @dihedral:X_013_019_018 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i*
+ @dihedral:X_013_019_019 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i*
+ @dihedral:013_013_019_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i*
+ @dihedral:046_013_019_019 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i*
+ @dihedral:X_013_020_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:056_013_020_013 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:057_013_020_013 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_013_020_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:013_013_020_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_013_020_064 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i*
+ @dihedral:046_013_020_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*
+ @dihedral:046_013_020_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:046_013_020_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:046_013_020_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:046_013_020_051 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i*
+ @dihedral:046_013_020_064 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i*
+ @dihedral:X_013_024_045 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:003_013_024_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:003_013_024_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:003_013_024_045 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:013_013_024_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:013_013_024_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_013_024_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:013_013_024_059 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i*
+ @dihedral:013_013_024_079 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i*
+ @dihedral:013_013_024_091 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i*
+ @dihedral:046_013_024_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:046_013_024_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_013_024_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:046_013_024_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:046_013_024_079 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i*
+ @dihedral:048_013_024_059 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i*
+ @dihedral:013_013_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_013_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:046_013_044_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_013_044_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:046_013_044_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:X_013_047_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:X_013_047_046 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:X_013_047_047 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:X_013_047_050 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:001_013_047_047 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:013_013_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_013_047_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:013_013_047_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:046_013_047_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_013_047_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_013_047_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:046_013_047_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:046_013_047_110 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i*
+ @dihedral:047_013_047_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:047_013_047_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:X_013_048_048 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:001_013_048_048 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_013_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_013_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i*
+ @dihedral:021_013_048_048 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:046_013_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:064_013_048_048 @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:065_013_048_048 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:X_013_050_047 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:013_013_050_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:046_013_050_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:046_013_050_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:046_013_050_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:013_013_051_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*
+ @dihedral:013_013_051_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_013_051_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:013_013_053_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_013_053_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:046_013_053_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_013_053_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:046_013_053_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:046_013_053_054 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i*
+ @dihedral:013_013_055_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:013_013_055_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_013_055_054 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i*
+ @dihedral:046_013_055_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_013_055_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:046_013_055_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_013_056_018 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d018*_i*
+ @dihedral:X_013_057_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*
+ @dihedral:013_013_057_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*
+ @dihedral:013_013_057_062 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i*
+ @dihedral:013_013_057_082 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i*
+ @dihedral:020_013_057_X @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*
+ @dihedral:020_013_057_062 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i*
+ @dihedral:020_013_057_082 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i*
+ @dihedral:013_013_059_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:*
+ @dihedral:013_013_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i*
+ @dihedral:046_013_059_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:*
+ @dihedral:013_013_062_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* @atom:*
+ @dihedral:046_013_062_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* @atom:*
+ @dihedral:046_013_064_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:046_013_064_052 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i*
+ @dihedral:048_013_064_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:048_013_064_052 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i*
+ @dihedral:X_013_079_023 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i*
+ @dihedral:X_013_079_024 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:013_013_079_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_013_079_023 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i*
+ @dihedral:046_013_079_005 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d005*_i*
+ @dihedral:046_013_079_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_013_079_023 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i*
+ @dihedral:046_013_079_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_013_080_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*
+ @dihedral:013_013_080_060 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d060*_i*
+ @dihedral:013_013_080_084 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:046_013_080_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*
+ @dihedral:046_013_080_060 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d060*_i*
+ @dihedral:046_013_080_084 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:013_013_082_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* @atom:*
+ @dihedral:046_013_082_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* @atom:*
+ @dihedral:013_013_083_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @atom:*
+ @dihedral:046_013_083_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @atom:*
+ @dihedral:001_013_084_X @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:013_013_084_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:013_013_084_057 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d057*_i*
+ @dihedral:021_013_084_X @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:046_013_084_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:001_013_087_X @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:*
+ @dihedral:013_013_087_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:*
+ @dihedral:021_013_087_X @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:*
+ @dihedral:046_013_087_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:*
+ @dihedral:013_013_088_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* @atom:*
+ @dihedral:046_013_088_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* @atom:*
+ @dihedral:X_013_090_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d090*_i* @atom:*
+ @dihedral:046_013_090_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d090*_i* @atom:*
+ @dihedral:046_013_091_091 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
+ @dihedral:013_013_095_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d095*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_013_095_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d095*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:013_013_102_103 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i*
+ @dihedral:046_013_102_103 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i*
+ @dihedral:013_013_104_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_013_104_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:X_013_105_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*
+ @dihedral:013_013_105_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*
+ @dihedral:013_013_105_062 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d062*_i*
+ @dihedral:013_013_105_082 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d082*_i*
+ @dihedral:020_013_105_X @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*
+ @dihedral:020_013_105_062 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d062*_i*
+ @dihedral:020_013_105_082 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d082*_i*
+ @dihedral:003_013_107_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_013_107_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:013_013_107_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_013_107_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:046_013_107_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_013_107_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_013_108_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_013_108_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:046_013_108_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_013_108_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:046_013_108_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:013_013_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:046_013_109_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_013_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_013_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:017_015_048_X @atom:*_b*_a*_d017*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d048*_i* @atom:*
+ @dihedral:017_015_048_048 @atom:*_b*_a*_d017*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_016_016_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_016_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_016_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i*
+ @dihedral:013_016_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i*
+ @dihedral:084_016_082_X @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*
+ @dihedral:084_016_082_061 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:082_016_084_049 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:082_016_084_083 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d083*_i*
+ @dihedral:082_016_084_088 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i*
+ @dihedral:X_016_091_X @atom:* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d091*_i* @atom:*
+ @dihedral:019_018_048_X @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d048*_i* @atom:*
+ @dihedral:019_018_048_048 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:018_018_056_013 @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:018_018_056_046 @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:X_019_019_X @atom:* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*
+ @dihedral:013_019_019_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_019_019_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:013_019_019_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:013_019_019_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:046_019_019_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:046_019_019_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:019_019_047_013 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:019_019_047_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:019_019_047_047 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:013_020_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_020_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:013_020_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_020_047_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:013_020_047_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:013_020_047_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:003_020_048_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_020_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_020_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i*
+ @dihedral:064_020_048_048 @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_020_051_005 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d005*_i*
+ @dihedral:013_020_051_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_020_051_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:013_020_051_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:013_020_056_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:013_020_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i*
+ @dihedral:X_020_064_052 @atom:* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i*
+ @dihedral:013_020_064_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_020_064_052 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i*
+ @dihedral:048_020_064_004 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d004*_i*
+ @dihedral:084_020_082_061 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:082_020_084_088 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i*
+ @dihedral:084_020_084_049 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:084_020_084_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i*
+ @dihedral:108_020_108_013 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:108_020_108_020 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:X_024_048_048 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:003_024_048_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_024_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:045_024_048_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:059_024_048_048 @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:082_024_048_048 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:084_024_048_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:X_024_059_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:*
+ @dihedral:X_024_059_049 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:045_024_059_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:*
+ @dihedral:X_024_060_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d060*_i* @atom:*
+ @dihedral:X_024_079_023 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i*
+ @dihedral:013_024_079_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:045_024_079_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_024_082_061 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:045_024_082_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:045_024_082_020 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:045_024_082_061 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:048_024_082_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:048_024_082_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:048_024_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:X_024_084_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:003_024_084_084 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:045_024_084_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:045_024_084_020 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:048_024_084_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:048_024_084_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:003_024_086_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:003_024_086_056 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i*
+ @dihedral:003_024_086_086 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i*
+ @dihedral:047_024_086_048 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:047_024_086_056 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i*
+ @dihedral:X_024_087_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* @atom:*
+ @dihedral:X_024_088_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d088*_i* @atom:*
+ @dihedral:003_024_091_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:003_024_091_089 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i*
+ @dihedral:003_024_091_091 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
+ @dihedral:045_024_091_046 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:045_024_091_089 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i*
+ @dihedral:045_024_091_091 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
+ @dihedral:X_024_106_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d106*_i* @atom:*
+ @dihedral:013_044_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_044_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:045_044_044_045 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:013_044_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:045_044_048_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:059_044_048_048 @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:082_044_048_048 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:084_044_048_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:045_044_082_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:045_044_082_061 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:048_044_082_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:048_044_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:047_046_047_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:047_046_047_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:X_047_047_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*
+ @dihedral:X_047_047_019 @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d019*_i*
+ @dihedral:003_047_047_024 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:003_047_047_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:005_047_047_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:005_047_047_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:013_047_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_047_047_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d019*_i*
+ @dihedral:013_047_047_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:013_047_047_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:019_047_047_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:020_047_047_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:021_047_047_021 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d021*_i*
+ @dihedral:021_047_047_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_047_047_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_047_047_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_047_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:046_047_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:046_047_048_056 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i*
+ @dihedral:047_047_048_048 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_047_050_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_047_050_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:013_047_050_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_047_050_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:013_047_050_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:024_047_050_003 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:046_047_050_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_047_050_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_047_050_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:046_047_050_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:046_047_050_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:X_047_084_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:X_047_086_048 @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:003_047_086_086 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i*
+ @dihedral:049_047_086_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*
+ @dihedral:049_047_086_024 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:X_047_087_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d087*_i* @atom:*
+ @dihedral:X_047_088_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d088*_i* @atom:*
+ @dihedral:013_047_110_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:046_047_110_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:X_048_048_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*
+ @dihedral:X_048_048_013 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:X_048_048_048 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:X_048_048_049 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:001_048_048_048 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:001_048_048_049 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:013_048_048_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_048_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_048_048_049 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:013_048_048_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:021_048_048_048 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:021_048_048_049 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:044_048_048_049 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:047_048_048_049 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:048_048_048_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:048_048_048_049 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:048_048_048_050 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:048_048_048_055 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i*
+ @dihedral:048_048_048_060 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i*
+ @dihedral:048_048_048_065 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d065*_i*
+ @dihedral:048_048_048_066 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d066*_i*
+ @dihedral:048_048_048_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i*
+ @dihedral:048_048_048_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:049_048_048_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:049_048_048_050 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:049_048_048_060 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i*
+ @dihedral:049_048_048_065 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d065*_i*
+ @dihedral:049_048_048_066 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d066*_i*
+ @dihedral:049_048_048_086 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i*
+ @dihedral:049_048_048_109 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:056_048_048_086 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i*
+ @dihedral:048_048_050_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:048_048_050_047 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:056_048_050_046 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:056_048_050_047 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:048_048_053_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:048_048_053_054 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i*
+ @dihedral:X_048_055_045 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:048_048_055_045 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:055_048_055_013 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:055_048_055_045 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:060_048_055_045 @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:X_048_056_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*
+ @dihedral:048_048_056_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:049_048_056_048 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:X_048_060_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @atom:*
+ @dihedral:X_048_079_023 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i*
+ @dihedral:048_048_079_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:048_048_079_024 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:048_048_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:048_048_086_056 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i*
+ @dihedral:048_048_086_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i*
+ @dihedral:049_048_086_048 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:049_048_086_056 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i*
+ @dihedral:049_048_086_086 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i*
+ @dihedral:056_048_086_048 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:056_048_086_086 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i*
+ @dihedral:049_048_088_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:056_048_101_013 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d101*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:048_048_102_103 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i*
+ @dihedral:048_048_109_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:048_048_109_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:048_048_109_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:X_050_050_049 @atom:* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:003_050_050_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d003*_i*
+ @dihedral:013_050_050_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_050_050_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:013_050_050_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:046_050_050_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_050_050_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:047_050_050_047 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i*
+ @dihedral:013_050_109_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_050_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:046_050_109_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:046_050_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_050_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:047_050_109_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:047_050_109_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:047_050_109_109 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:013_053_082_061 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:048_053_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:045_055_059_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d059*_i* @atom:*
+ @dihedral:013_056_056_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_056_056_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:048_056_056_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:X_056_059_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d059*_i* @atom:*
+ @dihedral:X_056_059_049 @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:X_056_060_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d060*_i* @atom:*
+ @dihedral:X_056_062_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d062*_i* @atom:*
+ @dihedral:X_056_082_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d082*_i* @atom:*
+ @dihedral:048_056_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:048_056_086_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i*
+ @dihedral:X_057_060_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d060*_i* @atom:*
+ @dihedral:045_057_060_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d060*_i* @atom:*
+ @dihedral:X_057_061_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d061*_i* @atom:*
+ @dihedral:X_057_062_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* @atom:*
+ @dihedral:X_057_081_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d081*_i* @atom:*
+ @dihedral:X_057_082_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*
+ @dihedral:X_057_082_049 @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:045_057_082_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*
+ @dihedral:X_057_084_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:045_057_084_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:061_057_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:084_057_086_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:X_060_060_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d060*_i* @atom:*
+ @dihedral:X_060_061_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d061*_i* @atom:*
+ @dihedral:X_060_080_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d080*_i* @atom:*
+ @dihedral:X_060_081_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d081*_i* @atom:*
+ @dihedral:X_060_087_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*
+ @dihedral:048_060_087_084 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:060_060_087_084 @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:X_061_061_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d061*_i* @atom:*
+ @dihedral:X_061_062_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d062*_i* @atom:*
+ @dihedral:X_061_082_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*
+ @dihedral:X_061_082_049 @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:083_061_082_016 @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:088_061_082_016 @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:088_061_082_020 @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:X_061_083_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*
+ @dihedral:082_061_083_049 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:082_061_083_084 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:X_061_084_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:X_061_088_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d088*_i* @atom:*
+ @dihedral:082_061_088_084 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:X_080_084_X @atom:* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:X_082_084_X @atom:* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:016_082_086_048 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:020_082_086_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:057_082_086_048 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:061_082_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:X_082_087_X @atom:* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d087*_i* @atom:*
+ @dihedral:X_083_084_X @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:X_083_084_049 @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:049_083_084_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:049_083_084_016 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:049_083_084_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:061_083_084_016 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i*
+ @dihedral:061_083_084_020 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:061_083_084_049 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:X_083_086_048 @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:061_083_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:061_083_087_X @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d087*_i* @atom:*
+ @dihedral:084_083_087_X @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d087*_i* @atom:*
+ @dihedral:X_084_084_X @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*
+ @dihedral:X_084_084_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:016_084_084_049 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:049_084_084_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:X_084_086_048 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:016_084_086_048 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:020_084_086_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:057_084_086_048 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:X_084_087_X @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*
+ @dihedral:X_084_087_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:049_084_087_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:X_084_088_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:016_084_088_049 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:016_084_088_061 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:020_084_088_061 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:049_084_088_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*
+ @dihedral:049_084_088_061 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:048_086_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:048_086_086_056 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i*
+ @dihedral:048_086_087_X @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d087*_i* @atom:*
+ @dihedral:048_086_088_X @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:*
+ @dihedral:048_086_088_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i*
+ @dihedral:056_086_088_X @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:*
+ @dihedral:X_087_087_020 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:X_087_087_057 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d057*_i*
+ @dihedral:X_087_087_087 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i*
+ @dihedral:049_087_087_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i*
+ @dihedral:004_089_090_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:004_089_090_045 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:004_089_090_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:004_089_090_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i*
+ @dihedral:091_089_090_013 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:091_089_090_045 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d045*_i*
+ @dihedral:091_089_090_048 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:091_089_090_091 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i*
+ @dihedral:X_089_091_X @atom:* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*
+ @dihedral:004_089_091_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:004_089_091_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
+ @dihedral:090_089_091_046 @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:090_089_091_091 @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
+ @dihedral:X_090_091_X @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*
+ @dihedral:X_090_091_046 @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:X_090_091_091 @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
+ @dihedral:X_091_091_X @atom:* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*
+ @dihedral:X_091_091_024 @atom:* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:013_091_091_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_091_091_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_091_091_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_091_091_091 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
+ @dihedral:091_091_091_091 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i*
+ @dihedral:X_109_109_X @atom:* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*
+ @dihedral:013_109_109_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:013_109_109_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:013_109_109_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:013_109_109_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:013_109_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:046_109_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i*
+ @dihedral:046_109_109_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:046_109_109_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:046_109_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:048_109_109_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i*
+ @dihedral:048_109_109_050 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:048_109_109_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:050_109_109_050 @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i*
+ @dihedral:050_109_109_109 @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:109_109_109_109 @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i*
+ @dihedral:024_003_013_053 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
+ @dihedral:052_003_013_024 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i*
+ @dihedral:003_013_013_053 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
+ @dihedral:003_013_013_083 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i*
+ @dihedral:003_013_013_084 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:003_013_013_085 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i*
+ @dihedral:005_013_013_053 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
+ @dihedral:015_013_013_053 @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
+ @dihedral:016_013_013_053 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i*
+ @dihedral:013_013_013_055 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i*
+ @dihedral:024_013_013_083 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i*
+ @dihedral:053_013_013_083 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i*
+ @dihedral:024_013_013_084 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:053_013_013_084 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i*
+ @dihedral:024_013_013_085 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i*
+ @dihedral:046_013_013_085 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i*
+ @dihedral:053_013_013_085 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i*
+ @dihedral:003_013_053_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i*
+ @dihedral:003_013_053_054 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i*
+ @dihedral:013_013_053_054 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i*
+ @dihedral:046_013_055_054 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i*
+ @dihedral:013_013_085_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:*
+ @dihedral:013_013_085_057 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:*_b*_a*_d057*_i*
+ @dihedral:046_013_085_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:*
+ @dihedral:055_048_055_054 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i*
+ @dihedral:X_048_081_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d081*_i* @atom:*
+ @dihedral:X_057_085_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d085*_i* @atom:*
+ @dihedral:X_085_085_X @atom:* @atom:*_b*_a*_d085*_i* @atom:*_b*_a*_d085*_i* @atom:*
+ @dihedral:013_013_013_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i*
+ @dihedral:013_013_013_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i*
} #(end of dihedrals by type)
@@ -8135,25 +8148,61 @@ OPLSAA {
# ---------- Improper Interactions: ----------
# http://lammps.sandia.gov/doc/improper_harmonic.html
# Syntax:
- # improper_coeff ImproperTypeName ImproperStyle parameters
+ # improper_coeff ImproperTypeName parameters
write_once("In Settings") {
- improper_coeff @improper:X-X-3-4 harmonic 10.5 180.0
- improper_coeff @improper:X-X-3-52 harmonic 10.5 180.0
- improper_coeff @improper:X-X-24-X harmonic 2.5 180.0
- improper_coeff @improper:X-X-47-X harmonic 15.0 180.0
- improper_coeff @improper:X-X-48-X harmonic 2.5 180.0
+ # The following force field parameters were converted from
+ # the tinker parameter file (oplsaa.prm) and then edited by hand:
+ # Thanks to David Huang (adelaide.edu.au) for the corrections:
+
+ improper_coeff @improper:X_X_003_004 10.5 180.0 # (moltemplate)
+ # <==> "imptors 0 0 3 4 21.000 180.0 2" in oplsaa.prm (tinker)
+ # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs)
+
+ improper_coeff @improper:X_X_003_052 10.5 180.0 # (moltemplate)
+ # <==> "imptors 0 0 3 52 21.000 180.0 2" in oplsaa.prm (tinker)
+ # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs)
+
+ improper_coeff @improper:X_X_024_X 1.0 180.0 # (moltemplate)
+ # <==> "imptors 0 0 24 0 5.000 180.0 2" in oplsaa.prm (tinker) - INCORRECT?
+ # <==> "define improper_Z_N_X_Y 180.0 4.18400 2" in oplsaa.ff (gromacs)
+
+ improper_coeff @improper:X_X_047_X 15.0 180.0 # (moltemplate)
+ # <==> "imptors 0 0 47 0 30.000 180.0 2" in oplsaa.prm (tinker)
+ # <==> "define improper_Z_CM_X_Y 180.0 62.76000 2" in oplsaa.ff (gromacs)
+
+ improper_coeff @improper:X_X_048_X 1.1 180.0 # (moltemplate)
+ # <==> "imptors 0 0 48 0 5.000 180.0 2" in oplsaa.prm (tinker) - INCORRECT?
+ # <==> "define improper_Z_CA_X_Y 180.0 4.60240 2" in oplsaa.ff (gromacs)
+
+ improper_coeff @improper:055_055_X_055 10.5 180.0
+ # <==> "define improper_N2_X_N2_N2 180.0 43.93200" in oplsaa.ff (gromacs)
+ # <==> no corresponding line found in oplsaa.prm (tinker)
+
+ # --- As of 2017-9-13, I am unsure if I should add this rule: ----
+ # The gromacs file for oplsaa include the following line:
+ # "define improper_X_NO_ON_NO 180.0 43.93200" in oplsaa.ff (gromacs)
+ # but there is no corresponding line found in oplsaa.prm (tinker)
+ # and there is no corresponding line from opls-a.prm (emc (BASF))
+ # I'm not sure what the "NO" and "ON" correspond to. If I had to guess,
+ # the corresponding moltemplate line might be one of these two choices:
+ # improper_coeff @improper:X_103_102_102 10.5 180.0 ?
+ # improper_coeff @improper:X_102_103_103 10.5 180.0 ?
+ # but I'd prefer to leave this out.
+
} #(end of improper_coeffs)
- # Rules for creating dihedral interactions according to atom type:
+
+ # Rules for creating improper interactions according to atom type:
# ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4
# (* = wildcard)
write_once("Data Impropers By Type (opls_imp.py)") {
- @improper:X-X-3-4 @atom:* @atom:* @atom:*_b*_a*_d*_i3 @atom:*_b*_a*_d*_i4
- @improper:X-X-3-52 @atom:* @atom:* @atom:*_b*_a*_d*_i3 @atom:*_b*_a*_d*_i52
- @improper:X-X-24-X @atom:* @atom:* @atom:*_b*_a*_d*_i24 @atom:*
- @improper:X-X-47-X @atom:* @atom:* @atom:*_b*_a*_d*_i47 @atom:*
- @improper:X-X-48-X @atom:* @atom:* @atom:*_b*_a*_d*_i48 @atom:*
+ @improper:X_X_003_004 @atom:* @atom:* @atom:*_b*_a*_d*_i003* @atom:*_b*_a*_d*_i004*
+ @improper:X_X_003_052 @atom:* @atom:* @atom:*_b*_a*_d*_i003* @atom:*_b*_a*_d*_i052*
+ @improper:X_X_024_X @atom:* @atom:* @atom:*_b*_a*_d*_i024* @atom:*
+ @improper:X_X_047_X @atom:* @atom:* @atom:*_b*_a*_d*_i047* @atom:*
+ @improper:X_X_048_X @atom:* @atom:* @atom:*_b*_a*_d*_i048* @atom:*
+ @improper:055_055_X_055 @atom:*_b*_a*_d*_i55 @atom:*_b*_a*_d*_i55 @atom:* @atom:*_b*_a*_d*_i55
} #(end of impropers by type)
@@ -8961,11 +9010,11 @@ OPLSAA {
write_once("In Init") {
units real
atom_style full
- bond_style hybrid harmonic
- angle_style hybrid harmonic
- dihedral_style hybrid opls
- improper_style hybrid harmonic
- pair_style hybrid lj/cut/coul/long 10.0 10.0
+ bond_style harmonic
+ angle_style harmonic
+ dihedral_style opls
+ improper_style harmonic
+ pair_style lj/cut/coul/long 10.0 10.0
pair_modify mix geometric
special_bonds lj/coul 0.0 0.0 0.5
kspace_style pppm 0.0001
@@ -8985,34 +9034,3 @@ OPLSAA {
} # OPLSAA
-
-
-
-
-############################### NOTES ####################################
-#
-# This file was generated (on 2017-7-18) using this script:
-#
-# tinkerparm2lt.py -name OPLSAA -file oplsaa.prm -dihedral-style opls
-#
-# The oplsaa.prm file was downloaded from the TINKER website
-# https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# (You can build a smaller version of this file by editing the oplsaa.prm
-# file and deleting the lines beginning with "atom" that you don't need,
-# and subsequently running tinkerparm2lt.py on the new file. This can
-# help reduce the number of atom types, which can help with visualization,
-# and in some cases may also improve performance.)
-#
-# The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:
-# special_bonds lj/coul 0.0 0.0 0.5
-# (See http://lammps.sandia.gov/doc/special_bonds.html for details)
-#
-# WARNING: All Urey-Bradley interactions have been IGNORED including:
-# ffid1 ffid2 ffid3 K r0
-# ureybrad 35 34 35 38.25 1.5537
-#
-# WARNING: Many of these atoms are UNITED-ATOM (UA) atoms (#1-56). This means
-# the hydrogen atoms have been absorbed into the heavy atoms, and the
-# force-field modified accordingly. (Hopefully, moltemplate will
-# complain if you attempt to bond these atoms to hydrogen atoms.)
-##########################################################################
diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa/AUTHOR.txt b/tools/moltemplate/moltemplate/force_fields/oplsaa/AUTHOR.txt
deleted file mode 100644
index a3e9f3ee787a06de02b12e953746910ca823865c..0000000000000000000000000000000000000000
--- a/tools/moltemplate/moltemplate/force_fields/oplsaa/AUTHOR.txt
+++ /dev/null
@@ -1,2 +0,0 @@
-OPLSAA force-field conversion tools provided by
-Jason Lambert, Sebastian Echeverri, and Andrew Jewett
diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt
new file mode 100644
index 0000000000000000000000000000000000000000..5874b5926bc656bc91bde209af2ec130f8d7c9c6
--- /dev/null
+++ b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt
@@ -0,0 +1,7 @@
+
+OPLSAA force-field conversion tools provided by
+Jason Lambert and Andrew Jewett.
+
+LOPLSAA force-field conversion provided by Sebastian Echeverri.
+
+
diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..2412c4aa7dd0049c9347d0726d606bf64d996453
--- /dev/null
+++ b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt
@@ -0,0 +1,10 @@
+The "oplsaa.lt" file contains force field parameters which we found in the
+"oplsaa.prm" file which is distributed with TINKER.
+Jay Ponder, (the author of TINKER) preferred that we do not distribute
+that file with moltemplate. However you can download that file here:
+
+https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+
+This directory does contain other files ("loplsaa.prm") containing additional
+force field parameters that modify the original OPLSAA force field.
+
diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa/loplsaa_ext.prm b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm
similarity index 52%
rename from tools/moltemplate/moltemplate/force_fields/oplsaa/loplsaa_ext.prm
rename to tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm
index ff0e3e445c4988e73a1cedefac0b50ac8a440899..bf89d9a3412364fdb73f4fd51858b8be7c93fc89 100644
--- a/tools/moltemplate/moltemplate/force_fields/oplsaa/loplsaa_ext.prm
+++ b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm
@@ -1,19 +1,28 @@
- ###########################################################################
- ## Extra OPLSAA parameters and atom types for long hydrocarbon chains ##
- ## SOURCE: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8, 1459 ##
- ## CREDIT: Sebastian Echeverri (file format conversion) ##
- ###########################################################################
- ## This file was used with "tinkerparm2lt.py" to create "loplsaa.lt" ##
- ###########################################################################
+ ############################################################################
+ ## Extra OPLSAA parameters and atom types for long hydrocarbon chains ##
+ ## SOURCES: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4), 1459
+ ## Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ##
+ ## CREDIT: Sebastian Echeverri (file format conversion) ##
+ ############################################################################
+ ## This file was used with "tinkerparm2lt.py" to create "loplsaa.lt" ##
+ ############################################################################
atom 80L 13L CT "Alkane CH3- (LOPLS CT_CH3)" 6 12.011 4
atom 81L 13L CT "Alkane -CH2- (LOPLS CT_CH2)" 6 12.011 4
+atom 81LL 13LL CT "Alkane -CH2- (LOPLS ALT)" 6 12.011 4
atom 85LCH3 46 HC "Alkane H-C CH3 (LOPLS HC_CH3)" 1 1.008 1
atom 85LCH2 46 HC "Alkane H-C CH2 (LOPLS HC_CH2)" 1 1.008 1
atom 87L 47L CM "Alkene RH-C= (LOPLS CM_CH)" 6 12.011 3
atom 89L 46 HC "Alkene H-C= (LOPLS HC_CH)" 1 1.008 1
atom 86L 47L CM "Alkene R2-C= (LOPLS)" 6 12.011 3
atom 88L 47L CM "Alkene H2-C= (LOPLS)" 6 12.011 3
+atom 96L 5L OH "Alcohol -OH (LOPLS)" 8 15.999 2
+atom 97L 7L HO "Alcohol -OH (LOPLS)" 1 1.008 1
+atom 111L 5L OH "Diol -OH (LOPLS)" 8 15.999 2
+atom 112L 7L HO "Diol -OH (LOPLS)" 1 1.008 1
+atom 113L 5L OH "Triol -OH (LOPLS)" 8 15.999 2
+atom 114L 7L HO "Triol -OH (LOPLS)" 1 1.008 1
+atom 118L 46L HC "Diol & Triol H-COH (LOPLS)" 1 1.008 1
atom 169L 47L CM "Chloroalkene Cl-CH= (LOPLS)" 6 12.011 3
atom 266L 47L CM "Uracil & Thymine C5 (LOPLS)" 6 12.011 3
atom 267L 47L CM "Uracil & Thymine C6 (LOPLS)" 6 12.011 3
@@ -23,21 +32,36 @@ atom 324L 47L CM "CytosineH+ C5 (LOPLS)" 6 12.011 3
atom 325L 47L CM "CytosineH+ C6 (LOPLS)" 6 12.011 3
atom 340L 47L CM "Trifluorothymine CF3- (LOPLS)" 6 12.011 4
atom 342L 47L CM "Chloroalkene Cl2-C= (LOPLS)" 6 12.011 3
+atom 406L 3L C_2 "Ester -COOR (LOPLS)" 6 12.011 3
+atom 407L 4L O_2 "Ester C=O (LOPLS)" 8 15.999 1
+atom 408L 20L OS "Ester CO-O-R (LOPLS)" 8 15.999 2
atom 458L 47L CM "Vinyl Ether =CH-OR (LOPLS)" 6 12.011 3
atom 459L 47L CM "Vinyl Ether =CR-OR (LOPLS)" 6 12.011 3
atom 649L 47L CM "Cl..CH3..Cl- Sn2 TS (LOPLS)" 6 12.011 5
+atom 718L 46L HC "Propylene Carbonate CH2 (LOPLS)" 1 1.008 1
+atom 718LL 46L HC "Propylene Carbonate CH2 (LOPLS ALT)" 1 1.008 1
atom 900L 47L CM "Allene/Ketene H2C=C=X (LOPLS)" 6 12.011 3
atom 901L 47L CM "Allene/Ketene HRC=C=X (LOPLS)" 6 12.011 3
atom 902L 47L CM "Allene/Ketene R2C=C=X (LOPLS)" 6 12.011 3
+######################
+
vdw 80L 3.5000 0.0660
vdw 81L 3.5000 0.0660
+vdw 81LL 0.3500 0.0660
vdw 85LCH3 2.5000 0.0300
vdw 85LCH2 2.5000 0.026290630975
vdw 87L 3.5500 0.0760
vdw 89L 2.4200 0.0300
vdw 86L 3.5500 0.0760
vdw 88L 3.5500 0.0760
+vdw 96L 0.3120 0.1700
+vdw 97L 0.0000 0.0000
+vdw 111L 0.3070 0.1700
+vdw 112L 0.0000 0.0000
+vdw 113L 0.3070 0.1700
+vdw 114L 0.0000 0.0000
+vdw 118L 0.2500 0.0300
vdw 169L 3.5500 0.0760
vdw 266L 3.5000 0.0800
vdw 267L 3.5000 0.0800
@@ -47,13 +71,21 @@ vdw 324L 3.5000 0.0800
vdw 325L 3.5000 0.0800
vdw 340L 3.5000 0.0800
vdw 342L 3.5500 0.0760
+vdw 406L 0.31875 0.1050
+vdw 407L 0.3108 0.1680
+vdw 408L 0.2550 0.1700
vdw 458L 3.5500 0.0760
vdw 459L 3.5500 0.0760
vdw 649L 3.5500 0.0760
+vdw 718L 0.2420 0.1500
+vdw 718LL 0.2420 0.1500
vdw 900L 3.3000 0.0860
vdw 901L 3.3000 0.0860
vdw 902L 3.3000 0.0860
+######################
+
+
# New torsion angle parameters
# Taken from table 2 of
# Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8, 1459
@@ -62,14 +94,42 @@ torsion 0 47L 47L 0 0.0 0 1 12.2502629063 180 2 0.0
torsion 47L 47L 13L 13L -0.8050121893 0 1 0.3218905354 180 2 -0.1032768881 0 3 0 180 4 # offset V0=-0.3574832696
torsion 13L 13L 13L 47L 0.4821902486 0 1 0.1343683078 180 2 0.1777461759 0 3 0 180 4 # offset V0=0.4405726577
+######################
+torsion 46L 13LL 5L 7L 0.00962596 0 1 -0.0145554 180 2 0.381091 0 3 0 180 4 # offset V0=0.00133126
+torsion 46L 13LL 13LL 5L 0.0143774 0 1 0.033021 180 2 0.26687 0 3 0 180 4 # offset V0=-0.0291993
+torsion 13LL 13LL 5L 7L -0.675785 0 1 -0.0160421 180 2 0.373199 0 3 0 180 4 # offset V0=-0.0225884
+torsion 13LL 13LL 13LL 5L 1.31261 0 1 -0.266307 180 2 0.637867 0 3 0 180 4 # offset V0=0.00224187
+torsion 5L 13LL 13LL 5L 2.69106 0 1 -0.849706 180 2 0.725731 0 3 0 180 4 # offset V0=-0.3326
+torsion 13LL 3L 20L 13LL 3.11923 0 1 5.73771 180 2 0.0 0 3 0 180 4 # offset V0=0.493475
+torsion 13LL 20L 3L 4L 0.0 0 1 5.73772 180 2 0.0 0 3 0 180 4 # offset V0=-0.28142
+torsion 46L 13LL 3L 20L -0.00742471 0 1 0.00217734 180 2 0.111803 0 3 0 180 4 # offset V0=-0.012512
+torsion 3L 20L 13LL 13LL -1.7354 0 1 -1.24844 180 2 0.623897 0 3 0 180 4 # offset V0=0.11706
+torsion 46L 13LL 13LL 20L 0.0113337 0 1 0.0236209 180 2 0.429747 0 3 0 180 4 # offset V0=-0.0255306
+torsion 13LL 13LL 3L 20L 0.884988 0 1 -0.626905 180 2 -0.493344 0 3 0 180 4 # offset V0=-0.0195172
+torsion 13LL 13LL 3L 4L -0.276019 0 1 1.23685 180 2 -0.670745 0 3 0 180 4 # offset V0=-0.0322467
+torsion 3L 13LL 13LL 46L -0.0021152 0 1 0.0173542 180 2 -0.295208 0 3 0 180 4 # offset V0=-0.0433963
+torsion 3L 13LL 13LL 13LL -2.30738 0 1 -0.627326 180 2 0.621951 0 3 0 180 4 # offset V0=0.0323566
+torsion 13LL 13LL 13LL 20L 2.25871 0 1 -1.02408 180 2 1.0071 0 3 0 180 4 # offset V0=0.0297084
+torsion 20L 13LL 13LL 20L 4.66787 0 1 -2.62698 180 2 1.3248 0 3 0 180 4 # offset V0=-1.48385
+torsion 5L 13LL 13LL 20L 5.03208 0 1 -2.37742 180 2 1.23809 0 3 0 180 4 # offset V0=0.223141
+######################
+
charge 80L -0.222 #"Alkane CH3- (LOPLS)" "CT_CH3" 3.50 0.0660
charge 81L -0.148 #"Alkane -CH2- (LOPLS)" "CT_CH2" 3.50 0.0660
+charge 81LL 0.19
charge 85LCH3 0.074 #"Alkane H-C CH3 (LOPLS)" "HC_CH3" 2.50 0.0300
charge 85LCH2 0.074 #"Alkane H-C CH2 (LOPLS)" "HC_CH2" 2.50 0.0263
charge 87L -0.160 #"Alkene RH-C= (LOPLS)" "CM_CH" 3.55 0.0760
charge 89L 0.160 #"Alkene H-C= (LOPLS)" "HC_CH" 2.42 0.0300
charge 86L 0.0000
charge 88L -0.2300
+charge 96L -0.683
+charge 97L 0.418
+charge 111L -0.7
+charge 112L 0.435
+charge 113L -0.73
+charge 114L 0.465
+charge 118L 0.06
charge 169L 0.0050
charge 266L -0.0700
charge 267L 0.0800
@@ -79,9 +139,15 @@ charge 324L -0.0600
charge 325L 0.1000
charge 340L 0.1800
charge 342L 0.1200
+charge 406L 0.75
+charge 407L -0.55
+charge 408L -0.45
charge 458L -0.0300
charge 459L 0.0850
charge 649L -0.3440
+charge 718L 0.06
+charge 718LL 0.03
charge 900L -0.2500
charge 901L -0.1000
charge 902L 0.0500
+
diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipid+chol.lt b/tools/moltemplate/moltemplate/force_fields/sdk.lt
similarity index 98%
rename from tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipid+chol.lt
rename to tools/moltemplate/moltemplate/force_fields/sdk.lt
index f610085113381d4e5703f11fb3639e30f93b5a95..8207614282898596cf7be0cf0637c6b9824e00ff 100644
--- a/tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipid+chol.lt
+++ b/tools/moltemplate/moltemplate/force_fields/sdk.lt
@@ -1,11 +1,21 @@
# Autogenerated by EMC 2 LT tool v0.2 on 2017-06-29
#
-# ./emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=SDK_lipid+chol --units
+# cd sdk/
+# emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=sdk --units
+# mv -f sdk.lt ../
+#
+# This file contains force field parameters for lipids and cholesterol from:
+# Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010
+# MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015
+# For details see the "README.txt" file (located in "force_fields/sdk/")
#
# Adapted from EMC by Pieter J. in 't Veld
# Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014
+# "emcprm2lt.py" was written by David Stelter.
+
SDK {
+
write_once("Data Masses") {
@atom:CM 42.080400 # CM
@atom:CMD2 26.037800 # CMD2
@@ -420,4 +430,6 @@ SDK {
pair_style hybrid lj/sdk/coul/long 9.000000 12.000000
special_bonds lj/coul 0.0 0.0 0.0
} # end init
+
} # SDK
+
diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/README.txt b/tools/moltemplate/moltemplate/force_fields/sdk/README.txt
deleted file mode 100644
index 6ca9e8f98ff3177c34239da0c92ae972d7c33942..0000000000000000000000000000000000000000
--- a/tools/moltemplate/moltemplate/force_fields/sdk/README.txt
+++ /dev/null
@@ -1,63 +0,0 @@
-README!
-
-v0.2
-
-This is only part of the SDK force field and is to be used for lipids only. Only parameters from:
-
-Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010
-http://dx.doi.org/10.1021/jp9107206
-
-are used.
-
-NOTE: We extracted the parameters from that publication from the files
-distributed with the "EMC" tool. If you use these files, please also cite:
-P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358.
-
-
-This works for any topology built using the following types:
-
-Name Structure Charge
-NC -CH2CH2-N-(CH3)3 +1
-NH -CH2CH2-NH3 +1
-PH -PO4- -1
-PHE -PO4- (PE lipid) -1
-GL -CH2CH-CH2-
-EST1 -CH2CO2-
-EST2 -H2CO2-
-CMD2 -HC=CH- (cis)
-CM -CH2CH2CH2-
-CT CH3CH2CH2-
-CT2 CH3CH2-
-W (H2O)3
-
-This coarse-grainng allows for design of a wide variety of lipids.
-
-NEW! in v0.2:
- SDK Cholesterol model has been added! Using parameters from:
-
-MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015
-http://dx.doi.org/10.1063/1.4937153
-
-are used. The following types are defined specifically for cholesterol:
-
-Name Structure Location
-C2T -CH-(CH3)2 Tail
-CM2 -CH2-CH2- Tail
-CM2R -CH2-CH2- Ring A
-CMDB -CH2-C=CH- Ring A/B
-CMB -CH2-CH-CH- Ring B/C
-CMR -CH-CH2-CH2- Ring B/C
-CMR5 -CH2-CH2-CH- Ring D
-CTB -CH2-CH-CH3- Tail
-CTBA -C-CH3 Ring A/B
-CTBB -C-CH3 Ring C/D
-OAB -CH-OH Ring A
-
-See the provided reference for details on the CG cholesterol topology.
-A 5-10 timestep is used when using cholesterol.
-
-Several limiations, due to missing parameters:
--use of cholesterol with type "NH" is not possible.
--use of cholesterol with type "PHE" is not possible.
-
----
diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..eb2eed836df35e9a1ce729dbc14e83e2a474b0cd
--- /dev/null
+++ b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt
@@ -0,0 +1,84 @@
+The files in this directory are used to create the "sdk.lt" file
+(containing SDK force field parameters for moltemplate).
+These .PRM files are distributed with "EMC" written by Pieter J. in 't Veld.
+
+Conversion from EMC (.PRM) format to moltemplate (.LT) format was
+done using the "emcprm2lt.py" script written by David Stelter.
+Here is an example how to use the emcprm2lt.py script:
+
+emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=SDK_lipid+chol --units
+
+This will generate a file named "sdk.lt" which (in this example)
+only includes the force field parameters for lipids and cholestrol.
+Later you can define new molecules in moltemplate using:
+
+import "sdk.lt"
+NewMolecule inherits SDK {
+ write("Data Atoms") {...atom coordinates and types go here...}
+ write("Data Bond List") {...list of bonds goes here...}
+}
+
+This is only part of the SDK force field and is to be used for lipids
+and cholesterol only. Lipid parameters were taken from:
+
+Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010
+http://dx.doi.org/10.1021/jp9107206
+
+Cholesterol parameters were taken from:
+MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015
+http://dx.doi.org/10.1063/1.4937153
+
+You can define lipids with any topology built using the following types:
+
+Name Structure Charge
+NC -CH2CH2-N-(CH3)3 +1
+NH -CH2CH2-NH3 +1
+PH -PO4- -1
+PHE -PO4- (PE lipid) -1
+GL -CH2CH-CH2-
+EST1 -CH2CO2-
+EST2 -H2CO2-
+CMD2 -HC=CH- (cis)
+CM -CH2CH2CH2-
+CT CH3CH2CH2-
+CT2 CH3CH2-
+W (H2O)3
+
+This coarse-grainng allows for design of a wide variety of lipids.
+
+The following types are defined specifically for cholesterol:
+
+Name Structure Location
+C2T -CH-(CH3)2 Tail
+CM2 -CH2-CH2- Tail
+CM2R -CH2-CH2- Ring A
+CMDB -CH2-C=CH- Ring A/B
+CMB -CH2-CH-CH- Ring B/C
+CMR -CH-CH2-CH2- Ring B/C
+CMR5 -CH2-CH2-CH- Ring D
+CTB -CH2-CH-CH3- Tail
+CTBA -C-CH3 Ring A/B
+CTBB -C-CH3 Ring C/D
+OAB -CH-OH Ring A
+
+See the provided reference for details on the CG cholesterol topology.
+A 5.0-10.0 timestep is used when using cholesterol.
+
+Several limiations, due to missing parameters:
+-use of cholesterol with type "NH" is not possible.
+-use of cholesterol with type "PHE" is not possible.
+
+---- Credits: ----
+
+emcprm2lt.py was written by David Stelter
+EMC was written by Pieter J. in 't Veld
+SDK was created by Shinoda, DeVane, Klein, J.Phys.Chem.B, Vol. 114, No. 20, 2010
+
+---- additional citation request ----
+
+Since we borrowed force field parameters from files distributed with EMC,
+if you use files generated by "emcprm2lt.py", please also cite the EMC paper:
+P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358
+
+
+
diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipidONLY.lt b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt
similarity index 100%
rename from tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipidONLY.lt
rename to tools/moltemplate/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt
diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/sdk_cholesterol.prm b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm
similarity index 100%
rename from tools/moltemplate/moltemplate/force_fields/sdk/sdk_cholesterol.prm
rename to tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm
diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/sdk_lipids.prm b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm
similarity index 100%
rename from tools/moltemplate/moltemplate/force_fields/sdk/sdk_lipids.prm
rename to tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm
diff --git a/tools/moltemplate/moltemplate/genpoly_lt.py b/tools/moltemplate/moltemplate/genpoly_lt.py
index 2c4014e5dbd851d08000de79323c06c81de17aa5..9d8ec846081eb21600ef2afea222314a21f7548a 100755
--- a/tools/moltemplate/moltemplate/genpoly_lt.py
+++ b/tools/moltemplate/moltemplate/genpoly_lt.py
@@ -256,7 +256,7 @@ class GPSettings(object):
if i + 1 >= len(argv):
raise InputError('Error: ' + argv[i] + ' flag should be followed ' +
'by 3 numbers separated by commas (no spaces)\n')
- self.direction_orig = map(float, argv[i + 1].split(','))
+ self.direction_orig = list(map(float, argv[i + 1].split(',')))
del(argv[i:i + 2])
elif argv[i].lower() == '-circular':
if i + 1 >= len(argv):
@@ -294,7 +294,7 @@ class GPSettings(object):
if i + 1 >= len(argv):
raise InputError('Error: ' + argv[i] + ' flag should be followed ' +
'by 3 numbers separated by commas (no spaces)\n')
- self.box_padding = map(float, argv[i + 1].split(','))
+ self.box_padding = list(map(float, argv[i + 1].split(',')))
if len(self.box_padding) == 1:
self.box_padding = self.box_padding * 3
del(argv[i:i + 2])
@@ -340,7 +340,7 @@ class WrapPeriodic(object):
@classmethod
def Wrap(obj, i, N):
- if i / N != 0:
+ if i // N != 0:
obj.bounds_err = True
return i % N
@@ -384,7 +384,7 @@ class GenPoly(object):
for i in range(0, len(lines)):
tokens = lines[i].strip().split()
if (len(tokens) == 3):
- coords.append(map(float, tokens))
+ coords.append(list(map(float, tokens)))
self.N = len(coords)
if self.N < 2:
diff --git a/tools/moltemplate/moltemplate/ltemplify.py b/tools/moltemplate/moltemplate/ltemplify.py
index 753d9b3ad0f0cc30438fb3d1405f3be04923dc90..2fa20b0d051fecc2d78cf505647944d3128b9b6c 100755
--- a/tools/moltemplate/moltemplate/ltemplify.py
+++ b/tools/moltemplate/moltemplate/ltemplify.py
@@ -2,7 +2,6 @@
# -*- coding: utf-8 -*-
# Author: Andrew Jewett (jewett.aij at g mail)
-# http://www.chem.ucsb.edu/~sheagroup
# License: 3-clause BSD License (See LICENSE.TXT)
# Copyright (c) 2012, Regents of the University of California
# All rights reserved.
@@ -31,14 +30,14 @@ import sys
try:
from .ttree_lex import *
from .lttree_styles import *
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from ttree_lex import *
from lttree_styles import *
g_program_name = __file__.split('/')[-1] # = 'ltemplify.py'
-g_version_str = '0.53.1'
-g_date_str = '2017-6-08'
+g_version_str = '0.54.0'
+g_date_str = '2017-10-03'
def Intify(s):
if s.isdigit():
@@ -1279,7 +1278,7 @@ def main():
atomtype_i_str = tokens[0]
if '*' in atomtype_i_str:
raise InputError('PROBLEM near or before ' + ErrorLeader(infile, lineno) + '\n'
- ' As of 2015-8, moltemplate forbids use of the "\*\" wildcard\n'
+ ' As of 2017-10, moltemplate forbids use of the "\*\" wildcard\n'
' character in the \"Pair Coeffs\" section.\n')
else:
i = int(atomtype_i_str)
@@ -1308,7 +1307,7 @@ def main():
atomtype_j_str = tokens[1]
if (('*' in atomtype_i_str) or ('*' in atomtype_j_str)):
raise InputError('PROBLEM near or before ' + ErrorLeader(infile, lineno) + '\n'
- ' As of 2015-8, moltemplate forbids use of the "\*\" wildcard\n'
+ ' As of 2017-10, moltemplate forbids use of the "\*\" wildcard\n'
' character in the \"PairIJ Coeffs\" section.\n')
else:
i = int(atomtype_i_str)
@@ -1828,8 +1827,11 @@ def main():
else:
i_a = i_b = Intify(atomtype_i_str)
+ assert((type(i_a) is int) and (type(i_b) is int))
+
i_a_final = None
i_b_final = None
+
for i in range(i_a, i_b + 1):
if ((i in needed_atomtypes) or (min_sel_atomtype <= i)):
i_a_final = i
@@ -2615,7 +2617,7 @@ def main():
# ' --groups-- Attempting to parse \"group\" commands.\n'
# ' This may cause '+g_program_name+' to crash.\n'
# ' If so, comment out all group commands in your input script(s), and\n'
- # ' try again. (And please report the error. -Andrew 2014-10-30)\n')
+ # ' try again. (And please report the error. -Andrew 2017-10)\n')
i_line = 0
groups_needed = set(['all'])
@@ -2885,9 +2887,9 @@ def main():
for i in range(atomids_lo, atomids_hi+1):
if i in needed_atomids:
l_new_set_commands.append((' ' * indent) +
- tokens[0:2].join(' ')+' '+
+ ' '.join(tokens[0:2])+' '+
str(i) + ' ' +
- tokens[3:].join(' '))
+ ' '.join(tokens[3:]))
elif tokens[1] == 'mol':
pattern = tokens[2].split('*')
if pattern[0] == '':
@@ -2903,9 +2905,9 @@ def main():
molids_hi = min(int(pattern[1]), max_needed_molid)
for i in range(molids_lo, molids_hi+1):
if i in needed_molids:
- l_new_set_commands.append(tokens[0:2].join(' ')+' '+
+ l_new_set_commands.append(' '.join(tokens[0:2])+' '+
str(i) + ' ' +
- tokens[3:].join(' '))
+ ' '.join(tokens[3:]))
elif tokens[0] == 'group':
group_name = tokens[2]
if group_name in groups_needed:
@@ -3480,7 +3482,7 @@ def main():
# sys.stderr.write('######################################################\n'
# 'WARNING: One or more \"group\" commands appear to refer to relevant atoms.\n'
# ' Please check to make sure that the group(s) generated by\n'
- # ' '+g_program_name+' contain the correct atoms. (-Andrew 2014-10-30)\n'
+ # ' '+g_program_name+' contain the correct atoms. (-Andrew 2017-10)\n'
# '######################################################\n')
assert(non_empty_output)
@@ -3575,7 +3577,7 @@ def main():
' Please look over the resulting LT file and check for errors.\n'
' Convert any remaining atom, bond, angle, dihedral, or improper id\n'
' or type numbers to the corresponding $ or @-style counter variables.\n'
- ' Feel free to report any bugs you find. (-Andrew Jewett 2015-8-02)\n')
+ ' Feel free to report any bugs you find. (-Andrew Jewett 2017-10)\n')
except (ValueError, InputError) as err:
diff --git a/tools/moltemplate/moltemplate/lttree.py b/tools/moltemplate/moltemplate/lttree.py
index 168a60ecc33c6881bf4fa19955e094391c5fdfc3..9d5ee07ac2f969b1eef65c0fb6eeca00d216e475 100755
--- a/tools/moltemplate/moltemplate/lttree.py
+++ b/tools/moltemplate/moltemplate/lttree.py
@@ -1,6 +1,7 @@
#!/usr/bin/env python
# Author: Andrew Jewett (jewett.aij at g mail)
+# http://www.moltemplate.org
# http://www.chem.ucsb.edu/~sheagroup
# License: 3-clause BSD License (See LICENSE.TXT)
# Copyright (c) 2011, Regents of the University of California
@@ -28,8 +29,8 @@ Additional LAMMPS-specific features may be added in the future.
"""
g_program_name = __file__.split('/')[-1] # ='lttree.py'
-g_date_str = '2017-4-11'
-g_version_str = '0.76.0'
+g_date_str = '2018-3-15'
+g_version_str = '0.77.0'
import sys
@@ -45,10 +46,22 @@ try:
from .ttree_lex import InputError, TextBlock, DeleteLinesWithBadVars, \
TemplateLexer
from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid, \
- ColNames2Coords, ColNames2Vects, data_atoms, data_masses
+ ColNames2Coords, ColNames2Vects, \
+ data_atoms, data_prefix, data_masses, \
+ data_velocities, data_ellipsoids, data_triangles, data_lines, \
+ data_pair_coeffs, data_bond_coeffs, data_angle_coeffs, \
+ data_dihedral_coeffs, data_improper_coeffs, data_bondbond_coeffs, \
+ data_bondangle_coeffs, data_middlebondtorsion_coeffs, \
+ data_endbondtorsion_coeffs, data_angletorsion_coeffs, \
+ data_angleangletorsion_coeffs, data_bondbond13_coeffs, \
+ data_angleangle_coeffs, data_bonds_by_type, data_angles_by_type, \
+ data_dihedrals_by_type, data_impropers_by_type, \
+ data_bonds, data_bond_list, data_angles, data_dihedrals, data_impropers, \
+ data_boundary, data_pbc, data_prefix_no_space, in_init, in_settings, \
+ in_prefix
from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \
LinTransform
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from ttree import *
from ttree_lex import *
@@ -332,6 +345,60 @@ def TransformAtomText(text, matrix, settings):
return '\n'.join(lines)
+
+def TransformEllipsoidText(text, matrix, settings):
+ """ Apply the transformation matrix to the quaternions represented
+ by the last four numbers on each line.
+ The \"matrix\" stores the aggregate sum of combined transformations
+ to be applied and the rotational part of this matrix
+ must be converted to a quaternion.
+
+ """
+
+ #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n')
+
+ lines = text.split('\n')
+
+ for i in range(0, len(lines)):
+ line_orig = lines[i]
+ ic = line_orig.find('#')
+ if ic != -1:
+ line = line_orig[:ic]
+ comment = ' ' + line_orig[ic:].rstrip('\n')
+ else:
+ line = line_orig.rstrip('\n')
+ comment = ''
+
+ columns = line.split()
+
+ if len(columns) != 0:
+ if len(columns) != 8:
+ raise InputError('Error (lttree.py): Expected 7 numbers'
+ + ' instead of '
+ + str(len(columns))
+ + '\nline:\n'
+ + line
+ + ' in each line of the ellipsoids\" section.\n"')
+ q_orig = [float(columns[-4]),
+ float(columns[-3]),
+ float(columns[-2]),
+ float(columns[-1])]
+
+ qRot = [0.0, 0.0, 0.0, 0.0]
+ Matrix2Quaternion(matrix, qRot)
+
+ q_new = [0.0, 0.0, 0.0, 0.0]
+ MultQuat(q_new, qRot, q_orig)
+
+ columns[-4] = str(q_new[0])
+ columns[-3] = str(q_new[1])
+ columns[-2] = str(q_new[2])
+ columns[-1] = str(q_new[3])
+ lines[i] = ' '.join(columns) + comment
+ return '\n'.join(lines)
+
+
+
def CalcCM(text_Atoms,
text_Masses=None,
settings=None):
@@ -487,8 +554,8 @@ def _ExecCommands(command_list,
transform_block += '.' + transform
transform = transform.split('(')[0]
if ((transform == 'movecm') or
- (transform == 'rotcm') or
- (transform == 'scalecm')):
+ (transform == 'rotcm') or
+ (transform == 'scalecm')):
break
transform_blocks.append(transform_block)
@@ -553,6 +620,8 @@ def _ExecCommands(command_list,
# before passing them on to the caller.
if command.filename == data_atoms:
text = TransformAtomText(text, matrix_stack.M, settings)
+ if command.filename == data_ellipsoids:
+ text = TransformEllipsoidText(text, matrix_stack.M, settings)
files_content[command.filename].append(text)
@@ -599,6 +668,9 @@ def _ExecCommands(command_list,
files_content[data_atoms] = \
TransformAtomText(files_content[data_atoms],
matrix_stack.M, settings)
+ files_content[data_ellipsoids] = \
+ TransformEllipsoidText(files_content[data_ellipsoids],
+ matrix_stack.M, settings)
for ppcommand in postprocessing_commands:
matrix_stack.Pop(which_stack=command.context_node)
diff --git a/tools/moltemplate/moltemplate/lttree_check.py b/tools/moltemplate/moltemplate/lttree_check.py
index 10daa89be2ec3164a798aab5c71cde148c16a764..5fb5b6f6ce1cea98539798283dd4daed864c18bf 100755
--- a/tools/moltemplate/moltemplate/lttree_check.py
+++ b/tools/moltemplate/moltemplate/lttree_check.py
@@ -1,6 +1,7 @@
#!/usr/bin/env python
# Author: Andrew Jewett (jewett.aij at g mail)
+# http://www.moltemplate.org
# http://www.chem.ucsb.edu/~sheagroup
# License: 3-clause BSD License (See LICENSE.TXT)
# Copyright (c) 2011, Regents of the University of California
@@ -45,7 +46,7 @@ the files generated by lttree.py or moltemplate.sh.
import sys
try:
- from .ttree_lex import RemoveOuterQuotes, HasWildCard, InputError, \
+ from .ttree_lex import RemoveOuterQuotes, HasWildcard, InputError, \
ErrorLeader, TextBlock, VarRef, TemplateLexer, \
ExtractCatName, TableFromTemplate
from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \
@@ -68,7 +69,7 @@ try:
from .lttree import LttreeSettings, LttreeParseArgs
from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \
LinTransform
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from ttree_lex import *
from ttree import *
@@ -80,7 +81,7 @@ except (SystemError, ValueError):
try:
from .ttree import StaticObj, WriteFileCommand, DescrToCatLeafPtkns, \
AssignStaticVarPtrs, FindReplacementVarPairs, ReplaceVars
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from ttree import *
from lttree import *
@@ -93,8 +94,8 @@ if sys.version < '2.6':
g_program_name = __file__.split('/')[-1] # = 'lttree_check.py'
-g_version_str = '0.78.0'
-g_date_str = '2017-4-11'
+g_version_str = '0.80.1'
+g_date_str = '2017-10-01'
# g_no_check_msg = \
@@ -904,6 +905,7 @@ def CheckSyntaxCheap(lex):
def CheckSyntaxStatic(context_node,
root_node,
atom_column_names,
+ allow_wildcards,
data_pair_coeffs_defined,
data_bond_coeffs_defined,
data_angle_coeffs_defined,
@@ -936,6 +938,7 @@ def CheckSyntaxStatic(context_node,
elif (filename.find(in_prefix) == 0): # if filename begins with "In "
CheckInFileSyntax(command.tmpl_list,
root_node,
+ allow_wildcards,
in_pair_coeffs_defined,
in_bond_coeffs_defined,
in_angle_coeffs_defined,
@@ -1337,15 +1340,18 @@ def CheckSyntaxStatic(context_node,
elif (isinstance(entry, VarRef) and
('*' in entry.descr_str)):
compound_wildcard = True
- if compound_wildcard:
+ if compound_wildcard and (not allow_wildcards):
raise InputError('--- Paranoid checking: ---\n'
' Possible error near ' +
ErrorLeader(entry.srcloc.infile,
entry.srcloc.lineno) + '\n'
'The wildcard symbol, \"*\", is not recommended within \"' + filename + '\".\n'
'It is safer to specify the parameters for each type explicitly.\n'
- 'You CAN use \"*\" wildcards, but you must disable syntax checking. To get\n'
- 'past this error message, run moltemplate.sh using the \"-nocheck\" option.\n')
+ 'To get past this error message, run moltemplate.sh with the \"-allow-wildcards\"\n'
+ 'argument. If not all of the @atom,@bond,@angle,@dihedral,@improper types are\n'
+ 'included in the a*b range of values, then MAKE SURE that these types are\n'
+ 'assigned to connsecutively increasing integer values by first defining them in\n'
+ 'that order, or if that fails, by using the \"-a\" to assign the values manually\n')
if filename == 'Data Bond Coeffs':
# Commenting the next line out. We did this already:
@@ -1641,6 +1647,7 @@ def CheckSyntaxStatic(context_node,
CheckSyntaxStatic(child,
root_node,
atom_column_names,
+ allow_wildcards,
data_pair_coeffs_defined,
data_bond_coeffs_defined,
data_angle_coeffs_defined,
@@ -1656,6 +1663,7 @@ def CheckSyntaxStatic(context_node,
def CheckInFileSyntax(tmpl_list,
root_node,
+ allow_wildcards,
pair_coeffs_defined,
bond_coeffs_defined,
angle_coeffs_defined,
@@ -1700,7 +1708,7 @@ def CheckInFileSyntax(tmpl_list,
elif (isinstance(entry, VarRef) and
('*' in entry.descr_str)):
compound_wildcard = True
- if compound_wildcard:
+ if compound_wildcard and (not allow_wildcards):
raise InputError('---- Paranoid checking: ---\n'
' Possible error near ' +
ErrorLeader(entry.srcloc.infile,
@@ -1708,8 +1716,11 @@ def CheckInFileSyntax(tmpl_list,
'The wildcard symbol, \"*\", is not recommended within a \"' +
table[i][0].text + '\".\n'
'command. It is safer to specify the parameters for each bond type explicitly.\n'
- 'You CAN use \"*\" wildcards, but you must disable syntax checking. To get\n'
- 'past this error message, run moltemplate.sh using the \"-nocheck\" option.\n')
+ 'To get past this error message, run moltemplate.sh with the \"-allow-wildcards\"\n'
+ 'argument. If not all of the @bond,@angle,@dihedral,@improper types are included\n'
+ 'in the range, then MAKE SURE these @bond,@angle,@dihedral,@improper types are\n'
+ 'assigned to connsecutively increasing integer values by first defining them in\n'
+ 'that order, or if that fails, by using the \"-a\" to assign the values manually\n')
if ((isinstance(table[i][0], TextBlock)) and
((table[i][0].text.lower() == 'bondcoeff') or
@@ -1857,9 +1868,9 @@ def CheckInFileSyntax(tmpl_list,
if len(table[i]) > 2: # if not, deal with error later
if ((isinstance(table[i][1], TextBlock) and
- (table[i][1].text == '*')) and
- (isinstance(table[i][1], TextBlock) and
- (table[i][1].text == '*'))):
+ (table[i][1].text == '*')) and #'* *' <--BUG?
+ (isinstance(table[i][1], TextBlock) and # <--BUG?
+ (table[i][1].text == '*'))): # <--BUG?
pair_coeffs_defined.add(('*', '*'))
else:
compound_wildcard = False
@@ -1889,21 +1900,24 @@ def CheckInFileSyntax(tmpl_list,
('*' in entry.descr_str)):
compound_wildcard = True
- if compound_wildcard:
+ if compound_wildcard and (not allow_wildcards):
raise InputError('---- Paranoid checking: ---\n'
' Possible error near ' +
ErrorLeader(entry.srcloc.infile,
entry.srcloc.lineno) + '\n'
'The wildcard symbol, \"*\", is not recommended within a \"pair_coeff\" command.\n'
'It is safer to specify the parameters for each bond type explicitly.\n'
- 'You CAN use \"*\" wildcards, but you must disable syntax checking. To get\n'
- 'past this error message, run moltemplate.sh using the \"-nocheck\" option.\n')
+ 'To get past this error message, run moltemplate.sh with the \"-allow-wildcards\"\n'
+ 'argument. If not all of the @atom types are included in the range, then\n'
+ 'MAKE SURE the relevant @atom types in the * range are assigned to\n'
+ 'connsecutively increasing integer values by first defining them in that\n'
+ 'order, or if that fails, by using the \"-a\" to assign the values manually.\n')
if ((len(table[i]) > 2) and
- (isinstance(table[i][1], TextBlock) and
- (table[i][1].text == '*')) and
- (isinstance(table[i][2], TextBlock) and
- (table[i][2].text == '*'))):
+ ((isinstance(table[i][1], TextBlock) and
+ (table[i][1].text == '*')) or
+ (isinstance(table[i][2], TextBlock) and
+ (table[i][2].text == '*')))):
pass # we dealt with this case earlier
elif (not ((len(table[i]) > 2) and
@@ -1941,7 +1955,21 @@ def LttreeCheckParseArgs(argv, settings, main=False, show_warnings=True):
if len(argv) == 1:
raise InputError('Error: This program requires at least one argument\n'
' the name of a file containing ttree template commands\n')
- elif len(argv) == 2:
+ settings.allow_wildcards = True
+ i = 1
+ while i < len(argv):
+ if argv[i].lower() in ('-allow-wildcards', '-allowwildcards'):
+ settings.allow_wildcards = True
+ del argv[i:i+1]
+ elif argv[i].lower() in ('-forbid-wildcards', '-forbidwildcards'):
+ settings.allow_wildcards = False
+ del argv[i:i+1]
+ else:
+ i += 1
+ #(perhaps later I'll add some additional argumets)
+
+ # The only argument left should be the system.lt file we want to read:
+ if len(argv) == 2:
try:
# Parse text from the file named argv[1]
settings.lex.infile = argv[1]
@@ -1951,8 +1979,6 @@ def LttreeCheckParseArgs(argv, settings, main=False, show_warnings=True):
' \"' + argv[1] + '\"\n'
' for reading.\n')
sys.exit(1)
- del(argv[1:2])
-
else:
# if there are more than 2 remaining arguments,
problem_args = ['\"' + arg + '\"' for arg in argv[1:]]
@@ -2045,6 +2071,7 @@ def main():
CheckSyntaxStatic(static_tree_root,
static_tree_root,
settings.column_names,
+ settings.allow_wildcards,
data_pair_coeffs_defined,
data_bond_coeffs_defined,
data_angle_coeffs_defined,
@@ -2060,6 +2087,7 @@ def main():
CheckSyntaxStatic(static_tree_root,
static_tree_root,
settings.column_names,
+ settings.allow_wildcards,
data_pair_coeffs_defined,
data_bond_coeffs_defined,
data_angle_coeffs_defined,
@@ -2089,12 +2117,20 @@ def main():
else:
bond_coeffs_defined = in_bond_coeffs_defined
+ bond_types_have_wildcards = False
bond_bindings = static_tree_root.categories['bond'].bindings
for nd, bond_binding in bond_bindings.items():
if not nd.IsDeleted():
+ has_wildcard = HasWildcard(bond_binding.full_name)
+ if has_wildcard:
+ bond_types_have_wildcards = True
+ for nd, bond_binding in bond_bindings.items():
+ if not nd.IsDeleted():
+ #has_wildcard = HasWildcard(bond_binding.full_name)
if ((not (bond_binding in bond_coeffs_defined)) and
- (not HasWildCard(bond_binding.full_name)) and
- (not ('*' in bond_coeffs_defined))):
+ #(not has_wildcard) and
+ (not bond_types_have_wildcards) and
+ (not ('*' in bond_coeffs_defined))):
raise InputError('---------------------------------------------------------------------\n' +
' Syntax error: Missing bond coeff.\n\n' +
' No coeffs for the \"' + bond_binding.full_name + '\" bond type have been\n' +
@@ -2108,7 +2144,7 @@ def main():
if 'angle' in static_tree_root.categories:
if ((len(data_angle_coeffs_defined) > 0) and
- (len(in_angle_coeffs_defined) > 0)):
+ (len(in_angle_coeffs_defined) > 0)):
raise InputError('---------------------------------------------------------------------\n' +
' Syntax error: You can EITHER use \"angle_coeff\" commands\n' +
' OR you can have a \"Data Angle Coeffs\" section.\n' +
@@ -2122,12 +2158,20 @@ def main():
else:
angle_coeffs_defined = in_angle_coeffs_defined
+ angle_types_have_wildcards = False
angle_bindings = static_tree_root.categories['angle'].bindings
for nd, angle_binding in angle_bindings.items():
if not nd.IsDeleted():
+ has_wildcard = HasWildcard(angle_binding.full_name)
+ if has_wildcard:
+ angle_types_have_wildcards = True
+ for nd, angle_binding in angle_bindings.items():
+ if not nd.IsDeleted():
+ #has_wildcard = HasWildcard(angle_binding.full_name)
if ((not (angle_binding in angle_coeffs_defined)) and
- #(not HasWildCard(angle_binding.full_name)) and
- (not ('*' in angle_coeffs_defined))):
+ #(not has_wildcard)) and
+ (not angle_types_have_wildcards) and
+ (not ('*' in angle_coeffs_defined))):
raise InputError('---------------------------------------------------------------------\n' +
' Syntax error: Missing angle coeff.\n\n' +
' No coeffs for the \"' + angle_binding.full_name + '\" angle type have been\n' +
@@ -2142,7 +2186,7 @@ def main():
#sys.stderr.write('dihedral_bindings = '+str(dihedral_bindings)+'\n')
if ((len(data_dihedral_coeffs_defined) > 0) and
- (len(in_dihedral_coeffs_defined) > 0)):
+ (len(in_dihedral_coeffs_defined) > 0)):
raise InputError('---------------------------------------------------------------------\n' +
' Syntax error: You can EITHER use \"dihedral_coeff\" commands\n' +
' OR you can have a \"Data Dihedral Coeffs\" section.\n' +
@@ -2156,13 +2200,21 @@ def main():
else:
dihedral_coeffs_defined = in_dihedral_coeffs_defined
+ dihedral_types_have_wildcards = False
dihedral_bindings = static_tree_root.categories[
'dihedral'].bindings
for nd, dihedral_binding in dihedral_bindings.items():
if not nd.IsDeleted():
+ has_wildcard = HasWildcard(dihedral_binding.full_name)
+ if has_wildcard:
+ dihedral_types_have_wildcards = True
+ for nd, dihedral_binding in dihedral_bindings.items():
+ if not nd.IsDeleted():
+ #has_wildcard = HasWildcard(dihedral_binding.full_name)
if ((not (dihedral_binding in dihedral_coeffs_defined)) and
- #(not HasWildCard(dihedral_binding.full_name)) and
- (not ('*' in dihedral_coeffs_defined))):
+ #(not has_wildcard) and
+ (not dihedral_types_have_wildcards) and
+ (not ('*' in dihedral_coeffs_defined))):
raise InputError('---------------------------------------------------------------------\n' +
' Syntax error: Missing dihedral coeff.\n\n' +
' No coeffs for the \"' + dihedral_binding.full_name + '\" dihedral type have been\n' +
@@ -2190,13 +2242,21 @@ def main():
else:
improper_coeffs_defined = in_improper_coeffs_defined
+ improper_types_have_wildcards = False
improper_bindings = static_tree_root.categories[
'improper'].bindings
for nd, improper_binding in improper_bindings.items():
if not nd.IsDeleted():
+ has_wildcard = HasWildcard(improper_binding.full_name)
+ if has_wildcard:
+ improper_types_have_wildcards = True
+ for nd, improper_binding in improper_bindings.items():
+ if not nd.IsDeleted():
+ #has_wildcard = HasWildcard(improper_binding.full_name)
if ((not (improper_binding in improper_coeffs_defined)) and
- #(not HasWildCard(improper_binding.full_name)) and
- (not ('*' in improper_coeffs_defined))):
+ #(not has_wildcard) and
+ (not improper_types_have_wildcards) and
+ (not ('*' in improper_coeffs_defined))):
raise InputError('---------------------------------------------------------------------\n' +
' Syntax error: Missing improper coeff.\n\n' +
' No coeffs for the \"' + improper_binding.full_name + '\" improper type have been\n' +
@@ -2210,7 +2270,7 @@ def main():
if 'atom' in static_tree_root.categories:
if ((len(data_pair_coeffs_defined) > 0) and
- (len(in_pair_coeffs_defined) > 0)):
+ (len(in_pair_coeffs_defined) > 0)):
raise InputError('---------------------------------------------------------------------\n' +
' Syntax error: You can EITHER use \"pair_coeff\" commands\n' +
' OR you can have a \"Data Pair Coeffs\" section.\n' +
@@ -2225,13 +2285,21 @@ def main():
else:
pair_coeffs_defined = in_pair_coeffs_defined
+ atom_types_have_wildcards = False
atom_bindings = static_tree_root.categories['atom'].bindings
for nd, atom_binding in atom_bindings.items():
if not nd.IsDeleted():
+ has_wildcard = HasWildcard(atom_binding.full_name)
+ if has_wildcard:
+ atom_types_have_wildcards = True
+ for nd, atom_binding in atom_bindings.items():
+ if not nd.IsDeleted():
+ #has_wildcard = HasWildcard(atom_binding.full_name)
if ((not ((atom_binding, atom_binding)
in
pair_coeffs_defined)) and
- (not HasWildCard(atom_binding.full_name)) and
+ #(not has_wildcard) and
+ (not atom_types_have_wildcards) and
(not (('*', '*') in pair_coeffs_defined)) and
(not (atom_binding.nptr.cat_name,
atom_binding.nptr.cat_node,
diff --git a/tools/moltemplate/moltemplate/lttree_postprocess.py b/tools/moltemplate/moltemplate/lttree_postprocess.py
index 1bb985361f4ea93c08f714f7f801d755bcc70748..41eb8ed85807356a8bc81df1bcfd3c4023a44e40 100755
--- a/tools/moltemplate/moltemplate/lttree_postprocess.py
+++ b/tools/moltemplate/moltemplate/lttree_postprocess.py
@@ -16,14 +16,14 @@ import sys
try:
from .lttree_styles import *
from .ttree_lex import ExtractCatName
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from lttree_styles import *
from ttree_lex import ExtractCatName
g_program_name = __file__.split('/')[-1] # = 'lttree_postprocess.py'
-g_version_str = '0.5.0'
-g_date_str = '2016-12-21'
+g_version_str = '0.5.1'
+g_date_str = '2017-8-23'
def main():
atom_style = 'full'
diff --git a/tools/moltemplate/moltemplate/lttree_styles.py b/tools/moltemplate/moltemplate/lttree_styles.py
index adeb1de749652ff9909a015d119a2858945593e3..5691aaddf6438a14e7a3f51fed566307c3078ced 100644
--- a/tools/moltemplate/moltemplate/lttree_styles.py
+++ b/tools/moltemplate/moltemplate/lttree_styles.py
@@ -2,6 +2,7 @@
# -*- coding: utf-8 -*-
# Author: Andrew Jewett (jewett.aij at g mail)
+# http://www.moltemplate.org
# http://www.chem.ucsb.edu/~sheagroup
# License: 3-clause BSD License (See LICENSE.TXT)
# Copyright (c) 2012, Regents of the University of California
@@ -9,7 +10,7 @@
try:
from .ttree_lex import InputError
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from ttree_lex import InputError
diff --git a/tools/moltemplate/moltemplate/nbody_Angles.py b/tools/moltemplate/moltemplate/nbody_Angles.py
index e6b2fbff1fb4792ec87b5e0830c85e32ea769936..9cc5456b01a5116618e843d812801fd2119d3cb7 100644
--- a/tools/moltemplate/moltemplate/nbody_Angles.py
+++ b/tools/moltemplate/moltemplate/nbody_Angles.py
@@ -1,6 +1,6 @@
try:
from .nbody_graph_search import Ugraph
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from nbody_graph_search import Ugraph
diff --git a/tools/moltemplate/moltemplate/nbody_Bonds.py b/tools/moltemplate/moltemplate/nbody_Bonds.py
index c11c3e60e29b5aa888abe33905038faee8ef7bd7..64c82700b71b81fbbd6213e28405aa3cd9e939df 100644
--- a/tools/moltemplate/moltemplate/nbody_Bonds.py
+++ b/tools/moltemplate/moltemplate/nbody_Bonds.py
@@ -1,6 +1,6 @@
try:
from .nbody_graph_search import Ugraph
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from nbody_graph_search import Ugraph
diff --git a/tools/moltemplate/moltemplate/nbody_Dihedrals.py b/tools/moltemplate/moltemplate/nbody_Dihedrals.py
index 9197db914306744d43abb576685f65215ee7646b..86fbdd34147fdc57d4b83b41760046ef06512a6c 100644
--- a/tools/moltemplate/moltemplate/nbody_Dihedrals.py
+++ b/tools/moltemplate/moltemplate/nbody_Dihedrals.py
@@ -1,6 +1,6 @@
try:
from .nbody_graph_search import Ugraph
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from nbody_graph_search import Ugraph
diff --git a/tools/moltemplate/moltemplate/nbody_Impropers.py b/tools/moltemplate/moltemplate/nbody_Impropers.py
index 6b48d9aa19a533f2a1a28cc7741a14ce0fe5286a..bbb88bd37fb256d3642c3d9400d0758fd6401548 100644
--- a/tools/moltemplate/moltemplate/nbody_Impropers.py
+++ b/tools/moltemplate/moltemplate/nbody_Impropers.py
@@ -1,6 +1,6 @@
try:
from .nbody_graph_search import Ugraph
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from nbody_graph_search import Ugraph
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIflipJK.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIflipJK.py
new file mode 100644
index 0000000000000000000000000000000000000000..d4b7d22b2ea89fe98642e1f35dc29e23e0e792c1
--- /dev/null
+++ b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIflipJK.py
@@ -0,0 +1,61 @@
+try:
+ from ..nbody_graph_search import Ugraph
+except:
+ # not installed as a module
+ from nbody_graph_search import Ugraph
+
+# To find 4-body "improper" interactions,
+# (by default, most of the time), we would use this subgraph:
+# 3
+# * 1st bond connects atoms 0 and 1
+# | => 2nd bond connects atoms 0 and 2
+# _.*._ 3rd bond connects atoms 0 and 3
+# *' 0 `*
+# 1 2
+#
+
+bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
+# (Ugraph atom indices begin at 0, not 1)
+
+
+def canonical_order(match):
+ """
+ When searching for atoms with matching bond patterns GraphMatcher
+ often returns redundant results. We must define a "canonical_order"
+ function which sorts the atoms and bonds in a way which is consistent
+ with the type of N-body interaction being considered.
+ The atoms (and bonds) in a candidate match are rearranged by the
+ canonical_order(). Then the re-ordered list of atom and bond ids is
+ tested against the list of atom/bond ids in the matches-found-so-far,
+ before it is added to the list of interactions found so far.
+ (For example, it does not make sense to define a separate 4-body improper-
+ angle interaction between atoms 0, 1, 2, 3 AND 0, 2, 1, 3.
+ The "improper angle" is often defined as the angle between planes formed
+ by atoms 0,1,2 & 1,2,3. Alternately, it may instead be defined as the
+ angle between the 0,1,2 plane and atom 3. Either way, this angle does
+ not change when swapping the middle pair of atoms (1 and 2)
+ (except for a change of sign, which does not matter since the energy functions
+ used are typically sign invariant. Furthermore, neither of OUTER pair of atoms
+ are the central atom. There are 3!=6 ways of ordering the remaining 3 atoms.)
+ Consequently it does not make sense to define a separate 4-body improper-
+ interaction between atoms 0,1,2,3 AS WELL AS between 0,2,1,3.
+ So we sort the atoms and bonds so that the first atom has a always has
+ a lower atomID than the last atom. (Later we will check to see if we
+ have already defined an interaction between these 4 atoms. If not then
+ we create a new one.)
+
+ """
+ atom0 = match[0][0]
+ atom1 = match[0][1]
+ atom2 = match[0][2]
+ atom3 = match[0][3]
+ # match[1][0:2] contains the ID numbers for the 3 bonds
+ bond0 = match[1][0]
+ bond1 = match[1][1]
+ bond2 = match[1][2]
+ if atom1 <= atom2:
+ #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
+ # But this is the same thing as:
+ return match
+ else:
+ return ((atom0,atom2,atom1,atom3), (bond1, bond0, bond2))
diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJflipIL.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJflipIL.py
new file mode 100644
index 0000000000000000000000000000000000000000..b00a2afda89ffea41e1de6b5ad93a184ac087bd5
--- /dev/null
+++ b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJflipIL.py
@@ -0,0 +1,68 @@
+try:
+ from ..nbody_graph_search import Ugraph
+except:
+ # not installed as a module
+ from nbody_graph_search import Ugraph
+
+# To find 4-body "improper" interactions,
+# (by default, most of the time), we would use this subgraph:
+# 0
+# * 1st bond connects atoms 1 and 0
+# | => 2nd bond connects atoms 1 and 2
+# _.*._ 3rd bond connects atoms 1 and 3
+# *' 1 `*
+# 2 3
+#
+# In OPLS, the central atom is the second atom ("1").
+# This differs from other force-fields.
+# We take this detail into account in the line below:
+
+bond_pattern = Ugraph([(1,0), (1,2), (1,3)])
+
+# As with other force-fields, the improper-angle is the angle between the planes
+# defined by the first three atoms (0,1,2) and last three atoms (1,2,3).
+# (This is implemented in LAMMPS using an improper_style which requires
+# that the atoms in the interaction will be listed in this order: 0,1,2,3.)
+
+def canonical_order(match):
+ """
+ Before defining a new interaction, we must check to see if an
+ interaction between these same 4 atoms has already been created
+ (perhaps listed in a different, but equivalent order).
+ If we don't check for this this, we will create many unnecessary redundant
+ interactions (which can slow down he simulation).
+ To avoid this, I define a "canonical_order" function which sorts the atoms
+ and bonds in a way which is consistent with the symmetry of the interaction
+ being generated... Later the re-ordered list of atom and bond ids will be
+ tested against the list of atom/bond ids in the matches-found-so-far,
+ before it is added to the list of interactions found so far. Note that
+ the energy of an improper interactions is a function of the improper angle.
+ The "improper angle" is often defined as the angle between planes formed
+ by atoms 0,1,2 & 1,2,3. (Alternately, it is sometimes defined as the
+ angle between the 0,1,2 plane and atom 3.)
+ This angle does not change when swapping the OUTER pair of atoms (0 and 3)
+ (except for a change of sign, which does not matter since the energy functions
+ used are typically sign invariant. Furthermore, neither of OUTER pair of atoms
+ are the central atom. There are 3!=6 ways of ordering the remaining 3 atoms.)
+ Consequently it does not make sense to define a separate 4-body improper-
+ interaction between atoms 0,1,2,3 AS WELL AS between 3,1,2,0.
+ So we sort the atoms and bonds so that the first atom has a always has
+ a lower atomID than the last atom. (Later we will check to see if we
+ have already defined an interaction between these 4 atoms. If not then
+ we create a new one.)
+
+ """
+ atom0 = match[0][0]
+ atom1 = match[0][1]
+ atom2 = match[0][2]
+ atom3 = match[0][3]
+ # match[1][0:2] contains the ID numbers for the 3 bonds
+ bond0 = match[1][0]
+ bond1 = match[1][1]
+ bond2 = match[1][2]
+ if atom0 <= atom3:
+ #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
+ # But this is the same thing as:
+ return match
+ else:
+ return ((atom3,atom1,atom2,atom0), (bond2,bond1,bond0))
diff --git a/tools/moltemplate/moltemplate/nbody_by_type.py b/tools/moltemplate/moltemplate/nbody_by_type.py
index 65b51064c8c057851069f14e471177ae1b5bfcad..1d73b23fb9c7f6134eb7876b996ff2498830fb19 100755
--- a/tools/moltemplate/moltemplate/nbody_by_type.py
+++ b/tools/moltemplate/moltemplate/nbody_by_type.py
@@ -169,7 +169,7 @@ try:
from .nbody_by_type_lib import GenInteractions_str
from .ttree_lex import *
from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
from extract_lammps_data import *
from nbody_by_type_lib import GenInteractions_str
from ttree_lex import *
@@ -373,7 +373,7 @@ def GenInteractions_files(lines_data,
try:
g = importlib.import_module(name, pkg)
break
- except (SystemError, ImportError):
+ except (ImportError, SystemError, ValueError):
pass
if g is None:
@@ -513,7 +513,7 @@ def main():
' (See nbody_Dihedrals.py for example.)\n')
bond_pattern_module_name = argv[i + 1]
# If the file name ends in ".py", then strip off this suffix.
- # For some reason, the next line does not work:
+ # The next line does not work. Too lazy to care why.
# bond_pattern_module_name=bond_pattern_module_name.rstrip('.py')
# Do this instead
pc = bond_pattern_module_name.rfind('.py')
@@ -578,8 +578,8 @@ def main():
' (The actual problem may be earlier in the argument list.)\n')
if ((section_name == '') or
- (section_name_bytype == '') or
- (bond_pattern_module_name == '')):
+ (section_name_bytype == '') or
+ (bond_pattern_module_name == '')):
raise InputError('Syntax Error(' + g_program_name + '):\n\n'
' You have not defined the following arguments:\n'
' -section name\n'
diff --git a/tools/moltemplate/moltemplate/nbody_by_type_lib.py b/tools/moltemplate/moltemplate/nbody_by_type_lib.py
index b8011a80d5a09d74d112c8e99f63a38cd9cea6dc..da5a3b045265612bb777988bf11bac1749b0a24e 100644
--- a/tools/moltemplate/moltemplate/nbody_by_type_lib.py
+++ b/tools/moltemplate/moltemplate/nbody_by_type_lib.py
@@ -30,7 +30,7 @@ from collections import defaultdict
try:
from .nbody_graph_search import Ugraph, GraphMatcher
from .ttree_lex import MatchesPattern, MatchesAll, InputError
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from nbody_graph_search import Ugraph, GraphMatcher
from ttree_lex import MatchesPattern, MatchesAll, InputError
diff --git a/tools/moltemplate/moltemplate/nbody_fix_ttree_assignments.py b/tools/moltemplate/moltemplate/nbody_fix_ttree_assignments.py
index a975eb1b795e88d0acdb2bae0859897a67522a2a..d92cc87904c67a7b51db9854f3721387293aacdc 100755
--- a/tools/moltemplate/moltemplate/nbody_fix_ttree_assignments.py
+++ b/tools/moltemplate/moltemplate/nbody_fix_ttree_assignments.py
@@ -46,7 +46,7 @@ import sys
try:
from .ttree_lex import SplitQuotedString, InputError
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from ttree_lex import *
diff --git a/tools/moltemplate/moltemplate/nbody_reorder_atoms.py b/tools/moltemplate/moltemplate/nbody_reorder_atoms.py
index 53a51a38c4fbdc6ca45398000a24000346135821..85b8b4e510571c800bb2d2c349f3f6144f72fadf 100755
--- a/tools/moltemplate/moltemplate/nbody_reorder_atoms.py
+++ b/tools/moltemplate/moltemplate/nbody_reorder_atoms.py
@@ -63,7 +63,7 @@ def main():
# defines g.bond_pattern, g.canonical_order
g = importlib.import_module(name, pkg)
break
- except (SystemError, ImportError):
+ except (ImportError, SystemError, ValueError):
pass
if g is None:
diff --git a/tools/moltemplate/moltemplate/postprocess_coeffs.py b/tools/moltemplate/moltemplate/postprocess_coeffs.py
new file mode 100755
index 0000000000000000000000000000000000000000..439f6dc9c1bde241e749a6b2fd243091b2818344
--- /dev/null
+++ b/tools/moltemplate/moltemplate/postprocess_coeffs.py
@@ -0,0 +1,287 @@
+#!/usr/bin/env python
+
+man_page_text = """
+Usage (example):
+
+postprocess_coeffs.py ttree_assignments.txt < file.template > file_new.template
+
+Moltemplate users would like to be able to use commands with wildcards like:
+ bond_coeff @bond:*/A/* harmonic 533.7 120.0
+ pair_coeff @atom:A* @atom:B* lj/cut 0.35 2.7
+as shorthand for specifying force field parameters for multiple atom&bond types:
+ bond_coeff @bond:a/A/c harmonic 533.7 120.0
+ bond_coeff @bond:b/A/d harmonic 533.7 120.0
+ pair_coeff @atom:A* @atom:B* lj/cut 0.35 2.7
+ pair_coeff @atom:A @atom:B lj/cut 0.35 2.7
+ pair_coeff @atom:A1 @atom:B1 lj/cut 0.35 2.7
+ pair_coeff @atom:A1 @atom:B2 lj/cut 0.35 2.7
+ pair_coeff @atom:A2 @atom:B1 lj/cut 0.35 2.7
+ pair_coeff @atom:A2 @atom:B2 lj/cut 0.35 2.7
+ : : : : : :
+However LAMMPS does not interpret the * character this way.
+Hence, this script will replace the line with the * wildcards above with the
+lines text that follow above. This script also works for bond_coeff,
+angle_coeff, dihedral_coeff, and improper_coeff commands (expanding wildcard
+characters appearing in @bond, @angle, @dihedral, and @improper variables).
+
+This program expects an argument (ttree_assignments.txt) which has a list of all
+of the atom types (and bond_types, and angle_types...) which have been defined
+and it will substitute those variable names in place of the wildcard expressions
+(The ttree_assignments.txt file is a 2-column file variables in the 1st column,
+ and their integer values in the 2nd column. The 2nd column is ignored.)
+
+The resulting list of commands with explicit variable names will be
+printed to the standard-out.
+
+"""
+
+
+import sys
+import gc
+
+try:
+ from .ttree import ExtractFormattingCommands
+ from .ttree_lex import *
+
+except (ImportError, SystemError, ValueError):
+ # not installed as a package
+ from ttree import ExtractFormattingCommands
+ from ttree_lex import *
+
+
+g_filename = __file__.split('/')[-1]
+g_module_name = g_filename
+if g_filename.rfind('.py') != -1:
+ g_module_name = g_filename[:g_filename.rfind('.py')]
+g_date_str = '2018-6-09'
+g_version_str = '0.2.0'
+g_program_name = g_filename
+#sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
+
+
+def ExtractVarName(text):
+ """ Read a string like 'atom:A ' or '{/atom:A B/C/../D }ABC '
+ and return ('','@atom:A',' ') or ('{','atom:A B/C/../D ','}ABC')
+ These are 3-tuples containing the portion of the text containing
+ only the variable's name (assumed to be within the text),
+ ...in addition to the text on either side of the variable name.
+ """
+ i_begin = 0
+ escape = '\''
+ lparen = '{'
+ rparen = '}'
+ escaped = False
+ commenters = '#'
+ whitespace = ' \t\r\f\n'
+ terminators = whitespace + commenters
+ # Ideally, perhaps I should lookup these values from ttree_lex.TtreeLex to
+ # make sure I am being consistent, instead of re-defining them in this file.
+ #while ((i_begin < len(text)) and
+ # (text[i_begin] in whitespace)):
+ # i_begin += 1
+ in_paren = text[i_begin:i_begin+1] == lparen
+ if in_paren:
+ terminators = rparen
+ i_begin += 1
+ i_end = i_begin
+ while ((i_end < len(text)) and
+ (text[i_end] not in terminators)):
+ i_end += 1
+ return (text[0: i_begin],
+ text[i_begin:i_end],
+ text[i_end:])
+
+
+
+def main():
+ try:
+ if (len(sys.argv) != 2):
+ raise InputError('Error running \"' + g_program_name + '\"\n'
+ ' Typical usage:\n'
+ ' postprocess_coeffs.py ttree_assignments.txt < file.template > file.rendered\n'
+ '\n'
+ ' Missing argument.\n'
+ ' Expected the name of a 2-column file containing\n'
+ ' variable names and their bindings (values).\n'
+ ' (This is likely a programmer error.\n'
+ ' This script was not intended to be run by end users.)\n')
+
+ bindings_filename = sys.argv[1]
+ f = open(bindings_filename)
+ atom_types = set([])
+ bond_types = set([])
+ angle_types = set([])
+ dihedral_types = set([])
+ improper_types = set([])
+
+ #BasicUIReadBindingsStream(assignments, f, bindings_filename)
+
+ # The line above is robust but it uses far too much memory.
+ # This for loop below works for most cases.
+ for line in f:
+ #tokens = lines.strip().split()
+ # like split but handles quotes
+ tokens = SplitQuotedString(line.strip())
+ if len(tokens) < 2:
+ continue
+ if tokens[0].find('@') != 0:
+ continue
+ if tokens[0][2:].find('atom') == 0:
+ atom_types.add(tokens[0][1:])
+ elif tokens[0][2:].find('bond') == 0:
+ bond_types.add(tokens[0][1:])
+ elif tokens[0][2:].find('angle') == 0:
+ angle_types.add(tokens[0][1:])
+ elif tokens[0][2:].find('dihedral') == 0:
+ dihedral_types.add(tokens[0][1:])
+ elif tokens[0][2:].find('improper') == 0:
+ improper_types.add(tokens[0][1:])
+
+ f.close()
+ gc.collect()
+
+ lex = LineLex(sys.stdin, '__standard_input_for_postprocess_coeffs__')
+ #lex = LineLex(open('deleteme.template', 'r'), '__standard_input_for_postprocess_coeffs_')
+ lex.commenters = '' #(don't attempt to skip over comments)
+ lex.line_extend_chars += '&' #(because LAMMPS interprets '&' as '\')
+
+ while True:
+ line_orig = lex.ReadLine()
+ #sys.stderr.write('line_orig = \"'+str(line_orig)+'\"\n')
+ if (not line_orig) or (line_orig == ''):
+ break
+ tokens = line_orig.strip().split('@')
+
+ if ((len(tokens) >= 2) and
+ (tokens[0].find('bond_coeff') == 0) and
+ #does this token contain '*' or '?'
+ HasWildcard(tokens[1]) and
+ (tokens[1][0:1] != '{')): #(don't pattern match * in {})?'
+ left_paren, typepattern, text_after = ExtractVarName(tokens[1])
+ for btype in bond_types:
+ if MatchesPattern(btype, typepattern):
+ #assert(left_paren == '')
+ tokens[1] = btype + text_after
+ sys.stdout.write('@'.join(tokens) + '\n')
+
+ elif ((len(tokens) >= 2) and
+ (tokens[0].find('angle_coeff') == 0) and
+ #does this token contain '*' or '?'
+ HasWildcard(tokens[1]) and
+ (tokens[1][0:1] != '{')):
+ left_paren, typepattern, text_after = ExtractVarName(tokens[1])
+ for antype in angle_types:
+ if MatchesPattern(antype, typepattern):
+ #assert(left_paren == '')
+ tokens[1] = antype + text_after
+ sys.stdout.write('@'.join(tokens) + '\n')
+
+ elif ((len(tokens) >= 2) and
+ (tokens[0].find('dihedral_coeff') == 0) and
+ #does this token contain '*' or '?'
+ HasWildcard(tokens[1]) and
+ (tokens[1][0:1] != '{')): #(don't pattern match * in {})
+ left_paren, typepattern, text_after = ExtractVarName(tokens[1])
+ for dtype in dihedral_types:
+ if MatchesPattern(dtype, typepattern):
+ #assert(left_paren == '')
+ tokens[1] = dtype + text_after
+ sys.stdout.write('@'.join(tokens) + '\n')
+
+ elif ((len(tokens) >= 2) and
+ (tokens[0].find('improper_coeff') == 0) and
+ #does this token contain '*' or '?'
+ HasWildcard(tokens[1]) and
+ (tokens[1][0:1] != '{')): #(don't pattern match * in {})
+ left_paren, typepattern, text_after = ExtractVarName(tokens[1])
+ for itype in improper_types:
+ if MatchesPattern(itype, typepattern):
+ #assert(left_paren == '')
+ tokens[1] = itype + text_after
+ sys.stdout.write('@'.join(tokens) + '\n')
+
+ #elif ((len(tokens) >= 3) and
+ # (tokens[0].find('pair_coeff') == 0) and
+ # (HasWildcard(tokens[1]) or HasWildcard(tokens[2]))):
+ elif ((len(tokens) >= 2) and
+ (tokens[0].find('pair_coeff') == 0)):
+ # First deal with cases with only one @variable, such as:
+ # pair_coeff @atom:A* * ...
+ # pair_coeff * @atom:A* ...
+ # (We don't deal with cases like "* *" because LAMMPS interprets
+ # these in a special way: manybody pair_styles use "* *")
+ if len(tokens) == 2:
+ if tokens[0].rstrip()[-1:] == '*':
+ tokens[0] = tokens[0].rstrip()[:-1]
+ tokens.insert(1, '/atom:* ')
+ else:
+ ic = tokens[1].find(' * ')
+ tokens.append('/atom:* '+tokens[1][ic+3:])
+ tokens[1] = tokens[1][:ic]+' '
+
+ assert(len(tokens) >= 3)
+ left_paren1,typepattern1,text_after1=ExtractVarName(tokens[1])
+
+ # Then deal with cases like this:
+ # pair_coeff @{/atom:r1}*@{/atom:r3} @{/atom:r4}*@{/atom:r6}
+ # In this case we should be using ' ' as the delimeter, not '@'
+ # to separate the two arguments from eachother, since
+ # @{/atom:r1}*@{/atom:r3} is the first argument, and
+ # @{/atom:r4}*@{/atom:r6} is the second argument
+
+ # Check: Were there any whitespace characters in the text
+ # separating token[1] from token[2]?
+ if ((left_paren1 == '{') and
+ (len(SplitQuotedString(text_after1)) == 1)):
+ # If not, then tokens[1] and tokens[2] are both part of
+ # the 1st argument.
+ tokens[1] = tokens[1]+'@'+tokens[2]
+ left_paren1 = ''
+ text_after1 = ''
+ typepattern1 = tokens[1]
+ del tokens[2]
+
+ left_paren2,typepattern2,text_after2=ExtractVarName(tokens[2])
+ # Check: Were there any whitespace characters in the text
+ # separating token[2] from what follows?
+ if ((len(tokens) > 3) and
+ (len(SplitQuotedString(text_after2)) == 1)):
+ # If not, then tokens[2] and tokens[3] are both part of
+ # the 2nd argument.
+ tokens[2] = tokens[2]+'@'+tokens[3]
+ left_paren2 = ''
+ text_after2 = ''
+ typepattern2 = tokens[2]
+ del tokens[3]
+ if (HasWildcard(tokens[1]) and
+ (tokens[1][0:1] != '{')): #(don't pattern match * in {})
+ atom_types1 = atom_types
+ else:
+ atom_types1 = set([typepattern1])
+ if (HasWildcard(tokens[2]) and
+ (tokens[2][0:1] != '{')): #(don't pattern match * in {})
+ atom_types2 = atom_types
+ else:
+ atom_types2 = set([typepattern2])
+ for atype1 in atom_types1:
+ #sys.stderr.write('atype1 = \"'+str(atype1)+'\"\n')
+ if MatchesPattern(atype1, typepattern1):
+ #assert(left_paren1 == '')
+ tokens[1] = left_paren1 + atype1 + text_after1
+ for atype2 in atom_types2:
+ #sys.stderr.write(' atype2 = \"'+str(atype2)+'\"\n')
+ if MatchesPattern(atype2, typepattern2):
+ #assert(left_paren2 == '')
+ tokens[2] = left_paren2 + atype2 + text_after2
+ sys.stdout.write('@'.join(tokens) + '\n')
+ else:
+ sys.stdout.write(line_orig)
+
+ except (ValueError, InputError) as err:
+ sys.stderr.write('\n' + str(err) + '\n')
+ sys.exit(-1)
+
+ return
+
+if __name__ == '__main__':
+ main()
diff --git a/tools/moltemplate/moltemplate/postprocess_input_script.py b/tools/moltemplate/moltemplate/postprocess_input_script.py
index b23f4e955f3129b1a7be9a0d788976e033052cd2..f237502e571f22dc98d8bde3f413b4f1566a59a2 100755
--- a/tools/moltemplate/moltemplate/postprocess_input_script.py
+++ b/tools/moltemplate/moltemplate/postprocess_input_script.py
@@ -1,4 +1,8 @@
#!/usr/bin/env python
+# Author: Andrew Jewett (jewett.aij at g mail)
+# License: 3-clause BSD License (See LICENSE.TXT)
+# Copyright (c) 2017, California Institute of Technology
+# All rights reserved.
"""
Reorder the integer arguments to the commands in a LAMMPS input
diff --git a/tools/moltemplate/moltemplate/raw2data.py b/tools/moltemplate/moltemplate/raw2data.py
index 8f029ee018df7a4ced7fe6a26f6b6366c2483e83..b39208a33f8e7806d69b8b3facd0036be21bf1d7 100755
--- a/tools/moltemplate/moltemplate/raw2data.py
+++ b/tools/moltemplate/moltemplate/raw2data.py
@@ -1,17 +1,21 @@
#!/usr/bin/env python
# -*- coding: utf-8 -*-
+import sys, io
+
try:
from .dump2data import *
-except:
+ from .extract_lammps_data import lammps_data_sections
+except (ImportError, SystemError, ValueError):
# not installed as a package
from dump2data import *
+ from extract_lammps_data import lammps_data_sections
g_program_name = 'raw2data.py'
g_date_str = '2016-12-21'
g_version_str = 'v0.44.0'
-####### Main Code Below: #######
+ ####### Main Code Below: #######
def main():
sys.stderr.write(g_program_name + ' ' + g_version_str + ' ' + g_date_str)
sys.stderr.write('\n')
@@ -21,12 +25,64 @@ def main():
misc_settings = MiscSettings()
misc_settings.multi = False
+ # First process any arguments which are specific to "raw2data.py"
+ # (and remove them before passing them to dump2data.ParseArgs())
+ sort_data_file_by_atom_id = False
+ argv = [arg for arg in sys.argv]
+ i = 1
+ while i < len(argv):
+ if argv[i].lower() == '-ignore-atom-id':
+ sort_data_file_by_atom_id = True
+ del argv[i:i+1]
+ if argv[i].lower() == '-sort':
+ sort_data_file_by_atom_id = False
+ del argv[i:i+1]
+ else:
+ i += 1
+ #(perhaps later I'll add some additional argumets)
+
warning_strings = []
- ParseArgs(sys.argv,
+ ParseArgs(argv,
misc_settings,
data_settings,
warning_strings)
+ frame_atom_order = []
+
+ # The atoms in the "Atoms" section of the data file might be out
+ # of order. Extract the text from that section, and figure out the
+ # atom-ID assigned to each atom (number in the first column).
+ # Then assign the these atom-ID numbers to entries in the
+ # coordinates list (frame_coords) in the same order. We want the
+ # lines of text in the coordinate file to pasted to the end of
+ # the lines of text in the "Atoms" section of the data file
+ # in the same order, regardless of the atom-ID numbers in that file.
+ # Counterintuitively, the only way to do that is to assign the same
+ # atom-ID numbers to the coordinate list in frame_coords". So we
+ # have to extract those numbers from the data file.
+ in_atoms_section = False
+ num_blank_lines = 0
+ for line in data_settings.contents:
+ ic = line.find('#')
+ line = line[:ic] #(this also removes the newline character)
+ tokens = line.strip().split()
+ if line.strip() == 'Atoms':
+ in_atoms_section = True
+ elif line.strip() in lammps_data_sections:
+ in_atoms_section = False
+ elif in_atoms_section:
+ if len(tokens) > 0:
+ if sort_data_file_by_atom_id:
+ atomid = tokens[0]
+ frame_atom_order.append(atomid)
+ #sys.stderr.write('atomid=\"'+str(atomid)+'\"\n')
+ else:
+ frame_atom_order.append(str(len(frame_atom_order)+1))
+ else:
+ num_blank_lines += 1
+ if num_blank_lines > 1:
+ in_atoms_section = False
+
frame_coords = defaultdict(list)
frame_coords_ixiyiz = defaultdict(list)
frame_vects = defaultdict(list)
@@ -48,8 +104,8 @@ def main():
finished_reading_frame = False
read_last_frame = False
- #in_coord_file = open('tmp_atom_coords.dat','r')
in_coord_file = sys.stdin
+ #in_coord_file = open('tmp_atom_coords.dat','r')
read_last_frame = False
while True:
@@ -61,11 +117,13 @@ def main():
if line == '': # if EOF
break
+ #frame_vects = defaultdict(list)
frame_coords = defaultdict(list)
while line.strip() != '':
n_crds = len(frame_coords)
#sys.stdout.write("n_crds="+str(n_crds)+": \""+line.strip()+"\"\n")
- frame_coords[str(n_crds + 1)] = line.split()
+ frame_coords[frame_atom_order[n_crds]] = line.split()
+ #frame_vects[frame_atom_order[n_crds]] = ['0.0','0.0','0.0']
line = in_coord_file.readline()
# Check to see if there are any blank lines at this location in the file
@@ -91,6 +149,7 @@ def main():
None,
misc_settings,
data_settings,
+ None,
frame_natoms,
frame_coords,
frame_coords_ixiyiz,
diff --git a/tools/moltemplate/moltemplate/scripts/cleanup_moltemplate.sh b/tools/moltemplate/moltemplate/scripts/cleanup_moltemplate.sh
index e5375674ae620a5c596ba020138d60de5ced3f67..5ffce307397941a2901f1e38c9d515b6f7a9e00a 100755
--- a/tools/moltemplate/moltemplate/scripts/cleanup_moltemplate.sh
+++ b/tools/moltemplate/moltemplate/scripts/cleanup_moltemplate.sh
@@ -1,3 +1,5 @@
+#!/usr/bin/env bash
+
# cleanup_moltemplate.sh
# This script attempts to remove irrelevant information from LAMMPS
# input scripts and data files (such as extra, unneeded atom types
@@ -71,16 +73,29 @@
moltemplate.sh system.lt
# This will create: "system.data" "system.in.init" "system.in.settings."
- # That's it. The new "system.data" and system.in.* files should
+ # That's it. The new "system.data" and system.in.settings files should
# be ready to run in LAMMPS.
+ # Special case: "set" commands
+ # Typically "set type" or "set atom" commands are used to assign atom charge
+ # If there is a "system.in.charges" file, then it contains these commands
+ # however the atom type numbers will be wrong, so we must rewrite it.
+ # Replace it with the corresponding commands from the system.in.settings
+ # (whose atom type numbers are correct)
+ if [ -f "../system.in.charges" ]; then
+ awk '{ if ((NF >= 5) && ($1 == "set") && ($4 == "charge")) print $0}' \
+ < system.in.settings > system.in.charges
+ # There is no need to remove these lines from "system.in.settings",
+ # (because there's no harm to invoke the "set" command twice)
+ # ...but if you want to do that, try using a command similar to:
+ #sed '/set type/,+1 d' < system.in.settings > system.in.settings.tmp
+ #mv -f system.in.settings.tmp system.in.settings
+ fi
+
+
# Now move the system.data and system.in.* files to their original location:
mv -f system.data system.in.* ../
cd ../
- grep "set type" system.in.settings > system.in.charges
- # now remove these lines from system.in.settings
- sed '/set type/,+1 d' < system.in.settings > system.in.settings.tmp
- mv -f system.in.settings.tmp system.in.settings
# Finally, delete all of the temporary files we generated
rm -rf new_lt_file_TMP
diff --git a/tools/moltemplate/moltemplate/scripts/emoltemplate.sh b/tools/moltemplate/moltemplate/scripts/emoltemplate.sh
index eaba9c4960200860ece7092c054533e19722aebc..e72d2d9e29c0dc5ede09eb52aef76eb7d965d522 100755
--- a/tools/moltemplate/moltemplate/scripts/emoltemplate.sh
+++ b/tools/moltemplate/moltemplate/scripts/emoltemplate.sh
@@ -10,8 +10,8 @@
# All rights reserved.
G_PROGRAM_NAME="emoltemplate.sh"
-G_VERSION="1.0.5"
-G_DATE="2017-2-01"
+G_VERSION="1.1.0"
+G_DATE="2018-6-26"
echo "${G_PROGRAM_NAME} v${G_VERSION} ${G_DATE}" >&2
echo "" >&2
@@ -37,7 +37,6 @@ PY_SCR_DIR=`dirname "$0"`
if [ ! -s "${PY_SCR_DIR}/ttree.py" ]; then
PY_SCR_DIR="$PY_SCR_DIR/.."
fi
-MOLTEMPLATE_SCRIPT_DIR="$SCRIPT_DIR/../moltemplate/src"
MSG_BAD_INSTALL=$(cat <<EOF
@@ -91,13 +90,13 @@ IFS="
"
# command that invokes ettree.py
-TTREE_COMMAND="$PYTHON_COMMAND \"${SCRIPT_DIR}/ettree.py\""
+TTREE_COMMAND="$PYTHON_COMMAND \"${PY_SCR_DIR}/ettree.py\""
# command that invokes ettree_check.py
-TTREE_CHECK_COMMAND="$PYTHON_COMMAND \"${SCRIPT_DIR}/ettree_check.py\""
+TTREE_CHECK_COMMAND="$PYTHON_COMMAND \"${PY_SCR_DIR}/ettree_check.py\""
# command that invokes ettree_postprocess.py
-TTREE_POSTPROCESS_COMMAND="$PYTHON_COMMAND \"${SCRIPT_DIR}/ettree_postprocess.py\""
+TTREE_POSTPROCESS_COMMAND="$PYTHON_COMMAND \"${PY_SCR_DIR}/ettree_postprocess.py\""
@@ -583,7 +582,7 @@ if [ -s "${data_bond_list}.template" ]; then
fi
- if ! $PYTHON_COMMAND "${SCRIPT_DIR}/extract_espresso_atom_types.py" \
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/extract_espresso_atom_types.py" \
< "${data_atoms}.template" \
> "${data_atoms}.template.minimal"; then
exit 4
@@ -599,7 +598,7 @@ if [ -s "${data_bond_list}.template" ]; then
echo "Looking up bond types according to atom type" >&2
#-- Generate a file containing bondid bondtype atomid1 atomid2 --
- if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/bonds_by_type.py" \
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/bonds_by_type.py" \
-atom-style "id type" \
-atoms "${data_atoms}.template.minimal" \
-bond-list "${data_bond_list}.template.minimal" \
@@ -641,7 +640,7 @@ if [ -s "${data_bond_list}.template" ]; then
## The next 2 lines extract the variable names from data_new.template.tmp
## and instert them into the appropriate place in ttree_assignments.txt
## (renumbering the relevant variable-assignments to avoid clashes).
- #if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \
+ #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \
# '/bond' gen_bonds.template.tmp \
# < ttree_assignments.txt \
# > ttree_assignments.tmp; then
@@ -659,7 +658,7 @@ if [ -s "${data_bond_list}.template" ]; then
# names present in the .template file. (We want to convert the file from
# a .template format into an ordinary (numeric) LAMMPS data-section format.)
- if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/ttree_render.py" \
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
ttree_assignments.txt \
< "${data_bonds}.template" \
> "$data_bonds"; then
@@ -695,10 +694,10 @@ for FILE in "$data_angles_by_type"*.template; do
SUBGRAPH_SCRIPT="nbody_Angles.py"
else
echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
- #if [ ! -s "${MOLTEMPLATE_SCRIPT_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then
+ #if [ ! -s "${PY_SCR_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then
# echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2
# echo " It should be located in this directory:\n" >&2
- # echo " ${MOLTEMPLATE_SCRIPT_DIR}/nbody_alt_symmetry/\n" >&2
+ # echo " ${PY_SCR_DIR}/nbody_alt_symmetry/\n" >&2
# exit 4
#fi
fi
@@ -708,7 +707,7 @@ for FILE in "$data_angles_by_type"*.template; do
# The first step is to strip out the espresso-specific junk from each
# section so we end up with a simple multi-column file containing only
# the symbols we care about (which identify atom ids, atom and bond types)
- if ! $PYTHON_COMMAND "${SCRIPT_DIR}/extract_espresso_atom_types.py" \
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/extract_espresso_atom_types.py" \
< "${data_atoms}.template" \
> "${data_atoms}.template.minimal"; then
exit 4
@@ -721,7 +720,7 @@ for FILE in "$data_angles_by_type"*.template; do
< "${data_bonds}.template" \
> "${data_bonds}.template.minimal"
- if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_by_type.py" \
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \
-subgraph "${SUBGRAPH_SCRIPT}" \
-section "Angles" \
-sectionbytype "Angles By Type" \
@@ -767,7 +766,7 @@ for FILE in "$data_angles_by_type"*.template; do
## The next 2 lines extract the variable names from data_new.template.tmp
## and instert them into the appropriate place in ttree_assignments.txt
## (renumbering the relevant variable-assignments to avoid clashes).
- #if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \
+ #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \
# '/angle' gen_angles.template.tmp \
# < ttree_assignments.txt \
# > ttree_assignments.tmp; then
@@ -781,7 +780,7 @@ for FILE in "$data_angles_by_type"*.template; do
# names present in the .template file. (We want to convert the file from
# a .template format into an ordinary (numeric) LAMMPS data-section format)
- if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/ttree_render.py" \
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
ttree_assignments.txt \
< "$data_angles.template" \
> "$data_angles"; then
@@ -815,10 +814,10 @@ for FILE in "$data_dihedrals_by_type"*.template; do
SUBGRAPH_SCRIPT="nbody_Dihedrals.py"
else
echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
- #if [ ! -s "${MOLTEMPLATE_SCRIPT_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then
+ #if [ ! -s "${PY_SCR_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then
# echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2
# echo " It should be located in this directory:\n" >&2
- # echo " ${MOLTEMPLATE_SCRIPT_DIR}/nbody_alt_symmetry/\n" >&2
+ # echo " ${PY_SCR_DIR}/nbody_alt_symmetry/\n" >&2
# exit 4
#fi
fi
@@ -828,7 +827,7 @@ for FILE in "$data_dihedrals_by_type"*.template; do
# The first step is to strip out the espresso-specific junk from each
# section so we end up with a simple multi-column file containing only
# the symbols we care about (which identify atom ids, atom and bond types)
- if ! $PYTHON_COMMAND "${SCRIPT_DIR}/extract_espresso_atom_types.py" \
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/extract_espresso_atom_types.py" \
< "${data_atoms}.template" \
> "${data_atoms}.template.minimal"; then
exit 4
@@ -841,7 +840,7 @@ for FILE in "$data_dihedrals_by_type"*.template; do
< "${data_bonds}.template" \
> "${data_bonds}.template.minimal"
- if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_by_type.py" \
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \
-subgraph "${SUBGRAPH_SCRIPT}" \
-section "Dihedrals" \
-sectionbytype "Dihedrals By Type" \
@@ -887,7 +886,7 @@ for FILE in "$data_dihedrals_by_type"*.template; do
## The next 2 lines extract the variable names from data_new.template.tmp
## and instert them into the appropriate place in ttree_assignments.txt
## (renumbering the relevant variable-assignments to avoid clashes).
- #if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \
+ #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \
# '/dihedral' gen_dihedrals.template.tmp \
# < ttree_assignments.txt \
# > ttree_assignments.tmp; then
@@ -901,7 +900,7 @@ for FILE in "$data_dihedrals_by_type"*.template; do
# names present in the .template file. (We want to convert the file from
# a .template format into an ordinary (numeric) LAMMPS data-section format)
- if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/ttree_render.py" \
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
ttree_assignments.txt \
< "$data_dihedrals.template" \
> "$data_dihedrals"; then
@@ -938,10 +937,10 @@ for FILE in "$data_impropers_by_type"*.template; do
SUBGRAPH_SCRIPT="nbody_Impropers.py"
else
echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
- #if [ ! -s "${MOLTEMPLATE_SCRIPT_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then
+ #if [ ! -s "${PY_SCR_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then
# echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2
# echo " It should be located in this directory:\n" >&2
- # echo " ${MOLTEMPLATE_SCRIPT_DIR}/nbody_alt_symmetry/\n" >&2
+ # echo " ${PY_SCR_DIR}/nbody_alt_symmetry/\n" >&2
# exit 4
#fi
fi
@@ -951,7 +950,7 @@ for FILE in "$data_impropers_by_type"*.template; do
# The first step is to strip out the espresso-specific junk from each
# section so we end up with a simple multi-column file containing only
# the symbols we care about (which identify atom ids, atom and bond types)
- if ! $PYTHON_COMMAND "${SCRIPT_DIR}/extract_espresso_atom_types.py" \
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/extract_espresso_atom_types.py" \
< "${data_atoms}.template" \
> "${data_atoms}.template.minimal"; then
exit 4
@@ -964,7 +963,7 @@ for FILE in "$data_impropers_by_type"*.template; do
< "${data_bonds}.template" \
> "${data_bonds}.template.minimal"
- if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_by_type.py" \
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \
-subgraph "${SUBGRAPH_SCRIPT}" \
-section "Impropers" \
-sectionbytype "Impropers By Type" \
@@ -1012,7 +1011,7 @@ for FILE in "$data_impropers_by_type"*.template; do
## The next 2 lines extract the variable names from data_new.template.tmp
## and instert them into the appropriate place in ttree_assignments.txt
## (renumbering the relevant variable-assignments to avoid clashes).
- #if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \
+ #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \
# '/improper' gen_impropers.template.tmp \
# < ttree_assignments.txt \
# > ttree_assignments.tmp; then
@@ -1026,7 +1025,7 @@ for FILE in "$data_impropers_by_type"*.template; do
# names present in the .template file. (We want to convert the file from
# a .template format into an ordinary (numeric) LAMMPS data-section format)
- if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/ttree_render.py" \
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
ttree_assignments.txt \
< "$data_impropers.template" \
> "$data_impropers"; then
@@ -1216,7 +1215,6 @@ if [ -s "$data_atoms" ]; then
cat "$data_atoms" >> "$OUT_FILE_TCL"
fi
-
if [ -s "$tmp_atom_coords" ]; then
rm -f "$OUT_FILE_COORDS"
awk 'BEGIN{natom=0} {if (NF>=3) {print "part " natom " pos " $1 " " $2 " " $3; natom++}}' < "$tmp_atom_coords" >> "$OUT_FILE_TCL"
diff --git a/tools/moltemplate/moltemplate/scripts/moltemplate.sh b/tools/moltemplate/moltemplate/scripts/moltemplate.sh
index 870ab9c8cc8cfa41227faf52d57fbdadb2b22841..5e7fd2321c62f8fa8edd939917caa87d06e402bf 100755
--- a/tools/moltemplate/moltemplate/scripts/moltemplate.sh
+++ b/tools/moltemplate/moltemplate/scripts/moltemplate.sh
@@ -3,15 +3,14 @@
#
# Author: Andrew Jewett (jewett.aij at g mail)
# http://www.moltemplate.org
-# http://jensenlab.caltech.edu
# http://www.chem.ucsb.edu/~sheagroup
# License: 3-clause BSD License (See LICENSE.txt)
# Copyright (c) 2012, Regents of the University of California
# All rights reserved.
G_PROGRAM_NAME="moltemplate.sh"
-G_VERSION="2.3.7"
-G_DATE="2017-8-22"
+G_VERSION="2.8.6"
+G_DATE="2018-6-27"
echo "${G_PROGRAM_NAME} v${G_VERSION} ${G_DATE}" >&2
echo "" >&2
@@ -223,6 +222,7 @@ $data_bonds_by_type*
${data_angles_by_type}*
${data_dihedrals_by_type}*
${data_impropers_by_type}*
+$data_charge_by_bond
$in_init
$in_settings
EOF
@@ -395,6 +395,20 @@ while [ "$i" -lt "$ARGC" ]; do
# Disable syntax checking by undefining LTTREE_CHECK_COMMAND
unset LTTREE_CHECK_COMMAND
unset LTTREE_POSTPROCESS_COMMAND
+ elif [ "$A" = "-allow-wildcards" ]; then
+ # Disable syntax checking by undefining LTTREE_CHECK_COMMAND
+ if [ -z "$LTTREE_CHECK_ARGS" ]; then
+ LTTREE_CHECK_ARGS="\"$A\""
+ else
+ LTTREE_CHECK_ARGS="${LTTREE_CHECK_ARGS} \"$A\""
+ fi
+ elif [ "$A" = "-forbid-wildcards" ]; then
+ # Disable syntax checking by undefining LTTREE_CHECK_COMMAND
+ if [ -z "$LTTREE_CHECK_ARGS" ]; then
+ LTTREE_CHECK_ARGS="\"$A\""
+ else
+ LTTREE_CHECK_ARGS="${LTTREE_CHECK_ARGS} \"$A\""
+ fi
elif [ "$A" = "-checkff" ]; then
# Disable syntax checking by undefining LTTREE_CHECK_COMMAND
CHECKFF="$A"
@@ -529,11 +543,23 @@ while [ "$i" -lt "$ARGC" ]; do
fi
#echo " (extracting coordinates from \"$PDB_FILE\")" >&2
if grep -q '^ATOM \|^HETATM' "$PDB_FILE"; then
+ # Extract the coordinates from the PDB file:
+
+ # COMMENTING OUT ("pdbsort.py")
+ # I used to sort the PDB file by (ChainID,SeqNum,InsertCode)
+ # and then extract the coordinates from the file.
+ # This turned out to be inconvenient for users. Instead
+ # just read the coordinates in the order they appear in the file.
+ # OLD CODE:
# Extract the coords from the "ATOM" records in the PDB file
- if ! $PYTHON_COMMAND "${PY_SCR_DIR}/pdbsort.py" < "$PDB_FILE" \
- | awk '/^ATOM |^HETATM/{print substr($0,31,8)" "substr($0,39,8)" "substr($0,47,8)}' > "$tmp_atom_coords"; then
- ERR_INTERNAL
- fi
+ #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/pdbsort.py" < "$PDB_FILE" \
+ # | awk '/^ATOM |^HETATM/{print substr($0,31,8)" "substr($0,39,8)" "substr($0,47,8)}' > "$tmp_atom_coords"; then
+ # ERR_INTERNAL
+ #fi
+ # NEW CODE (USE THIS INSTEAD):
+ awk '/^ATOM |^HETATM/{print substr($0,31,8)" "substr($0,39,8)" "substr($0,47,8)}' \
+ < "$PDB_FILE" \
+ > "$tmp_atom_coords"
else
echo "$SYNTAX_MSG" >&2
echo "-----------------------" >&2
@@ -681,6 +707,7 @@ fi
+
OUT_FILE_INPUT_SCRIPT="${OUT_FILE_BASE}.in"
OUT_FILE_INIT="${OUT_FILE_BASE}.in.init"
OUT_FILE_SETTINGS="${OUT_FILE_BASE}.in.settings"
@@ -701,16 +728,14 @@ rm -f "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_INIT" "$OUT_FILE_SETTINGS" "$OUT_FILE_
-
# If checking is not disabled, then first check for common spelling errors.
if [ -n "$LTTREE_CHECK_COMMAND" ]; then
- if ! eval $LTTREE_CHECK_COMMAND $TTREE_ARGS; then
+ if ! eval $LTTREE_CHECK_COMMAND $TTREE_ARGS $LTTREE_CHECK_ARGS; then
exit 1
fi
fi
-
# --- Run ttree. ---
#
# 3, 2, 1, ...
@@ -926,11 +951,12 @@ fi
-
+FILE_angles_by_type1=""
+FILE_angles_by_type2=""
#for FILE in "$data_angles_by_type"*.template; do
IFS_BACKUP="$IFS"
IFS=$(echo -en "\n\b")
-for FILE in `ls -v "$data_angles_by_type"*.template`; do
+for FILE in `ls -v "$data_angles_by_type"*.template 2> /dev/null`; do
if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then
break; # This handles with the special cases that occur when
@@ -964,6 +990,9 @@ for FILE in `ls -v "$data_angles_by_type"*.template`; do
# fi
fi
+ FILE_angles_by_type2="$FILE_angles_by_type1"
+ FILE_angles_by_type1="$FILE"
+
#-- Generate a file containing the list of interactions on separate lines --
if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \
-subgraph "${SUBGRAPH_SCRIPT}" \
@@ -1033,7 +1062,7 @@ FILE_dihedrals_by_type2=""
#for FILE in "$data_dihedrals_by_type"*.template; do
IFS_BACKUP="$IFS"
IFS=$(echo -en "\n\b")
-for FILE in `ls -v "$data_dihedrals_by_type"*.template`; do
+for FILE in `ls -v "$data_dihedrals_by_type"*.template 2> /dev/null`; do
if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then
break; # This handles with the special cases that occur when
@@ -1067,7 +1096,7 @@ for FILE in `ls -v "$data_dihedrals_by_type"*.template`; do
# fi
fi
- FILE_dihedrals_by_type2="$FILE_impropers_by_type1"
+ FILE_dihedrals_by_type2="$FILE_dihedrals_by_type1"
FILE_dihedrals_by_type1="$FILE"
#-- Generate a file containing the list of interactions on separate lines --
@@ -1138,7 +1167,7 @@ FILE_impropers_by_type2=""
#for FILE in "$data_impropers_by_type"*.template; do
IFS_BACKUP="$IFS"
IFS=$(echo -en "\n\b")
-for FILE in `ls -v "$data_impropers_by_type"*.template`; do
+for FILE in `ls -v "$data_impropers_by_type"*.template 2> /dev/null`; do
if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then
break; # This handles with the special cases that occur when
@@ -1238,6 +1267,39 @@ IFS="$IFS_BACKUP"
+# Deal with wildcard characters ('*', '?') in "_coeff" commands
+# appearing in any LAMMPS input scripts generated by moltemplate.
+# Replace them with explicit variable names. Do this before rendering
+#if [ -s "${in_settings}.template" ]; then
+echo "expanding wildcards in \"_coeff\" commands" >&2
+#ls "${in_prefix}"*.template 2> /dev/null | while read file_name; do
+for file_name in "${in_prefix}"*.template; do
+
+ # invoking "postprocess_coeffs.py" can be very slow, so only do it if the
+ # file contains both _coeff commands and wildcards *,? on the same line:
+ if ! awk '{if (match($1,/'_coeff/') && match($0,/'[*,?]/')) exit 1}' < "$file_name"; then
+
+ echo "expanding wildcards in \"_coeff\" commands in \"$file_name\"" >&2
+ if ! eval $PYTHON_COMMAND "${PY_SCR_DIR}/postprocess_coeffs.py" ttree_assignments.txt < "$file_name" > "${file_name}.tmp"; then
+ ERR_INTERNAL
+ fi
+
+ mv -f "${file_name}.tmp" "$file_name"
+ # Now reassign integers to these variables
+ bn=`basename "$file_name" .template`
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \
+ ttree_assignments.txt \
+ < "$file_name" \
+ > "$bn"; then
+ exit 6
+ fi
+ fi
+done
+#fi
+
+
+
+
if [ -n "$LTTREE_POSTPROCESS_COMMAND" ]; then
echo "" >&2
@@ -1335,9 +1397,34 @@ if [ -s "${data_angles}" ]; then
ERR_INTERNAL
fi
mv -f "${data_angles}.tmp" "${data_angles}"
+
+ if [ ! -z $FILE_angles_by_type2 ]; then
+ MSG_MULTIPLE_ANGLE_RULES=$(cat <<EOF
+#############################################################################
+WARNING:
+ It appears as though multiple conflicting rules were used to generate
+ANGLE interactions. (This can occur when combining molecules built with
+different force-field rules). In your case, you are using rules defined here:
+ "$FILE_angles_by_type2"
+ "$FILE_angles_by_type1"
+ (Files ending in .py are located here:
+ $PY_SCR_DIR/nbody_alt_symmetry/)
+If the molecules built using these two different force-field settings are not
+connected, AND if you do NOT override force-field angles with explicitly
+defined angles, then you can probably ignore this warning message. Otherwise
+please check the list of angle interactions to make sure they are correct!
+(It might help to build a much smaller system using the same molecule types.)
+#############################################################################
+
+EOF
+)
+ echo "$MSG_MULTIPLE_ANGLE_RULES" >&2
+ fi
fi
+
+
if [ -s "${data_dihedrals}" ]; then
SUBGRAPH_SCRIPT="nbody_Dihedrals.py"
if [ -n "$SUBGRAPH_SCRIPT_DIHEDRALS" ]; then
@@ -1460,7 +1547,6 @@ fi
-
# ------------------ Charge By Bond ----------------------
# Assign atom partial charges according to who they are bonded to
@@ -1508,7 +1594,6 @@ fi
-
# -------------------------------------------------------
rm -f "$OUT_FILE_DATA"
@@ -1528,6 +1613,9 @@ NIMPROPERS="0"
if [ -s "${data_atoms}" ]; then
NATOMS=`awk 'END{print NR}' < "${data_atoms}"`
fi
+if [ -s "${data_ellipsoids}" ]; then
+ NELLIPSOIDS=`awk 'END{print NR}' < "${data_ellipsoids}"`
+fi
if [ -s "${data_bonds}" ]; then
NBONDS=`awk 'END{print NR}' < "${data_bonds}"`
fi
@@ -1545,6 +1633,9 @@ fi
echo "LAMMPS Description" > "$OUT_FILE_DATA"
echo "" >> "$OUT_FILE_DATA"
echo " $NATOMS atoms" >> "$OUT_FILE_DATA"
+if [ -n "$NELLIPSOIDS" ]; then
+ echo " $NATOMS ellipsoids" >> "$OUT_FILE_DATA"
+fi
if [ -n "$NBONDS" ]; then
echo " $NBONDS bonds" >> "$OUT_FILE_DATA"
fi
@@ -1716,6 +1807,9 @@ fi
echo "" >> "$OUT_FILE_DATA"
+
+
+
if [ -s "$data_masses" ]; then
echo "Masses" >> "$OUT_FILE_DATA"
echo "" >> "$OUT_FILE_DATA"
@@ -1746,6 +1840,7 @@ if [ -n "$PAIR_COEFFS_IN_DATA" ]; then
fi
+
if [ -s "$data_bond_coeffs" ]; then
echo "Bond Coeffs" >> "$OUT_FILE_DATA"
echo "" >> "$OUT_FILE_DATA"
@@ -1992,7 +2087,7 @@ if [ -s "$tmp_atom_coords" ]; then
# Copy the coordinates in $tmp_atom_coords into $OUT_FILE_DATA
rm -f "$OUT_FILE_COORDS"
- if ! eval $PYTHON_COMMAND "${PY_SCR_DIR}/raw2data.py" $ATOM_STYLE_ARG "$OUT_FILE_DATA" < "$tmp_atom_coords" > "$OUT_FILE_COORDS"; then
+ if ! eval $PYTHON_COMMAND "${PY_SCR_DIR}/raw2data.py -ignore-atom-id " $ATOM_STYLE_ARG "$OUT_FILE_DATA" < "$tmp_atom_coords" > "$OUT_FILE_COORDS"; then
ERR_INTERNAL
fi
mv -f "$OUT_FILE_COORDS" "$OUT_FILE_DATA"
@@ -2022,6 +2117,7 @@ fi
+
# ############## CLEAN UP ################
# A lot of files have been created along the way.
@@ -2058,11 +2154,13 @@ IFS=$OIFS
+
# ############## DEAL WITH CUSTOM NON-STANDARD SECTIONS ################
# N_data_prefix=`expr length "$data_prefix"` <-- not posix compliant. AVOID
N_data_prefix=${#data_prefix} #<-- works even if $data_prefix contains spaces
+#for file_name in "${data_prefix}"*; do
ls "${data_prefix}"* 2> /dev/null | while read file_name; do
#If using bash:
#SECTION_NAME="${file_name:$N_data_prefix}"
@@ -2080,6 +2178,7 @@ ls "${data_prefix}"* 2> /dev/null | while read file_name; do
mv -f "$file_name" output_ttree/
done
+
if [ -e "$data_prefix_no_space" ]; then
echo "" >> "$OUT_FILE_DATA"
@@ -2098,33 +2197,37 @@ if [ -e "$OUT_FILE_DATA" ]; then
fi
+
+
+
#N_in_prefix=`expr length "$in_prefix"` <-- not posix compliant. AVOID.
N_in_prefix=${#in_prefix} #<-- works even if $in_prefix contains spaces
+#for file_name in "${in_prefix}"*; do
ls "${in_prefix}"* 2> /dev/null | while read file_name; do
#If using bash:
#SECTION_NAME="${file_name:$N_in_prefix}"
#If using sh:
#SECTION_NAME=`expr substr "$file_name" $(($N_in_prefix+1)) 1000000` <-- not posix compliant. AVOID
SECTION_NAME=`echo "" | awk "END{print substr(\"$file_name\",$((N_in_prefix+1)),1000000)}"`
- FILE_SUFFIX=`echo "$SECTION_NAME" | awk '{print tolower($0)}'`
+ #FILE_SUFFIX=`echo "$SECTION_NAME" | awk '{print tolower($0)}'`
+ FILE_SUFFIX=`echo "$SECTION_NAME" | awk '{print tolower($0)}'|sed 's/ /./g'`
# Create a new section in the lammps input script
# matching the portion of the name of
# the file after the in_prefix.
- echo "" >> $OUT_FILE_INPUT_SCRIPT
+ echo "" >> "$OUT_FILE_INPUT_SCRIPT"
echo "# ----------------- $SECTION_NAME Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
- cp -f "$file_name" ${OUT_FILE_INPUT_SCRIPT}.${FILE_SUFFIX}
+ cp -f "$file_name" "${OUT_FILE_INPUT_SCRIPT}.${FILE_SUFFIX}"
- echo "" >> $OUT_FILE_INPUT_SCRIPT
+ echo "" >> "$OUT_FILE_INPUT_SCRIPT"
echo "include \"${OUT_FILE_INPUT_SCRIPT}.${FILE_SUFFIX}\"" >> $OUT_FILE_INPUT_SCRIPT
- echo "" >> $OUT_FILE_INPUT_SCRIPT
-
+ echo "" >> "$OUT_FILE_INPUT_SCRIPT"
mv -f "$file_name" output_ttree/
done
if [ -e "$in_prefix_no_space" ]; then
- echo "" >> $OUT_FILE_INPUT_SCRIPT
- cat "$in_prefix_no_space" >> $OUT_FILE_INPUT_SCRIPT
- echo "" >> $OUT_FILE_INPUT_SCRIPT
+ echo "" >> "$OUT_FILE_INPUT_SCRIPT"
+ cat "$in_prefix_no_space" >> "$OUT_FILE_INPUT_SCRIPT"
+ echo "" >> "$OUT_FILE_INPUT_SCRIPT"
mv -f "$in_prefix_no_space" output_ttree/
fi
@@ -2145,6 +2248,7 @@ for file_name in "$OUT_FILE_INIT" "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_SETTINGS";
ERR_INTERNAL
fi
echo "" >&2
+
mv -f "$file_name.tmp" "$file_name"
#cat "$file_name" >> input_scripts_so_far.tmp
#dos2unix < "$file_name" >> input_scripts_so_far.tmp
@@ -2174,13 +2278,24 @@ for file_name in "$OUT_FILE_INIT" "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_SETTINGS";
done
-ls "${in_prefix}"* 2> /dev/null | while read file_name; do
+# Process any custom input script files created by the user afterwards
+#ls "${OUT_FILE_INPUT_SCRIPT}"* 2> /dev/null | while read file_name; do
+for file_name in "${OUT_FILE_INPUT_SCRIPT}."*; do
+ if [ "$file_name" = "$OUT_FILE_INIT" ] || [ $file_name = "$OUT_FILE_INPUT_SCRIPT" ] || [ $file_name = "$OUT_FILE_SETTINGS" ]; then
+ continue
+ fi
+ if [[ "$file_name" == *.tmp ]]; then
+ continue
+ fi
+ if [[ "$file_name" == *.template ]]; then
+ continue
+ fi
echo "postprocessing file \"$file_name\"" >&2
- if ! $PYTHON_COMMAND "${PY_SCR_DIR}/postprocess_input_script.py" input_scripts_so_far.tmp < "$file_name" > "$file_name".tmp; then
+ if ! $PYTHON_COMMAND "${PY_SCR_DIR}/postprocess_input_script.py" input_scripts_so_far.tmp < "$file_name" > "$file_name.tmp"; then
ERR_INTERNAL
fi
echo "" >&2
- mv "$file_name".tmp "$file_name"
+ mv "$file_name.tmp" "$file_name"
cat "$file_name" >> input_scripts_so_far.tmp
done
@@ -2188,6 +2303,7 @@ rm -f input_scripts_so_far.tmp
+
# ############ Optional: Add a fake run section as an example ############
diff --git a/tools/moltemplate/moltemplate/ttree.py b/tools/moltemplate/moltemplate/ttree.py
index a68ada9f7539e62da4fd4fbcf5ccc99de44ce06e..89777f3bdc1153f036864c0c2269a82eb63855ea 100755
--- a/tools/moltemplate/moltemplate/ttree.py
+++ b/tools/moltemplate/moltemplate/ttree.py
@@ -1,6 +1,6 @@
#!/usr/bin/env python
-# Authors: Andrew Jewett (jewett.aij at g mail)
+# Author: Andrew Jewett (jewett.aij at g mail)
# http://www.moltemplate.org
# http://www.chem.ucsb.edu/~sheagroup
# License: 3-clause BSD License (See LICENSE.TXT)
@@ -64,10 +64,10 @@ except NameError:
# in words or tokens parsed by TtreeShlex. Otherwise it is identical to shlex.
try:
from .ttree_lex import TtreeShlex, SplitQuotedString, EscCharStrToChar, \
- SafelyEncodeString, RemoveOuterQuotes, MaxLenStr, HasWildCard, \
+ SafelyEncodeString, RemoveOuterQuotes, MaxLenStr, HasWildcard, \
InputError, ErrorLeader, OSrcLoc, TextBlock, VarRef, VarBinding, \
TemplateLexer
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from ttree_lex import *
@@ -1519,7 +1519,7 @@ def DescrToCatLeafNodes(descr_str,
elif (create_missing_nodes and
((i_last_ptkn == len(leaf_ptkns) - 1) or
- HasWildCard('/'.join(leaf_ptkns)))):
+ HasWildcard('/'.join(leaf_ptkns)))):
# elif (create_missing_nodes and
# (i_last_ptkn == len(leaf_ptkns)-1)):
@@ -1951,9 +1951,9 @@ class StaticObj(object):
break
if ((cmd_token == 'write') or
- (cmd_token == 'write_once') or
- (cmd_token == 'create_var') or
- (cmd_token == 'replace')):
+ (cmd_token == 'write_once') or
+ (cmd_token == 'create_var') or
+ (cmd_token == 'replace')):
open_paren = lex.get_token()
#print('Parse(): open_paren=\"'+open_paren+'\"')
@@ -1980,7 +1980,14 @@ class StaticObj(object):
tmpl_filename = None
# This means: define the template without attaching
# a file name to it. (IE., don't write the contents
- # of what's enclosed in the curly brackets { } to a file.)
+ # of what's enclosed in the curly brackets { } to a file.
+ # Why?
+ # "create_var" commands are implemented as "write() {...}"
+ # commands (containing one or more variables) which
+ # never get written to a file or the terminal. Parsing
+ # the contents of the curly brackets defines the variables
+ # inside in the same way as parsing the text inside an
+ # ordinary "write() {...}" command.
if (cmd_token == 'replace'):
tmpl_filename = "ttree_replacements.txt"
@@ -4259,7 +4266,7 @@ def AutoAssignVals(cat_node,
# category counter without incrementing it.
var_binding.value = str(cat.counter.query())
- elif HasWildCard(var_binding.full_name):
+ elif HasWildcard(var_binding.full_name):
# -- The wildcard hack ---
# Variables containing * or ? characters in their names
# are not allowed. These are not variables, but patterns
@@ -4634,7 +4641,7 @@ def WriteVarBindingsFile(node):
# Now omit variables whos names contain "*" or "?"
# (these are actually not variables, but wildcard patterns)
- if not HasWildCard(var_binding.full_name):
+ if not HasWildcard(var_binding.full_name):
if len(var_binding.refs) > 0:
usage_example = ' #' +\
ErrorLeader(var_binding.refs[0].srcloc.infile,
diff --git a/tools/moltemplate/moltemplate/ttree_lex.py b/tools/moltemplate/moltemplate/ttree_lex.py
index e29d4bc35b55d0bf70140cbdf2a65fbdf19a49e9..e93ca5bbd2d697c0757aa23298e848ddcf8fbf07 100644
--- a/tools/moltemplate/moltemplate/ttree_lex.py
+++ b/tools/moltemplate/moltemplate/ttree_lex.py
@@ -1,6 +1,7 @@
# -*- coding: iso-8859-1 -*-
-
+### -*- coding: utf-8 -*-
# Author: Andrew Jewett (jewett.aij at g mail)
+# http://www.moltemplate.org
# http://www.chem.ucsb.edu/~sheagroup
# License: 3-clause BSD License (See LICENSE.TXT)
# Copyright (c) 2012, Regents of the University of California
@@ -43,7 +44,8 @@ __all__ = ["TtreeShlex",
"SafelyEncodeString",
"RemoveOuterQuotes",
"MaxLenStr",
- "HasWildCard",
+ "HasWildcard",
+ "MatchesPattern",
#"IsRegex",
"InputError",
"ErrorLeader",
@@ -93,6 +95,10 @@ class TtreeShlex(object):
self.commenters = '#'
self.wordchars = ('abcdfeghijklmnopqrstuvwxyz'
'ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789_')
+ #if self.posix:
+ # self.wordchars += ('ßàáâãäåæçèéêëìíîïðñòóôõöøùúûüýþÿ'
+ # 'ÀÁÂÃÄÅÆÇÈÉÊËÌÍÎÏÐÑÒÓÔÕÖØÙÚÛÜÝÞ')
+
if self.posix:
self.wordchars += ('��������������������������������'
'������������������������������')
@@ -650,7 +656,7 @@ def MaxLenStr(s1, s2):
# """
# return (len(pat)>=2) and (pat[0]=='/') and (pat[-1] == '/')
-def HasWildCard(pat):
+def HasWildcard(pat):
"""
Returns true if a string (pat) contains a '*' or '?' character.
@@ -658,7 +664,7 @@ def HasWildCard(pat):
return (pat.find('*') != -1) or (pat.find('?') != -1)
-# def HasWildCard(pat):
+# def HasWildcard(pat):
# """
# Returns true if a string (pat) contains a non-backslash-protected
# * or ? character.
@@ -693,7 +699,7 @@ def MatchesPattern(s, pattern):
# return False
# new code:
# uses precompiled regular expressions (See "pattern.search" below)
- if HasWildCard(pattern):
+ if HasWildcard(pattern):
if not fnmatch.fnmatchcase(s, pattern):
return False
elif s != pattern:
@@ -1194,7 +1200,10 @@ def SplitTemplate(ltmpl, delim, delete_blanks=False):
token_ltmpl = []
i = 0
while i < len(ltmpl):
+
entry = ltmpl[i]
+ #sys.stderr.write('ltmpl['+str(i)+'] = '+str(entry)+'\n')
+
if isinstance(entry, TextBlock):
# if hasattr(entry, 'text'):
prev_src_loc = entry.srcloc
diff --git a/tools/moltemplate/moltemplate/ttree_matrix_stack.py b/tools/moltemplate/moltemplate/ttree_matrix_stack.py
index 9c45fdc48004df95079b345d888516a2b9c3158e..ba69cf7de7f1bf4b37ec37ee537df2f84795c3f3 100644
--- a/tools/moltemplate/moltemplate/ttree_matrix_stack.py
+++ b/tools/moltemplate/moltemplate/ttree_matrix_stack.py
@@ -1,4 +1,5 @@
# Author: Andrew Jewett (jewett.aij@gmail.com)
+# http://www.moltemplate.org
# http://www.chem.ucsb.edu/~sheagroup
# License: 3-clause BSD License (See LICENSE.TXT)
# Copyright (c) 2012, Regents of the University of California
@@ -8,12 +9,19 @@ import random, math
from collections import deque
from array import array
+#try:
+# from StringIO import StringIO
+#except ImportError:
+# from io import StringIO
+
try:
from .ttree_lex import InputError, ErrorLeader, OSrcLoc
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from ttree_lex import InputError, ErrorLeader, OSrcLoc
+
+
def MultMat(dest, A, B):
""" Multiply two matrices together. Store result in "dest".
@@ -27,6 +35,21 @@ def MultMat(dest, A, B):
for k in range(0, K):
dest[i][j] += A[i][k] * B[k][j]
+def Transpose(M):
+ return [ [M[j][i] for j in range(0, len(M))]
+ for i in range(0, len(M[0])) ]
+
+
+def TransposeInPlace(M):
+ N = len(M)
+ for i in range(0, N):
+ for j in range(0, i):
+ M_ij = M[i][j]
+ M_ji = M[j][i]
+ M[i][j] = M_ji
+ M[j][i] = M_ij
+
+
def MatToStr(M):
strs = []
@@ -381,6 +404,51 @@ class AffineStack(object):
AffineCompose(Mtmp, moveCentBack, Mdest)
CopyMat(Mdest, Mtmp)
+ elif ((transform_str.find('quat(') == 0) or
+ (transform_str.find('quatT(') == 0)):
+ i_paren_close = transform_str.find(')')
+ if i_paren_close == -1:
+ i_paren_close = len(transform_str)
+ args = transform_str[5:i_paren_close].split(',')
+ center_v = None
+ if (len(args) == 7):
+ center_v = [float(args[4]), float(args[5]), float(args[6])]
+ elif (len(args) != 4):
+ raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
+ ' Invalid command: \"' + transform_str + '\"\n'
+ ' This command requires either 4 or 7 numerical arguments. Either:\n'
+ ' rot(angle, axisX, axisY, axiZ) or \n'
+ ' rot(angle, axisX, axisY, axiZ, centerX, centerY, centerZ)')
+ M[0][3] = 0.0 # RotMatAXYZ() only modifies 3x3 submatrix of M
+ M[1][3] = 0.0 # The remaining final column must be zeroed by hand
+ M[2][3] = 0.0
+ q = (float(args[0]),
+ float(args[1]),
+ float(args[2]),
+ float(args[3]))
+ Quaternion2Matrix(q, M)
+ if (transform_str.find('quatT(') == 0):
+ TransposeInPlace(M)
+ if (center_v == None):
+ AffineCompose(Mtmp, M, Mdest)
+ CopyMat(Mdest, Mtmp)
+ else:
+ # Move "center_v" to the origin
+ moveCentToOrig = [[1.0, 0.0, 0.0, -center_v[0]],
+ [0.0, 1.0, 0.0, -center_v[1]],
+ [0.0, 0.0, 1.0, -center_v[2]]]
+ AffineCompose(Mtmp, moveCentToOrig, Mdest)
+ CopyMat(Mdest, Mtmp)
+ # Rotate the coordinates (relative to the origin)
+ AffineCompose(Mtmp, M, Mdest) # M is the rotation matrix
+ CopyMat(Mdest, Mtmp)
+ # Move the origin back to center_v
+ moveCentBack = [[1.0, 0.0, 0.0, center_v[0]],
+ [0.0, 1.0, 0.0, center_v[1]],
+ [0.0, 0.0, 1.0, center_v[2]]]
+ AffineCompose(Mtmp, moveCentBack, Mdest)
+ CopyMat(Mdest, Mtmp)
+
# # elif transform_str.find('rotcm(') == 0:
# # assert(xcm != None)
# # i_paren_close = transform_str.find(')')
@@ -585,6 +653,34 @@ class AffineStack(object):
# # AffineCompose(Mtmp, moveCmBack, Mdest)
# # CopyMat(Mdest, Mtmp)
+ #elif transform_str.find('read_xyz(') == 0:
+ # i_paren_close = transform_str.find(')')
+ # if i_paren_close == -1:
+ # i_paren_close = len(transform_str)
+ # args = transform_str[4:i_paren_close].split(',')
+ # if (len(args) != 1):
+ # raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
+ # ' Invalid command: \"' + transform_str + '\"\n'
+ # ' This command expects the name of a file in XYZ format.\n')
+ # file_name = args[0]
+ # if (not file_name in coord_files):
+ # f = open(file_name, 'r')
+ # f.close()
+ # f.readline() # skip the first 2 lines
+ # f.readline() # of an .xyz file (header)
+ # for line in f:
+ # tokens = line.split()
+ # if (len(tokens) != 3) and (len(tokens) != 0):
+ # raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
+ # ' Invalid command: \"' + transform_str + '\"\n'
+ # ' This command expects the name of a file in XYZ format.\n')
+ # crds.append((float(tokens[0]),
+ # float(tokens[1]),
+ # float(tokens[2]))
+ # self.coord_files[file_name] = crds
+ # else:
+ # crds = self.coord_files[file_name]
+
else:
raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n'
' Unknown transformation command: \"' + transform_str + '\"\n')
@@ -601,6 +697,7 @@ class MultiAffineStack(object):
self.stacks = None
self.M = None
self.error_if_substack_empty = False
+ self.coord_files = {}
self.Clear()
def Clear(self):
@@ -610,6 +707,7 @@ class MultiAffineStack(object):
self.stacks = deque([])
self.M = self.tot_stack.M
self.error_if_substack_empty = False
+ self.coord_files = {}
def _Update(self):
self.tot_stack.Clear()
@@ -793,6 +891,70 @@ def RotMatAXYZ(dest, angle, axis_x, axis_y, axis_z):
# RotMatAXYZ(r, 90.0, 0.0, 0.0, 1.0)
+def Quaternion2Matrix(q, M):
+ "convert a quaternion (q) to a 3x3 rotation matrix (M)"""
+
+ M[0][0] = (q[0]*q[0])-(q[1]*q[1])-(q[2]*q[2])+(q[3]*q[3])
+ M[1][1] = -(q[0]*q[0])+(q[1]*q[1])-(q[2]*q[2])+(q[3]*q[3])
+ M[2][2] = -(q[0]*q[0])-(q[1]*q[1])+(q[2]*q[2])+(q[3]*q[3])
+ M[0][1] = 2*(q[0]*q[1] - q[2]*q[3]);
+ M[1][0] = 2*(q[0]*q[1] + q[2]*q[3]);
+ M[1][2] = 2*(q[1]*q[2] - q[0]*q[3]);
+ M[2][1] = 2*(q[1]*q[2] + q[0]*q[3]);
+ M[0][2] = 2*(q[0]*q[2] + q[1]*q[3]);
+ M[2][0] = 2*(q[0]*q[2] - q[1]*q[3]);
+
+
+
+def Matrix2Quaternion(M, q):
+ """convert a 3x3 rotation matrix (M) to a quaternion (q)
+ http://www.euclideanspace.com/maths/geometry/rotations/conversions/matrixToQuaternion/
+ """
+ tr = M[0][0] + M[1][1] + M[2][2]
+ if tr > 0:
+ S = math.sqrt(tr+1.0) * 2 # S=4*qw
+ qw = 0.25 * S
+ qx = (M[2][1] - M[1][2]) / S
+ qy = (M[0][2] - M[2][0]) / S
+ qz = (M[1][0] - M[0][1]) / S
+ elif (M[0][0] > M[1][1]) and (M[0][0] > M[2][2]):
+ S = math.sqrt(1.0 + M[0][0] - M[1][1] - M[2][2]) * 2 # S=4*qx
+ qw = (M[2][1] - M[1][2]) / S
+ qx = 0.25 * S
+ qy = (M[0][1] + M[1][0]) / S
+ qz = (M[0][2] + M[2][0]) / S
+ elif (M[1][1] > M[2][2]):
+ S = math.sqrt(1.0 + M[1][1] - M[0][0] - M[2][2]) * 2 # S=4*qy
+ qw = (M[0][2] - M[2][0]) / S
+ qx = (M[0][1] + M[1][0]) / S
+ qy = 0.25 * S
+ qz = (M[1][2] + M[2][1]) / S
+ else:
+ S = math.sqrt(1.0 + M[2][2] - M[0][0] - M[1][1]) * 2 # S=4*qz
+ qw = (M[1][0] - M[0][1]) / S
+ qx = (M[0][2] + M[2][0]) / S
+ qy = (M[1][2] + M[2][1]) / S
+ qz = 0.25 * S
+ q[0] = qw
+ q[1] = qx
+ q[2] = qy
+ q[3] = qz
+
+
+def MultQuat(dest, q1, q2):
+ """ multiply 2 quaternions and store the result in "qdest"
+ (q1[0] + i*q1[1] + j*q1[2] + k*q1[3])
+ *
+ (q2[0] + i*q2[1] + j*q3[2] + k*q3[3])
+ https://en.wikipedia.org/wiki/Quaternion#Hamilton_product
+ """
+ dest[0] = q1[0]*q2[0] - q1[1]*q2[1] - q1[2]*q2[2] - q1[3]*q2[3]
+ dest[1] = q1[0]*q2[1] + q1[1]*q2[0] + q1[2]*q2[3] - q1[3]*q2[2]
+ dest[2] = q1[0]*q2[2] - q1[1]*q2[3] + q1[2]*q2[0] + q1[3]*q2[1]
+ dest[3] = q1[0]*q2[3] + q1[1]*q2[2] - q1[2]*q2[1] + q1[3]*q2[0]
+
+
+
def CrossProd(dest, A, B):
dest[0] = (A[1] * B[2] - B[1] * A[2])
dest[1] = (A[2] * B[0] - B[2] * A[0])
diff --git a/tools/moltemplate/moltemplate/ttree_render.py b/tools/moltemplate/moltemplate/ttree_render.py
index f59a04aeb52fa2915f3a576ea42626aa6e61470a..15b26a2e70f53d6ccf6873e264613c0af75522ad 100755
--- a/tools/moltemplate/moltemplate/ttree_render.py
+++ b/tools/moltemplate/moltemplate/ttree_render.py
@@ -21,7 +21,7 @@ import gc
try:
from .ttree import ExtractFormattingCommands
from .ttree_lex import SplitQuotedString, InputError, TemplateLexer
-except (SystemError, ValueError):
+except (ImportError, SystemError, ValueError):
# not installed as a package
from ttree import ExtractFormattingCommands
from ttree_lex import SplitQuotedString, InputError, TemplateLexer
@@ -31,11 +31,14 @@ g_filename = __file__.split('/')[-1]
g_module_name = g_filename
if g_filename.rfind('.py') != -1:
g_module_name = g_filename[:g_filename.rfind('.py')]
-g_date_str = '2016-12-21'
-g_version_str = '0.2.0'
+g_date_str = '2017-11-04'
+g_version_str = '0.2.2'
g_program_name = g_filename
#sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
+
+
+
def main():
try:
if (len(sys.argv) != 2):
@@ -79,21 +82,43 @@ def main():
assert(isinstance(entry, str))
if ((len(entry) > 1) and (entry[0] in lex.var_delim)):
+
+ if ((len(entry) >= 3) and
+ (entry[1] == '{') and
+ (entry[-1] == '}')):
+ entry = entry[0] + entry[2:-1]
+
if '.' in entry:
ic = entry.find('.')
var_name = entry[:ic]
var_suffix = entry[ic:]
+ if not var_suffix[0:7] in ('.ljust(', '.rjust('):
+ var_name = entry
+ var_suffix = ''
else:
var_name = entry
var_suffix = ''
- var_name = entry
if var_name not in assignments:
- raise(InputError('Error(' + g_program_name + ')'
- #' at '+ErrorLeader(var_ref.src_loc.infile,
- # var_ref.src_loc.lineno)+
- ' unknown variable:\n'
- ' \"' + var_name + '\"\n'))
+ #COMMENTING OUT:
+ #raise(InputError('Error(' + g_program_name + ')'
+ # #' at '+ErrorLeader(var_ref.src_loc.infile,
+ # # var_ref.src_loc.lineno)+
+ # ' unknown variable:\n'
+ # ' \"' + var_name + '\"\n'))
+ # ...actually don't raise an error message:
+ # Actually there are some legitimate reaons this could occur.
+ # Some users want to put LAMMPS-style variables in the
+ # write_once() {...} text blocks in their moltemplate files.
+ # Variables in both LAMMPS and moltemplate contain $ characters,
+ # and this script gets confused. Better to just ignore it
+ # when this happens instead of printing an error message.
+ # Just leave the text alone and print the variable name.
+ #
+ # Do this by substituting the variable's name as it's value:
+
+ var_value = var_name
+
else:
var_value = assignments[var_name]
diff --git a/tools/moltemplate/setup.py b/tools/moltemplate/setup.py
index 30e835de0c649e97c1e4df9d691364091db034bf..925850a49e158519c1f5bcfe5b748469cae27344 100644
--- a/tools/moltemplate/setup.py
+++ b/tools/moltemplate/setup.py
@@ -4,7 +4,12 @@ setup(
name='moltemplate',
- packages=['moltemplate', 'moltemplate/nbody_alt_symmetry'],
+ packages=['moltemplate',
+ 'moltemplate.nbody_alt_symmetry'],
+
+ package_dir={'moltemplate': 'moltemplate'}, #.py files are in "moltemplate/"
+
+ package_data={'moltemplate': ['force_fields/*.lt']}, #.lt files are in "moltemplate/force_fields/"
description='A general cross-platform text-based molecule builder for LAMMPS',
@@ -14,9 +19,9 @@ setup(
url='https://github.com/jewettaij/moltemplate',
- download_url='https://github.com/jewettaij/moltemplate/archive/v2.3.7.zip',
+ download_url='https://github.com/jewettaij/moltemplate/archive/v2.8.6.zip',
- version='2.3.7',
+ version='2.8.6',
keywords=['simulation', 'LAMMPS', 'molecule editor', 'molecule builder',
'ESPResSo'],
@@ -32,7 +37,13 @@ setup(
'License :: OSI Approved :: BSD License',
'Operating System :: MacOS :: MacOS X',
'Operating System :: POSIX :: Linux',
- 'Operating System :: Microsoft :: Windows'],
+ 'Operating System :: Microsoft :: Windows',
+ 'Programming Language :: Python',
+ 'Programming Language :: Unix Shell',
+ 'Topic :: Scientific/Engineering :: Chemistry',
+ 'Topic :: Scientific/Engineering :: Physics',
+ 'Topic :: Multimedia :: Graphics :: 3D Modeling',
+ 'Intended Audience :: Science/Research'],
scripts=['moltemplate/scripts/moltemplate.sh',
'moltemplate/scripts/cleanup_moltemplate.sh',
@@ -58,13 +69,13 @@ setup(
'nbody_reorder_atoms.py=moltemplate.nbody_reorder_atoms:main',
'pdbsort.py=moltemplate.pdbsort:main',
'postprocess_input_script.py=moltemplate.postprocess_input_script:main',
+ 'postprocess_coeffs.py=moltemplate.postprocess_coeffs:main',
'raw2data.py=moltemplate.raw2data:main',
'remove_duplicate_atoms.py=moltemplate.remove_duplicate_atoms:main',
'remove_duplicates_nbody.py=moltemplate.remove_duplicates_nbody:main',
'renumber_DATA_first_column.py=moltemplate.renumber_DATA_first_column:main']},
- package_data={'moltemplate': ['force_fields/*.lt']},
- # install_requires=['numpy', 'scipy', 'biopython'],
+ # install_requires=['numpy', 'scipy'],
setup_requires=['pytest-runner'],
tests_require=['pytest'],
zip_safe=True,