From 9e9d9d5aa541d0f484929b5d38cf7d98277307aa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 21 Nov 2016 11:34:42 -0500
Subject: [PATCH] update bundled version of moltemplate to v1.40
---
.../ethylene+benzene/README.TXT | 24 -
.../alkane_chain_single/README.TXT | 78 -
.../alkane_chain_single/README_setup.sh | 36 -
.../moltemplate_files/ch2group.lt | 55 -
.../moltemplate_files/ch3group.lt | 58 -
.../ethylene+benzene/README_setup.sh | 34 -
.../ethylene+benzene_PACKMOL/README.TXT | 24 -
.../ethylene+benzene_PACKMOL/README_setup.sh | 44 -
.../force_field_OPLSAA/hexadecane/README.TXT | 81 -
.../hexadecane/README_setup.sh | 34 -
.../hexadecane/moltemplate_files/ch2group.lt | 55 -
.../hexadecane/moltemplate_files/ch3group.lt | 58 -
.../force_field_OPLSAA/methane/README.TXT | 33 -
.../force_field_OPLSAA/methane/README_run.sh | 39 -
.../methane/README_setup.sh | 36 -
.../waterSPCE+methane/README_run.sh | 39 -
.../waterSPCE+methane/README_setup.sh | 36 -
.../waterSPC_using_OPLSAA/README_setup.sh | 36 -
.../oplsaa_lt_generator/AUTHOR.TXT | 3 -
.../nanotube+water/run.in.npt | 104 -
.../README_setup.sh | 4 -
.../moltemplate_files/system.lt | 2 +-
.../abstract_translocation/run.in.npt | 122 +-
.../abstract_translocation/run.in.nvt | 4 +
.../force_field_AMBER/WARNING.TXT | 0
.../force_field_AMBER/benzene/README.TXT | 10 +
.../force_field_AMBER/benzene/README_run.sh | 0
.../benzene}/README_setup.sh | 6 -
.../benzene/README_visualize.txt | 0
.../benzene/moltemplate_files/benzene.lt | 4 +-
.../benzene/moltemplate_files/system.lt | 0
.../README_remove_irrelevant_info.sh | 0
.../force_field_AMBER/benzene/run.in.npt | 0
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.../ethylene+benzene/README.TXT | 13 +
.../ethylene+benzene/README_run.sh | 0
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.../ethylene+benzene/README_visualize.txt | 0
.../ethylene+benzene/images/benzene.jpg | Bin
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.../moltemplate_files/benzene.lt | 4 +-
.../oplsaa_subset.prm | 0
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.../README_remove_irrelevant_info.sh | 0
.../ethylene+benzene/run.in.npt | 0
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.../force_field_AMBER/hexadecane/README.TXT | 2 +-
.../hexadecane/README_run.sh | 0
.../hexadecane}/README_setup.sh | 6 -
.../hexadecane/README_visualize.txt | 0
.../force_field_AMBER/hexadecane/WARNING.TXT | 0
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.../README_remove_irrelevant_info.sh | 0
.../force_field_AMBER/hexadecane/run.in.npt | 0
.../force_field_AMBER/hexadecane/run.in.nvt | 0
.../waterTIP3P+isobutane/README.TXT | 22 +-
.../waterTIP3P+isobutane/README_run.sh | 0
.../waterTIP3P+isobutane}/README_setup.sh | 6 -
.../waterTIP3P+isobutane/README_visualize.txt | 0
.../waterTIP3P+isobutane/images/isobutane.jpg | Bin
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.../moltemplate_files/isobutane.lt | 4 +-
.../moltemplate_files/system.lt | 5 +-
.../README_remove_irrelevant_info.sh | 0
.../waterTIP3P+isobutane/run.in.npt | 0
.../waterTIP3P+isobutane/run.in.nvt | 0
.../force_field_OPLSAA/WARNING.TXT | 3 +-
.../alkane_chain_single/README.TXT | 40 +
.../alkane_chain_single/README_run.sh | 34 +
.../alkane_chain_single/README_setup.sh | 26 +
.../alkane_chain_single/README_visualize.txt | 0
.../alkane_chain_single/images/ch2_ry90.jpg | Bin
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.../moltemplate_files/alkane50.lt | 0
.../moltemplate_files/ch2group.lt | 82 +
.../moltemplate_files/ch3group.lt | 83 +
.../oplsaa_lt_generator}/AUTHOR.TXT | 0
.../oplsaa_lt_generator/README.TXT | 0
.../oplsaa_lt_generator/oplsaa_subset.prm | 0
.../moltemplate_files/system.lt | 0
.../alkane_chain_single/run.in.min | 0
.../alkane_chain_single/run.in.nvt | 0
.../ethylene+benzene/README.TXT | 3 +-
.../ethylene+benzene}/README_run.sh | 7 +-
.../ethylene+benzene/README_setup.sh | 26 +
.../ethylene+benzene/README_visualize.txt | 0
.../ethylene+benzene/images/benzene.jpg | Bin
.../ethylene+benzene_box80x80x80_LR.jpg | Bin
.../ethylene+benzene/images/ethylene.jpg | Bin
.../moltemplate_files/benzene.lt | 0
.../moltemplate_files/ethylene.lt | 0
.../oplsaa_lt_generator/AUTHOR.TXT | 0
.../oplsaa_lt_generator/README.TXT | 0
.../minimal_versions/README.TXT | 0
.../oplsaa_subset_minimal.prm | 0
.../oplsaa_subset_simplified.prm | 0
.../oplsaa_lt_generator/oplsaa_subset.prm | 0
.../moltemplate_files/system.lt | 1 -
.../ethylene+benzene/run.in.npt | 0
.../ethylene+benzene/run.in.nvt | 0
.../ethylene+benzene_PACKMOL}/README.TXT | 3 +-
.../ethylene+benzene_PACKMOL}/README_run.sh | 7 +-
.../ethylene+benzene_PACKMOL/README_setup.sh | 37 +
.../README_visualize.txt | 0
.../images/benzene.jpg | Bin
.../ethylene+benzene_box80x80x80_LR.jpg | Bin
.../images/ethylene.jpg | Bin
.../moltemplate_files/benzene.lt | 0
.../moltemplate_files/ethylene.lt | 0
.../oplsaa_lt_generator/AUTHOR.TXT | 0
.../oplsaa_lt_generator/README.TXT | 0
.../minimal_versions/README.TXT | 0
.../oplsaa_subset_minimal.prm | 0
.../oplsaa_subset_simplified.prm | 0
.../oplsaa_lt_generator/oplsaa_subset.prm | 0
.../moltemplate_files/system.lt | 0
.../moltemplate_files/system.xyz | 0
.../packmol_files/README.TXT | 0
.../packmol_files/benzene.xyz | 0
.../packmol_files/ethylene.xyz | 0
.../packmol_files/mix_ethylene+benzene.inp | 0
.../ethylene+benzene_PACKMOL/run.in.npt | 0
.../ethylene+benzene_PACKMOL/run.in.nvt | 0
.../force_field_OPLSAA/hexadecane/README.TXT | 43 +
.../hexadecane/README_run.sh | 7 +-
.../hexadecane/README_setup.sh | 29 +
.../hexadecane/README_visualize.txt | 0
.../force_field_OPLSAA/hexadecane/WARNING.TXT | 0
.../images/hexadecane_12x12x2_t=0_LR.jpg | Bin
.../hexadecane_12x12x2_t=10ps_npt_LR.jpg | Bin
.../hexadecane/images/hexadecane_LR.jpg | Bin
.../hexadecane/moltemplate_files/ch2group.lt | 82 +
.../hexadecane/moltemplate_files/ch3group.lt | 83 +
.../moltemplate_files/hexadecane.lt | 0
.../oplsaa_lt_generator/AUTHOR.TXT | 0
.../oplsaa_lt_generator/README.TXT | 0
.../oplsaa_lt_generator/oplsaa_subset.prm | 0
.../hexadecane/moltemplate_files/system.lt | 0
.../force_field_OPLSAA/hexadecane/run.in.npt | 0
.../force_field_OPLSAA/hexadecane/run.in.nvt | 0
.../force_field_OPLSAA/methane/README.TXT | 24 +
.../methane}/README_run.sh | 7 +-
.../methane/README_setup.sh | 28 +
.../methane/README_visualize.txt | 0
.../methane/moltemplate_files/methane.lt | 0
.../oplsaa_lt_generator/AUTHOR.TXT | 0
.../oplsaa_lt_generator/README.TXT | 0
.../oplsaa_lt_generator/oplsaa_subset.prm | 0
.../methane/moltemplate_files/system.lt | 0
.../force_field_OPLSAA/methane/run.in.npt | 0
.../force_field_OPLSAA/methane/run.in.nvt | 0
.../waterSPCE+methane/README.TXT | 11 +-
.../waterSPCE+methane/README_run.sh | 34 +
.../waterSPCE+methane/README_setup.sh | 28 +
.../waterSPCE+methane/README_visualize.txt | 0
.../moltemplate_files/methane.lt | 0
.../oplsaa_lt_generator/AUTHOR.TXT | 0
.../oplsaa_lt_generator/README.TXT | 0
.../oplsaa_lt_generator/oplsaa_subset.prm | 0
.../moltemplate_files/spce.lt | 0
.../moltemplate_files/system.lt | 0
.../waterSPCE+methane/run.in.npt | 0
.../waterSPCE+methane/run.in.nvt | 0
.../waterSPC_using_OPLSAA/README.TXT | 0
.../waterSPC_using_OPLSAA/README_run.sh | 6 -
.../waterSPC_using_OPLSAA/README_setup.sh | 28 +
.../README_visualize.txt | 0
.../TEST_density_estimate.txt | 3 +-
.../oplsaa_lt_generator/AUTHOR.TXT | 0
.../oplsaa_lt_generator/README.TXT | 0
.../oplsaa_lt_generator/oplsaa_subset.prm | 0
.../moltemplate_files/spc.lt | 0
.../moltemplate_files/system.lt | 0
.../waterSPC_using_OPLSAA/run.in.npt | 0
.../waterSPC_using_OPLSAA/run.in.nvt | 0
.../propane/README.TXT | 21 +
.../propane/README_run.sh | 34 +
.../propane/README_setup.sh | 33 +
.../propane}/README_visualize.txt | 0
.../propane/moltemplate_files/propane.lt | 31 +
.../propane/moltemplate_files/system.lt | 37 +
.../propane/run.in.npt | 43 +
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.../aluminum_crystal_strain/README.TXT | 0
.../aluminum_crystal_strain/README_setup.sh | 0
.../README_visualize.txt | 0
.../images/AlCell_LR.jpg | Bin
.../images/AlCrystal10x10x10_t=0steps_LR.jpg | Bin
.../AlCrystal10x10x10_t=20000steps_LR.jpg | Bin
.../moltemplate_files/README.sh | 0
.../moltemplate_files/al_cell.lt | 0
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.../aluminum_crystal_strain/run.in | 0
.../ice_crystal/README_run.sh | 0
.../ice_crystal/README_setup.sh | 0
.../ice_crystal/README_visualize.txt | 0
.../images/ice_rect8_crystal_3x2x2_LR.jpg | Bin
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.../ice_crystal/moltemplate_files/spce.lt | 0
.../moltemplate_files}/spce_ice_rect16.lt | 0
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.../ice_crystal/run.in.npt | 0
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.../nanotube+water/README.TXT | 0
.../README_realistic_junctions.txt | 0
.../nanotube+water/README_run.sh | 0
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.../nanotube+water/README_visualize.txt | 0
.../images/graphene_unit_cell.jpg | Bin
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.../moltemplate_files/README.sh | 4 +-
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.../waterSPCE+Na+Cl/README_visualize.txt | 87 +
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tools/moltemplate/moltemplate_manual.pdf | Bin 720204 -> 716411 bytes
tools/moltemplate/src/bonds_by_type.py | 21 +-
tools/moltemplate/src/chargepairs_by_type.py | 389 +
tools/moltemplate/src/dump2data.py | 0
tools/moltemplate/src/extract_lammps_data.py | 0
tools/moltemplate/src/ltemplify.py | 2 +-
tools/moltemplate/src/lttree.py | 0
tools/moltemplate/src/lttree_check.py | 13 +-
tools/moltemplate/src/lttree_postprocess.py | 0
tools/moltemplate/src/moltemplate.sh | 151 +-
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tools/moltemplate/src/nbody_by_type.py | 0
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tools/moltemplate/src/ttree_render.py | 0
310 files changed, 12021 insertions(+), 1169 deletions(-)
delete mode 100644 tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README.TXT
delete mode 100644 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README.TXT
delete mode 100755 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh
delete mode 100644 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt
delete mode 100644 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt
delete mode 100755 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_setup.sh
delete mode 100644 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT
delete mode 100755 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh
delete mode 100644 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README.TXT
delete mode 100755 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_setup.sh
delete mode 100644 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
delete mode 100644 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt
delete mode 100644 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README.TXT
delete mode 100755 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_run.sh
delete mode 100755 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_setup.sh
delete mode 100755 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh
delete mode 100755 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh
delete mode 100755 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh
delete mode 100644 tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
delete mode 100644 tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.npt
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/WARNING.TXT (100%)
create mode 100644 tools/moltemplate/examples/force_field_AMBER/benzene/README.TXT
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/benzene/README_run.sh (100%)
rename tools/moltemplate/examples/{all_atom_examples/force_field_AMBER/hexadecane => force_field_AMBER/benzene}/README_setup.sh (78%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/benzene/README_visualize.txt (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/benzene/moltemplate_files/benzene.lt (95%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/benzene/moltemplate_files/system.lt (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/benzene/run.in.npt (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/benzene/run.in.nvt (100%)
create mode 100644 tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README.TXT
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/ethylene+benzene/README_run.sh (100%)
rename tools/moltemplate/examples/{all_atom_examples/force_field_AMBER/waterTIP3P+isobutane => force_field_AMBER/ethylene+benzene}/README_setup.sh (78%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/ethylene+benzene/README_visualize.txt (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/ethylene+benzene/images/benzene.jpg (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/ethylene+benzene/images/ethylene.jpg (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt (92%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt (89%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/ethylene+benzene/run.in.npt (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/ethylene+benzene/run.in.nvt (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/hexadecane/README.TXT (96%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/hexadecane/README_run.sh (100%)
rename tools/moltemplate/examples/{all_atom_examples/force_field_AMBER/benzene => force_field_AMBER/hexadecane}/README_setup.sh (78%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/hexadecane/README_visualize.txt (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/hexadecane/WARNING.TXT (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg (100%)
rename tools/moltemplate/examples/{all_atom_examples => }/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg (100%)
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README.TXT
deleted file mode 100644
index 32252bad09..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README.TXT
+++ /dev/null
@@ -1,24 +0,0 @@
-
-This is an example of how to use the OPLSAA force-field in LAMMPS
-(using moltemplate.sh and Jason Lambert's oplsaa_moltemplate.py conversion tool)
-
-This example also shows how to use moltemplate in combination with PACKMOL.
-(PACKMOL is a useful program for generating atomic coordinates. In this example,
- moltemplate.sh is only used to create the topology, force-field and charges,
- and PACKMOL generates the coordinates, which moltemplate reads (in "step 1").
- Moltemplate can also be used for generating atomic coordinates, especially
- for mixing many small molecules together, as we do in this example. However
- I wanted to demonstrate how to combine PACKMOL with moltemplate.sh.
- In some other scenarios, such as protein solvation, PACKMOL does a much
- better job than moltemplate.)
-
-As of 2014-4-06, 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
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README.TXT
deleted file mode 100644
index dfbbda86df..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README.TXT
+++ /dev/null
@@ -1,78 +0,0 @@
-This example is a simple simulation of a long alkane chain,
-in a vacuum at room temperature using the OPLSAA force field.
-
-
-NOTE: This particular file contains instructions for how to build molecules
- using the OPLSAA force-field. However, moltemplate is not limited to
- OPLSAA. Moltemplate allows users to access any of the force-field
- styles available in LAMMPS (including custom, user-defined force-fields).
-
-
--------- INSTRUCTIONS FOR USING OPLSAA WITH YOUR OWN MOLECULES: --------
-
-1) Download the "oplsaa.prm" file containing the OPLSAA force field
-parameters. I do not have permission to distribute this file,
-but you can download the latest version from one of these URLS:
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
-
-2) Create the "oplsaa_subset.prm" file by making a copy of the "oplsaa.prm"
-file, renaming it to "oplsaa_subset.prm", and deleting the atoms you don't need.
-For example, if you are building a simple alkane chain, you would delete every
-line beginning with the word "atom", except for these three lines:
-
-atom 80 13 CT "Alkane CH3-" 6 12.011 4
-atom 81 13 CT "Alkane -CH2-" 6 12.011 4
-atom 85 46 HC "Alkane H-C" 1 1.008 1
-
-(Leave the rest of the file unmodified.)
-
-
-3) Create the "oplsaa.lt" file using this command:
-
-oplsaa_moltemplate.py oplsaa_subset.prm
-
- (Credit to Jasen Lambert for contributing this useful script.)
-
-
-4) Create the "system.data", "system.in.init", and "system.in.settings"
-files which LAMMPS will read by running:
-
-moltemplate.sh system.lt
-
-
-5)
-To run LAMMPS, you must make sure LAMMPS was built with the "USER-MISC" package.
-(because oplsaa_moltemplate.py uses dihedral_style fourier)
-To do this, type "make yes-user-misc" before compiling LAMMPS.
- http://lammps.sandia.gov/doc/Section_start.html#start_3
-
-
-6) Run LAMMPS in this order:
-
-lmp_g++ -i run.in.min # minimize the energy (to avoid atom overlap) before...
-lmp_g++ -i run.in.nvt # running the simulation at constant temperature
-
-(Replace "lmp_g++" with the name of the LAMMPS executable you are using.)
-
----- Details ----
-
-The "Alkane50" 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 "alkane50.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 { ...
-Alkane50 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 molecule examples which come with moltemplate do this.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh
deleted file mode 100755
index 2c3c217135..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh
+++ /dev/null
@@ -1,36 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# You must define your MOLTEMPLATE_PATH environment variable
-# and set it to the "common" subdirectory of your moltemplate distribution.
-# (See the "Installation" section in the moltemplate manual.)
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
- # Create the "oplsaa.lt" file which moltemplate will need
-
- cd oplsaa_lt_generator/
- oplsaa_moltemplate.py oplsaa_subset.prm
- mv -f oplsaa.lt ..
- cd ..
-
- # run moltemplate
-
- moltemplate.sh 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/
-
- # Optional:
- # Delete the "oplsaa.lt" file:
- rm -f oplsaa.lt
-
-
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt
deleted file mode 100644
index 42f934fdd0..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt
+++ /dev/null
@@ -1,55 +0,0 @@
-
-import "oplsaa.lt" # <-- defines the "OPLSAA" force field
-
-
-CH2 inherits OPLSAA {
-
- # atom-id mol-id atom-type charge x y z
-
- write("Data Atoms") {
- $atom:C $mol:... @atom:81 0.00 0.000 0.000 0.000
- $atom:H1 $mol:... @atom:85 0.00 0.000 0.63104384422426 0.892430762954
- $atom:H2 $mol:... @atom:85 0.00 0.000 0.63104384422426 -0.892430762954
- }
-
- # Atom type numbers (@atom:80,@atom:85) are defined in "oplsaa.lt". Excerpt:
- # @atom:80 12.011 #CT "Alkane CH3-" 6 partial charge=-0.18
- # @atom:81 12.011 #CT "Alkane -CH2-" 6 partial charge=-0.12
- # @atom:85 1.008 #HC "Alkane H-C" 1 partial charge=0.06
- # In this example, atomic charges are generated by atom type (according to
- # rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
- # The "..." in "$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.
-
- # Now specify which pairs of atoms are bonded:
- 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)
-
-
-
-
-######### (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_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt
deleted file mode 100644
index 7bb5794b91..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt
+++ /dev/null
@@ -1,58 +0,0 @@
-
-import "oplsaa.lt" # <-- defines the "OPLSAA" force field
-
-
-CH3 inherits OPLSAA {
-
- # atom-id mol-id atom-type charge x y z
-
- write("Data Atoms") {
- $atom:C $mol:... @atom:80 0.00 0.000000 0.000000 0.000000
- $atom:H1 $mol:... @atom:85 0.00 0.000000 0.6310438442242609 0.8924307629540046
- $atom:H2 $mol:... @atom:85 0.00 0.000000 0.6310438442242609 -0.8924307629540046
- $atom:H3 $mol:... @atom:85 0.00 -0.8924307629540046 -0.6310438442242609 0.000000
- }
-
- # Atom type numbers (@atom:80,@atom:85) are defined in "oplsaa.lt". Excerpt:
- # @atom:80 12.011 #CT "Alkane CH3-" 6 partial charge=-0.18
- # @atom:81 12.011 #CT "Alkane -CH2-" 6 partial charge=-0.12
- # @atom:85 1.008 #HC "Alkane H-C" 1 partial charge=0.06
- # In this example, atomic charges are generated by atom type (according to
- # rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
- # The "..." in "$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.
-
- # Now specify which pairs of atoms are bonded:
- 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)
-
-
-
-
-######### (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_examples/force_field_OPLSAA/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_setup.sh
deleted file mode 100755
index 2e4ecb9acc..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_setup.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# You must define your MOLTEMPLATE_PATH environment variable
-# and set it to the "common" subdirectory of your moltemplate distribution.
-# (See the "Installation" section in the moltemplate manual.)
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
- # Create the "oplsaa.lt" file which moltemplate will need
-
- cd oplsaa_lt_generator/
- oplsaa_moltemplate.py oplsaa_subset.prm
- mv -f oplsaa.lt ..
- cd ..
-
- # run moltemplate
-
- moltemplate.sh 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/
-
- # Optional:
- # Delete the "oplsaa.lt" file:
- rm -f oplsaa.lt
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT
deleted file mode 100644
index 61b8e281ad..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT
+++ /dev/null
@@ -1,24 +0,0 @@
-
-This is an example of how to use the OPLSAA force-field in LAMMPS
-(using moltemplate.sh and Jason Lambert's oplsaa_moltemplate.py conversion tool)
-
-This example also shows how to use moltemplate in combination with PACKMOL.
-(PACKMOL is a useful program for generating atomic coordinates. In this example,
- moltemplate.sh is only used to create the topology, force-field and charges,
- and PACKMOL generates the coordinates, which moltemplate reads (in "step 1").
- Moltemplate can also be used for generating atomic coordinates, especially
- for mixing many small molecules together, as we do in this example. However
- I wanted to demonstrate how to combine PACKMOL with moltemplate.sh.
- In some other scenarios, such as protein solvation, PACKMOL does a much
- better job than moltemplate.)
-
-As of 2014-12-19, 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
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh
deleted file mode 100755
index 0cf5ae7950..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh
+++ /dev/null
@@ -1,44 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# You must define your MOLTEMPLATE_PATH environment variable
-# and set it to the "common" subdirectory of your moltemplate distribution.
-# (See the "Installation" section in the moltemplate manual.)
-
-# Create the coordinates of the atoms using PACKMOL
-cd packmol_files
-
- packmol < mix_ethylene+benzene.inp
- mv -f system.xyz ../moltemplate_files/
-
-cd ..
-
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
- # Create the "oplsaa.lt" file which moltemplate will need
-
- cd oplsaa_lt_generator/
- oplsaa_moltemplate.py oplsaa_subset.prm
- mv -f oplsaa.lt ..
- cd ..
-
- # run moltemplate
-
- moltemplate.sh -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/
-
- # Optional:
- # Delete the "oplsaa.lt" file:
- rm -f oplsaa.lt
-
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README.TXT
deleted file mode 100644
index d58e74707d..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README.TXT
+++ /dev/null
@@ -1,81 +0,0 @@
-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".
-
-
-NOTE: This particular file contains instructions for how to build molecules
- using the OPLSAA force-field. However, moltemplate is not limited to
- OPLSAA. You can use other force-fields, or define your own force-fields
- (or provide a list of bonded interactions explicitly).
-
-
--------- INSTRUCTIONS: ---------
-
-1) Download the "oplsaa.prm" file containing the OPLS force field
-parameters. I do not have permission to distribute those parameters,
-but you can download them from one of these URLS:
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
-
-2) Create the "oplsaa_subset.prm" file by making a copy of the "oplsaa.prm"
-file, renaming it to "oplsaa_subset.prm", and deleting the atoms you don't need.
-For example, if you are building a simple alkane chain, you would delete every
-line beginning with the word "atom", except for these three lines:
-
-atom 80 13 CT "Alkane CH3-" 6 12.011 4
-atom 81 13 CT "Alkane -CH2-" 6 12.011 4
-atom 85 46 HC "Alkane H-C" 1 1.008 1
-
-(Leave the rest of the file unmodified.)
-
-
-3) Create the "oplsaa.lt" file using this command:
-
-oplsaa_moltemplate.py oplsaa_subset.prm
-
- (Credit to Jasen Lambert for contributing this useful script.)
-
-
-4) Create the "system.data", "system.in.init", and "system.in.settings"
-files which LAMMPS will read by running:
-
-moltemplate.sh system.lt
-
-
-5)
-To run LAMMPS, you must make sure LAMMPS was built with the "USER-MISC" package.
-(because it uses dihedral_style fourier)
-To do this, type "make yes-user-misc" before compiling LAMMPS.
- http://lammps.sandia.gov/doc/Section_start.html#start_3
-
-
-6) Run LAMMPS in this order:
-
-lmp_g++ -i run.in.min
-lmp_g++ -i run.in.npt
-lmp_g++ -i run.in.nvt
-
-(Replace "lmp_g++" with the name of the LAMMPS executable you are using.)
-
----- Details ----
-
-The "Hexadecane" 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 "hexadecane.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 { ...
-Hexadecane 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 molecule examples which come with moltemplate do this.)
-
-
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_setup.sh
deleted file mode 100755
index 2e4ecb9acc..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_setup.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# You must define your MOLTEMPLATE_PATH environment variable
-# and set it to the "common" subdirectory of your moltemplate distribution.
-# (See the "Installation" section in the moltemplate manual.)
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
- # Create the "oplsaa.lt" file which moltemplate will need
-
- cd oplsaa_lt_generator/
- oplsaa_moltemplate.py oplsaa_subset.prm
- mv -f oplsaa.lt ..
- cd ..
-
- # run moltemplate
-
- moltemplate.sh 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/
-
- # Optional:
- # Delete the "oplsaa.lt" file:
- rm -f oplsaa.lt
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
deleted file mode 100644
index 42f934fdd0..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
+++ /dev/null
@@ -1,55 +0,0 @@
-
-import "oplsaa.lt" # <-- defines the "OPLSAA" force field
-
-
-CH2 inherits OPLSAA {
-
- # atom-id mol-id atom-type charge x y z
-
- write("Data Atoms") {
- $atom:C $mol:... @atom:81 0.00 0.000 0.000 0.000
- $atom:H1 $mol:... @atom:85 0.00 0.000 0.63104384422426 0.892430762954
- $atom:H2 $mol:... @atom:85 0.00 0.000 0.63104384422426 -0.892430762954
- }
-
- # Atom type numbers (@atom:80,@atom:85) are defined in "oplsaa.lt". Excerpt:
- # @atom:80 12.011 #CT "Alkane CH3-" 6 partial charge=-0.18
- # @atom:81 12.011 #CT "Alkane -CH2-" 6 partial charge=-0.12
- # @atom:85 1.008 #HC "Alkane H-C" 1 partial charge=0.06
- # In this example, atomic charges are generated by atom type (according to
- # rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
- # The "..." in "$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.
-
- # Now specify which pairs of atoms are bonded:
- 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)
-
-
-
-
-######### (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_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt
deleted file mode 100644
index 7bb5794b91..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt
+++ /dev/null
@@ -1,58 +0,0 @@
-
-import "oplsaa.lt" # <-- defines the "OPLSAA" force field
-
-
-CH3 inherits OPLSAA {
-
- # atom-id mol-id atom-type charge x y z
-
- write("Data Atoms") {
- $atom:C $mol:... @atom:80 0.00 0.000000 0.000000 0.000000
- $atom:H1 $mol:... @atom:85 0.00 0.000000 0.6310438442242609 0.8924307629540046
- $atom:H2 $mol:... @atom:85 0.00 0.000000 0.6310438442242609 -0.8924307629540046
- $atom:H3 $mol:... @atom:85 0.00 -0.8924307629540046 -0.6310438442242609 0.000000
- }
-
- # Atom type numbers (@atom:80,@atom:85) are defined in "oplsaa.lt". Excerpt:
- # @atom:80 12.011 #CT "Alkane CH3-" 6 partial charge=-0.18
- # @atom:81 12.011 #CT "Alkane -CH2-" 6 partial charge=-0.12
- # @atom:85 1.008 #HC "Alkane H-C" 1 partial charge=0.06
- # In this example, atomic charges are generated by atom type (according to
- # rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
- # The "..." in "$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.
-
- # Now specify which pairs of atoms are bonded:
- 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)
-
-
-
-
-######### (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_examples/force_field_OPLSAA/methane/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README.TXT
deleted file mode 100644
index d323e7c71c..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README.TXT
+++ /dev/null
@@ -1,33 +0,0 @@
-This example contains a mixture of water(SPCE) and methane.
-The methane molecules use OPLSAA force-field, but the water molecules do not.
-
----- Details ----
-
-The methane molecules in this example use the OPLSAA force-field. This means
-that when we define "Methane", we only specify the atom names, bond list,
-and coordinates. We then use oplsaa_moltemplate.py and moltemplate.sh to load
-the OPLSAA force-field parameters (and atom charges) for the Methane molecule
-from an external file ("oplsaa.lt". Read the "oplsaa_lt_generator/README.TXT"
-file for details.) Consequently, the "moltemplate_files/methane.lt" file
-contains these lines which refer to OPLSAA:
-
-import "oplsaa.lt"
-Methane inherits OPLSAA { ...
-
-However the "SPCE" (water) molecules does NOT use a database to look up the
-force-field parameters for this tiny molecule.
-Instead, the "moltemplate_files/spce.lt" file declares all of the angle
-interactions, atom properties and force-field parameters for water explicitly.
-(Consequently, it makes no mention of "oplsaa.lt" or "OPLSAA".)
-
-
--------- Instructions: ---------
-
-More detailed instructions on how to build LAMMPS input files and
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_run.sh
deleted file mode 100755
index 9f923a6c7e..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-# (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-# To do this, type "make yes-user-misc" before compiling LAMMPS.
-# http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# 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 # 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_examples/force_field_OPLSAA/methane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_setup.sh
deleted file mode 100755
index 2c3c217135..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_setup.sh
+++ /dev/null
@@ -1,36 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# You must define your MOLTEMPLATE_PATH environment variable
-# and set it to the "common" subdirectory of your moltemplate distribution.
-# (See the "Installation" section in the moltemplate manual.)
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
- # Create the "oplsaa.lt" file which moltemplate will need
-
- cd oplsaa_lt_generator/
- oplsaa_moltemplate.py oplsaa_subset.prm
- mv -f oplsaa.lt ..
- cd ..
-
- # run moltemplate
-
- moltemplate.sh 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/
-
- # Optional:
- # Delete the "oplsaa.lt" file:
- rm -f oplsaa.lt
-
-
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh
deleted file mode 100755
index 9f923a6c7e..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-# (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-# To do this, type "make yes-user-misc" before compiling LAMMPS.
-# http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# 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 # 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_examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh
deleted file mode 100755
index 2c3c217135..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh
+++ /dev/null
@@ -1,36 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# You must define your MOLTEMPLATE_PATH environment variable
-# and set it to the "common" subdirectory of your moltemplate distribution.
-# (See the "Installation" section in the moltemplate manual.)
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
- # Create the "oplsaa.lt" file which moltemplate will need
-
- cd oplsaa_lt_generator/
- oplsaa_moltemplate.py oplsaa_subset.prm
- mv -f oplsaa.lt ..
- cd ..
-
- # run moltemplate
-
- moltemplate.sh 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/
-
- # Optional:
- # Delete the "oplsaa.lt" file:
- rm -f oplsaa.lt
-
-
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh
deleted file mode 100755
index 2c3c217135..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh
+++ /dev/null
@@ -1,36 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# You must define your MOLTEMPLATE_PATH environment variable
-# and set it to the "common" subdirectory of your moltemplate distribution.
-# (See the "Installation" section in the moltemplate manual.)
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
- # Create the "oplsaa.lt" file which moltemplate will need
-
- cd oplsaa_lt_generator/
- oplsaa_moltemplate.py oplsaa_subset.prm
- mv -f oplsaa.lt ..
- cd ..
-
- # run moltemplate
-
- moltemplate.sh 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/
-
- # Optional:
- # Delete the "oplsaa.lt" file:
- rm -f oplsaa.lt
-
-
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
deleted file mode 100644
index d5e469af37..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
+++ /dev/null
@@ -1,3 +0,0 @@
-
-OPLSAA force-field conversion tools provided by Jason Lambert.
-
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.npt
deleted file mode 100644
index ab6c4bbf9c..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.npt
+++ /dev/null
@@ -1,104 +0,0 @@
-# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED.
-# (This simulation may fail.
-# However the "run.in.nvt" example in this directory should work.)
-#
-# Requirements:
-# To run this system at constant pressure, it might help to compile LAMMPS with
-# the optional RIGID package, and use "fix rigid" on the carbon. (Optional.)
-# The use of fix rigid is controversial. This method is demonstrated below.
-
-# ------------------------------- Initialization Section --------------------
-
-include system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# Only the Cgraphene atoms are immobile.
-group mobile subtract all Cgraphene
-
-# (Note: The "Cgraphene" group was defined in system.in.settings.)
-
-
-# Unfortunately you can not use the LAMMPS "minimize" command on this system
-# because there is no way to immobilize the carbon graphene & nanotube atoms
-# during minimization. Instead, we can use langevin dynamics with a large
-# damping parameter and a small timestep.
-
-print "--------- beginning minimization (using fix langevin) ---------"
-
-timestep 0.1
-fix fxlan mobile langevin 1.0 1.0 100.0 48279
-fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation)
-thermo 100
-run 2500
-
-unfix fxlan
-unfix fxnve
-
-# -- simulation protocol --
-
-print "--------- beginning simulation (using fix nvt) ---------"
-
-timestep 0.25
-dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
-thermo 1000 # time interval for printing out "thermo" data
-
-
-
-
-
-# ------------------------- NPT ---------------------------
-
-# Set temp=300K, pressure=100bar, and equilibrate volume only in the z direction
-
-fix fxMoveStuff mobile npt temp 300 300 100 z 100 100 1000.0 dilate mobile
-
-# ------ QUESTIONABLE (see below): ------
-
-fix Ffreezestuff Cgraphene rigid/npt single temp 300 300 100 z 100 100 1000.0 force * off off off torque * off off off dilate mobile
-
-# -- Alternate npt rigid method --
-# I'm not sure which way is more correct, however
-# this also seems to behave in a reasonable-looking way:
-#fix Ffreezestuff Cgraphene rigid single force * off off off torque * off off off
-#
-# The use of either "fix rigid" or "fix rigid/npt" to immobilize
-# an object is somewhat controversial. Feel free to omit it.
-#(Neither Trung or Steve Plimpton use rigid or rigid/npt for immobilizing
-#molecules, but I noticed that at NPT, it does a better job of maintaining
-# the correct volume. However "fix rigid" has changed since then (2011),
-# so this may no longer be true. Please use this example with caution.)
-# ----------------------------------------
-
-# IMPORTANT for NPT: You must use "neigh_modify" to turn off calculation of the
-# forces between immobilized atoms.
-neigh_modify exclude group Cgraphene Cgraphene
-
-# The next two lines recalculate the temperature
-# using only the mobile degrees of freedom:
-
-compute tempMobile mobile temp
-compute pressMobile all pressure tempMobile
-
-thermo_style custom step c_tempMobile c_pressMobile temp press vol
-
-fix_modify fxMoveStuff temp tempMobile
-
-run 100000
-
-write_data system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012,
-# but they should work also.)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README_setup.sh
index 88ebec9f49..1e6630a94d 100755
--- a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README_setup.sh
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README_setup.sh
@@ -1,7 +1,3 @@
-# -------- REQUIREMENTS: ---------
-# You must define your MOLTEMPLATE_PATH environment variable
-# and set it to the "common" subdirectory of your moltemplate distribution.
-# (See the "Installation" section in the moltemplate manual.)
# Create the coordinates of the atoms using PACKMOL
cd packmol_files
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/system.lt
index 4bf6101b6d..0ed2727108 100644
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/system.lt
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/system.lt
@@ -24,7 +24,7 @@ write_once("In Init") {
write_once("Data Boundary") {
0.0 36.0 xlo xhi
0.0 36.0 ylo yhi
- 0.0 36.0 zlo zhi
+ -18.0 18.0 zlo zhi
}
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.npt
index f888d5cdad..0b58a8e1b0 100644
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.npt
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.npt
@@ -1,70 +1,120 @@
-# -- Init Section --
+# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED.
+# (This simulation may fail.
+# However the "run.in.nvt" example in this directory should work.)
+#
+# Requirements:
+# To run this system at constant pressure, it might help to compile LAMMPS with
+# the optional RIGID package, and use "fix rigid" on the carbon. (Optional.)
+# The use of fix rigid is controversial. This method is demonstrated below.
+
+# ------------------------------- Initialization Section --------------------
include system.in.init
-# -- Atom Definition Section --
+# ------------------------------- Atom Definition Section -------------------
read_data system.data
-# -- Settings Section --
+# ------------------------------- Settings Section --------------------------
include system.in.settings
-# -- Run Section --
+# ------------------------------- Run Section -------------------------------
-timestep 1.0
-dump 1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
+# Only the groupB atoms are immobile.
+group mobile subtract all groupB
-thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
-thermo 500 # time interval for printing out "thermo" data
+# Unfortunately you can not use the LAMMPS "minimize" command on this system
+# because there is no way to immobilize the wall atoms during minimization.
+# Instead, we can use langevin dynamics with a fast
+# damping parameter and a small timestep.
+print "--------- beginning minimization (using fix langevin) ---------"
-velocity groupB zero angular
-velocity groupB zero linear
-# (I'm not sure if the two lines above are necessary, but they don't hurt.)
+timestep 0.1
+fix fxlan mobile langevin 1.0 1.0 100.0 48279
+fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation)
+thermo 100
+run 2500
-# Only the groupB atoms are immobile.
+unfix fxlan
+unfix fxnve
-group mobile subtract all groupB
+# -- simulation protocol --
-# ------------------------- NPT ---------------------------
+print "--------- beginning simulation (using fix nvt) ---------"
+
+dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
+
+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
+thermo 200 # time interval for printing out "thermo" data
-# Set temp=300K, pressure=500bar, and equilibrate volume only in the z direction
-fix fMoveStuff mobile npt temp 300 300 100 z 500 500 1000.0 dilate mobile
+# ------------------------- NPT ---------------------------
+
# ------ QUESTIONABLE (see below): ------
-fix Ffreezestuff groupB rigid/npt single temp 300 300 100 z 500 500 1000.0 force * off off off torque * off off off dilate mobile
+fix Ffreezestuff groupB rigid single force * off off off torque * off off off
-# -- Alternate npt rigid method --
-# I'm not sure which way is more correct, however
-# this also seems to behave in a reasonable-looking way:
-#fix Ffreezestuff groupB rigid single force * off off off torque * off off off dilate mobile
-#
-# The use of either "fix rigid" or "fix rigid/npt" to immobilize
-# an object is somewhat controversial. Feel free to omit it.
-#(Neither Trung or Steve Plimpton use rigid or rigid/npt for immobilizing
-#molecules, but I noticed that at NPT, it does a better job of maintaining
-# the correct volume. However "fix rigid" has changed since then (2011),
-# so this may no longer be true. Please use this example with caution.)
-# ----------------------------------------
+# Comment:
+# The use of "fix rigid" to immobilize an object is somewhat controversial.
+# Feel free to omit it.
+# (Neither Trung or Steve Plimpton use fix rigid for immobilizing
+# molecules, but I noticed that at NPT, it does a better job of maintaining
+# the correct volume. However "fix rigid" has changed since then (2011),
+# so this may no longer be true. Please use this example with caution.)
+
+
+
+# Thermostat+Barostat
+# Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction
-# IMPORTANT for NPT: You must use "neigh_modify" to turn off calculation of the
-# forces between immobilized atoms.
-neigh_modify exclude group groupB groupB
+fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0
-# The next two lines recalculate the temperature
-# using only the mobile degrees of freedom:
+# ----------------------------------------
+
+# The next two lines recalculate the temperature using
+# only the mobile degrees of freedom (ie. water atom velocities):
compute tempMobile mobile temp
compute pressMobile all pressure tempMobile
thermo_style custom step c_tempMobile c_pressMobile temp press vol
-fix_modify fMoveStuff temp tempMobile
+fix_modify fxMoveStuff temp tempMobile
+
+reset_timestep 0
+
+timestep 0.5
+
+run 100000
+
+timestep 1.0
+
+run 100000
-run 60000
write_data system_after_npt.data
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012,
+# but they should work also.)
+
+
+
+
+
+
+
+# ----- Comment: Avoid using fix rigid/npt on large single rigid objects -----
+#
+# Use of the following is not recommended:
+#
+# fix Ffreezestuff groupB rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile
+# (temp=300K, pressure=200bar, and equilibrate volume only in the z direction)
+#
+# In my experience, the system becomes unstable when applying "fix rigid/npt"
+# to the immobile atoms, while also applying "fix npt" on the solvent atoms.
+# (It is probably a bad idea to use two barostats simultaneously.)
+# ----------------------------------------------------------------------------
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.nvt
index 1278cb11c7..c483d0b9ab 100644
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.nvt
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.nvt
@@ -16,6 +16,10 @@ read_data system.data
include system.in.settings
+# Use "neigh_modify" to turn off calculation of interactions between immobilized
+# atoms. (Note: The "groupB" group was defined in the file "system.insettings")
+neigh_modify exclude group groupB groupB
+
# -- Run Section --
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/WARNING.TXT b/tools/moltemplate/examples/force_field_AMBER/WARNING.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/WARNING.TXT
rename to tools/moltemplate/examples/force_field_AMBER/WARNING.TXT
diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/README.TXT b/tools/moltemplate/examples/force_field_AMBER/benzene/README.TXT
new file mode 100644
index 0000000000..ba0f5e6f45
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_AMBER/benzene/README.TXT
@@ -0,0 +1,10 @@
+This example shows how to build a box of benzene molecules using the
+AMBER/GAFF force-field.
+
+step 1)
+To build the files which LAMMPS needs, follow the instructions in:
+README_setup.sh
+
+step 2)
+To run LAMMPS with these files, follow these instructions:
+README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_run.sh b/tools/moltemplate/examples/force_field_AMBER/benzene/README_run.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_run.sh
rename to tools/moltemplate/examples/force_field_AMBER/benzene/README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_setup.sh b/tools/moltemplate/examples/force_field_AMBER/benzene/README_setup.sh
similarity index 78%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_setup.sh
rename to tools/moltemplate/examples/force_field_AMBER/benzene/README_setup.sh
index 510ae9b400..c2db73b457 100755
--- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_setup.sh
+++ b/tools/moltemplate/examples/force_field_AMBER/benzene/README_setup.sh
@@ -1,9 +1,3 @@
-# -------- REQUIREMENTS: ---------
-# You must define your MOLTEMPLATE_PATH environment variable
-# and set it to the "common" subdirectory of your moltemplate distribution.
-# (See the "Installation" section in the moltemplate manual.)
-
-
# Create LAMMPS input files this way:
cd moltemplate_files
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_visualize.txt b/tools/moltemplate/examples/force_field_AMBER/benzene/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_visualize.txt
rename to tools/moltemplate/examples/force_field_AMBER/benzene/README_visualize.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt
similarity index 95%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt
rename to tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt
index 31536f5f28..26ef1d5358 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt
+++ b/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt
@@ -1,7 +1,9 @@
import "gaff.lt"
-# From "gaff.lt":
+# The "gaff.lt" file is usually located in "src/moltemplate_force_fields".
+# Excerpt:
+#
# @atom:ca # Sp2 C in pure aromatic systems
# @atom:ha # H bonded to aromatic carbon
#
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/system.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/system.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh
rename to tools/moltemplate/examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.npt b/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.npt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.npt
rename to tools/moltemplate/examples/force_field_AMBER/benzene/run.in.npt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.nvt b/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.nvt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.nvt
rename to tools/moltemplate/examples/force_field_AMBER/benzene/run.in.nvt
diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README.TXT b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README.TXT
new file mode 100644
index 0000000000..b02f184dde
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README.TXT
@@ -0,0 +1,13 @@
+This example shows how to simulate a mixture of ethylene and benzene
+using the AMBER/GAFF force field.
+
+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
+
+step 2)
+To run LAMMPS with these files, follow these instructions:
+README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_run.sh b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_run.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_run.sh
rename to tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_setup.sh
similarity index 78%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh
rename to tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_setup.sh
index 510ae9b400..0e2a17d9b9 100755
--- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh
+++ b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_setup.sh
@@ -1,10 +1,3 @@
-# -------- REQUIREMENTS: ---------
-# You must define your MOLTEMPLATE_PATH environment variable
-# and set it to the "common" subdirectory of your moltemplate distribution.
-# (See the "Installation" section in the moltemplate manual.)
-
-
-
# Create LAMMPS input files this way:
cd moltemplate_files
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_visualize.txt
rename to tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_visualize.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/images/benzene.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/images/benzene.jpg
rename to tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/images/benzene.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg
rename to tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/images/ethylene.jpg b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/images/ethylene.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/images/ethylene.jpg
rename to tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/images/ethylene.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
similarity index 92%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
rename to tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
index f4a560ad03..47b1505c58 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
+++ b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
@@ -1,7 +1,7 @@
+
import "gaff.lt"
-# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is
-# distributed with moltemplate. See the "Installation" section in the manual.)
+# The "gaff.lt" file is usually located in "src/moltemplate_force_fields".
# It contains definitions of the atoms "ca", "ha", as well as the bonded
# and non-bonded interactions between them (and many other atoms).
#
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm
rename to tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt
similarity index 89%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt
rename to tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt
index 2b1c759218..cad6ea4a8d 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt
+++ b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt
@@ -1,7 +1,7 @@
+
import "gaff.lt"
-# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is
-# distributed with moltemplate. See the "Installation" section in the manual.)
+# The "gaff.lt" file is usually located in "src/moltemplate_force_fields".
# It contains definitions of the atoms "c2", "hc", as well as the bonded
# and non-bonded interactions between them (and many other atoms).
#
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh
rename to tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.npt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.npt
rename to tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.npt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.nvt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.nvt
rename to tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.nvt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README.TXT b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README.TXT
similarity index 96%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README.TXT
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/README.TXT
index 64ec594c6e..a3f011167d 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README.TXT
+++ b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README.TXT
@@ -25,7 +25,7 @@ Both examples use the same force-field parameters.
1)
In this version, the force-field parameters are loaded from the "gaff.lt" file
-(located in the "common" subdirectory).
+(located in the "src/moltemplate_force_fields/" subdirectory).
This frees the user from the drudgery of manually specifying all of these
force-field details for every molecule. (However, the user must be careful
to choose @atom-type names which match AMBER GAFF conventions,
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_run.sh b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_run.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_run.sh
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_setup.sh b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_setup.sh
similarity index 78%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_setup.sh
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/README_setup.sh
index 510ae9b400..c2db73b457 100755
--- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_setup.sh
+++ b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_setup.sh
@@ -1,9 +1,3 @@
-# -------- REQUIREMENTS: ---------
-# You must define your MOLTEMPLATE_PATH environment variable
-# and set it to the "common" subdirectory of your moltemplate distribution.
-# (See the "Installation" section in the moltemplate manual.)
-
-
# Create LAMMPS input files this way:
cd moltemplate_files
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_visualize.txt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_visualize.txt
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/README_visualize.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/WARNING.TXT b/tools/moltemplate/examples/force_field_AMBER/hexadecane/WARNING.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/WARNING.TXT
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/WARNING.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg b/tools/moltemplate/examples/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/images/hexadecane_LR.jpg b/tools/moltemplate/examples/force_field_AMBER/hexadecane/images/hexadecane_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/images/hexadecane_LR.jpg
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/images/hexadecane_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.npt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.npt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.npt
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.npt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.nvt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.nvt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.nvt
rename to tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.nvt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT
similarity index 57%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT
rename to tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT
index 2e8cef3078..b57d0e76c8 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT
+++ b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT
@@ -1,16 +1,9 @@
-This is an example of how to use "canned" force-fields in like GAFF in LAMMPS.
-In this example, we specify only the atom names, bond connectivity,
-(and coordinates and charge), and use moltemplate to
-load the GAFF parameters from an external file (gaff.lt)
-(...instead of specifying them explicitly in the molecule definition).
-
The simulation consists of a mixture of isobutane and water.
Over time (less than 1 ns), the two molecules phase-separate.
The GAFF parameters are applied only to the isobutane molecule.
-(The water molecule paramters are defined explicitly in common/tip3p_2004.lt)
-For this to work, make sure you have defined the MOLTEMPLATE_PATH
-environment variable and set it to "common". See manual for more details.)
+(The water molecule paramters are defined explicitly in
+ src/moltemplate_force_fields/tip3p_2004.lt)
WARNING: THIS IS A PRELIMINARY EXAMPLE WHICH USES AMBER'S GAFF FORCE FIELD.
AS OF 2014-4-19, these features have not been tested.
@@ -33,13 +26,10 @@ NOTE: The GAFF force-field DOES NOT ASSIGN ATOM CHARGE.
-------- REQUIREMENTS: ---------
-1) This example requires building LAMMPS with the "USER-MISC" package.
- (because it makes use of "gaff.lt" which uses dihedral_style fourier)
- To do this, type "make yes-user-misc" before compiling LAMMPS.
- http://lammps.sandia.gov/doc/Section_start.html#start_3
- 2) You must define your MOLTEMPLATE_PATH environment variable
- and set it to the "common" subdirectory of your moltemplate distribution.
- (See the "Installation" section in the moltemplate manual.)
+ This example requires building LAMMPS with the "USER-MISC" package.
+ (because it makes use of "gaff.lt" which uses dihedral_style fourier)
+ To do this, type "make yes-user-misc" before compiling LAMMPS.
+ http://lammps.sandia.gov/doc/Section_start.html#start_3
More detailed instructions on how to build LAMMPS input files and
run a short simulation are provided in other README files.
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh
rename to tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh
similarity index 78%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_setup.sh
rename to tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh
index 510ae9b400..c2db73b457 100755
--- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_setup.sh
+++ b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh
@@ -1,9 +1,3 @@
-# -------- REQUIREMENTS: ---------
-# You must define your MOLTEMPLATE_PATH environment variable
-# and set it to the "common" subdirectory of your moltemplate distribution.
-# (See the "Installation" section in the moltemplate manual.)
-
-
# Create LAMMPS input files this way:
cd moltemplate_files
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt
rename to tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg
rename to tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=0_LR.jpg b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=0_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=0_LR.jpg
rename to tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=0_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=840ps_LR.jpg b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=840ps_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=840ps_LR.jpg
rename to tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=840ps_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/images/water.jpg b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/images/water.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/images/water.jpg
rename to tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/images/water.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt
similarity index 93%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt
rename to tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt
index 22b1048d1a..e244d44279 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt
+++ b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt
@@ -1,7 +1,7 @@
+
import "gaff.lt"
-# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is
-# distributed with moltemplate. See the "Installation" section in the manual.)
+# The "gaff.lt" file is usually located in "src/moltemplate_force_fields".
# It contains definitions of the atoms "c3", "h1", as well as the bonded
# and non-bonded interactions between them (and many other atoms).
#
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt
similarity index 74%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt
index 50c5392507..e10f0bcec5 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt
+++ b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt
@@ -1,9 +1,6 @@
import "tip3p_2004.lt"
# <- This defines the TIP3P water molecule. This file is
- # located in the "common" directory. You can either copy it
- # here, or (preferably), you can define a MOLTEMPLATE_PATH
- # environment variable and point it to "common".
- # (as explained in the installation section of the manual).
+ # located in the "src/moltemplate_force_fields" directory.
import "isobutane.lt" # <- defines the "Isobutane" molecule type.
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/optional_cleanup/README_remove_irrelevant_info.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/optional_cleanup/README_remove_irrelevant_info.sh
rename to tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/optional_cleanup/README_remove_irrelevant_info.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt
rename to tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt
rename to tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/WARNING.TXT b/tools/moltemplate/examples/force_field_OPLSAA/WARNING.TXT
similarity index 91%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/WARNING.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/WARNING.TXT
index e95cac1925..0d8c8e0308 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/WARNING.TXT
+++ b/tools/moltemplate/examples/force_field_OPLSAA/WARNING.TXT
@@ -1,8 +1,7 @@
# -------- WARNING: --------
This directory contains some examples of all-atom simulations using the OPLSAA
-force field, prepared using Jason Lambert's oplsaa_moltemplate.py conversion
-tool, and moltemplate.
+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
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README.TXT
new file mode 100644
index 0000000000..abef639d46
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README.TXT
@@ -0,0 +1,40 @@
+This example is a simple simulation of a long alkane chain,
+in a vacuum at room temperature using the OPLSAA force field.
+
+NOTE: This particular example uses the OPLSAA force-field
+ However, moltemplate is not limited to OPLSAA.
+
+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 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 "loplsaa.lt" file created by step 3) above. The "ch2group.lt",
+"ch3group.lt", and "alkane50.lt" files all refer to "loplsaa.lt",
+(as well as the "OPLSAA" force-field object which it defines). Excerpt:
+
+import "loplsaa.lt"
+CH2 inherits OPLSAA { ...
+CH3 inherits OPLSAA { ...
+Alkane50 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/force_field_OPLSAA/alkane_chain_single/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_run.sh
new file mode 100755
index 0000000000..b31401f135
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/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/force_field_OPLSAA/alkane_chain_single/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh
new file mode 100755
index 0000000000..54a6484dac
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh
@@ -0,0 +1,26 @@
+
+# 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.
+ # 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, follow the instructions in
+# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt
rename to tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg
rename to tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/images/ch3_ry60.jpg b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/images/ch3_ry60.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/images/ch3_ry60.jpg
rename to tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/images/ch3_ry60.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/images/t=0.jpg b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/images/t=0.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/images/t=0.jpg
rename to tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/images/t=0.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/images/t=1ns.jpg b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/images/t=1ns.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/images/t=1ns.jpg
rename to tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/images/t=1ns.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt
new file mode 100644
index 0000000000..510b7e111a
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt
@@ -0,0 +1,82 @@
+# This file contains a definition for the "CH2" molecular subunit.
+
+# First, load the OPLS force field parameters we will need.
+# These 2 files are located in the "src/moltemplate_force_fields/" subdirectory:
+
+import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field
+import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from
+ # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459
+ # To use the ordinary OPLSAA force field parameters,
+ # (instead of the Sui et al. parameters), change the
+ # atom types below from "@atom:81L","@atom:85LCH2" to
+ # "@atom:81" and "@atom:85" (defined in "oplsaa.lt")
+
+
+
+# Then define "CH2":
+
+
+CH2 inherits OPLSAA {
+
+ # atom-id mol-id atom-type charge x y z
+
+ write("Data Atoms") {
+ $atom:C $mol:... @atom:81L 0.0 0.000000 0.000000 0.000000
+ $atom:H1 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 0.892431
+ $atom:H2 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 -0.892431
+ }
+
+ write('Data Bond List') {
+ $bond:CH1 $atom:C $atom:H1
+ $bond:CH2 $atom:C $atom:H2
+ }
+
+ # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt",
+ # which is usually located in the "src/moltemplate_force_fields/" subdirectory
+ # @atom:80L "Alkane CH3- (LOPLS CT_CH3)"
+ # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)"
+ # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)"
+ # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)"
+ # In this example, atomic charges are generated by atom type (according to the
+ # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
+ # The "..." in "$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.
+
+} # 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/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt
new file mode 100644
index 0000000000..b01c8c0cd2
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt
@@ -0,0 +1,83 @@
+# This file contains a definition for the "CH3" molecular subunit.
+
+# First, load the OPLS force field parameters we will need.
+# These 2 files are located in the "src/moltemplate_force_fields/" subdirectory:
+
+import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field
+import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from
+ # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459
+ # To use the ordinary OPLSAA force field parameters,
+ # (instead of the Sui et al. parameters), change the
+ # atom types below from "@atom:80L","@atom:85LCH3" to
+ # "@atom:80" and "@atom:85" (defined in "oplsaa.lt")
+
+
+
+# Then define "CH3":
+
+
+CH3 inherits OPLSAA {
+
+ # atom-id mol-id atom-type charge x y z
+
+ write("Data Atoms") {
+ $atom:C $mol:... @atom:80L 0.0 0.000000 0.000000 0.000000
+ $atom:H1 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 0.892431
+ $atom:H2 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 -0.892431
+ $atom:H3 $mol:... @atom:85LCH3 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 $atom:H3
+ }
+
+ # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt",
+ # @atom:80L "Alkane CH3- (LOPLS CT_CH3)"
+ # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)"
+ # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)"
+ # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)"
+ # In this example, atomic charges are generated by atom type (according to the
+ # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
+ # The "..." in "$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.
+
+} # 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/common/oplsaa/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
similarity index 100%
rename from tools/moltemplate/common/oplsaa/AUTHOR.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/README.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/README.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
rename to tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/run.in.min b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/run.in.min
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/run.in.min
rename to tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/run.in.min
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/run.in.nvt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/run.in.nvt
rename to tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/run.in.nvt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/README.TXT
similarity index 65%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/README.TXT
index f78addd5ed..f744e1718f 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README.TXT
+++ b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/README.TXT
@@ -1,7 +1,6 @@
This is an example of how to use the OPLSAA force-field in LAMMPS
-(using moltemplate.sh and Jason Lambert's oplsaa_moltemplate.py conversion tool)
-As of 2014-12-19, this code has not been tested for accuracy.
+As of 2016-11-21, this code has not been tested for accuracy.
(See the WARNING.TXT file.)
step 1)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/README_run.sh
similarity index 81%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_run.sh
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/README_run.sh
index 9f923a6c7e..5f82866644 100755
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_run.sh
+++ b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/README_run.sh
@@ -1,10 +1,5 @@
# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-# (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-# To do this, type "make yes-user-misc" before compiling LAMMPS.
-# http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
+#
# 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:
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/README_setup.sh
new file mode 100755
index 0000000000..54a6484dac
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/README_setup.sh
@@ -0,0 +1,26 @@
+
+# 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.
+ # 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, follow the instructions in
+# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_visualize.txt
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/README_visualize.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/README.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/README.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
similarity index 99%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
index 1a7cc09677..49458a5b42 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
+++ b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
@@ -24,6 +24,5 @@ benzenes = new Benzene[10].move(8.0, 0, 0)
benzenes[*][*][*].move(4.0, 4.0, 4.0)
-
# 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_examples/force_field_OPLSAA/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/run.in.npt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.npt
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/run.in.npt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/run.in.nvt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.nvt
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/run.in.nvt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT
similarity index 86%
rename from tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT
index 32252bad09..af95dca522 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README.TXT
+++ b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT
@@ -1,6 +1,5 @@
This is an example of how to use the OPLSAA force-field in LAMMPS
-(using moltemplate.sh and Jason Lambert's oplsaa_moltemplate.py conversion tool)
This example also shows how to use moltemplate in combination with PACKMOL.
(PACKMOL is a useful program for generating atomic coordinates. In this example,
@@ -12,7 +11,7 @@ This example also shows how to use moltemplate in combination with PACKMOL.
In some other scenarios, such as protein solvation, PACKMOL does a much
better job than moltemplate.)
-As of 2014-4-06, this code has not been tested for accuracy.
+As of 2016-11-21, this code has not been tested for accuracy.
(See the WARNING.TXT file.)
step 1)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh
similarity index 81%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_run.sh
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh
index 9f923a6c7e..5f82866644 100755
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_run.sh
+++ b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh
@@ -1,10 +1,5 @@
# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-# (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-# To do this, type "make yes-user-misc" before compiling LAMMPS.
-# http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
+#
# 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:
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh
new file mode 100755
index 0000000000..60daffc2bf
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh
@@ -0,0 +1,37 @@
+
+# Create the coordinates of the atoms using PACKMOL
+cd packmol_files
+
+ packmol < mix_ethylene+benzene.inp
+ mv -f system.xyz ../moltemplate_files/
+
+cd ..
+
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+ # run moltemplate
+
+ moltemplate.sh -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/
+
+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, follow the instructions in
+# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene+benzene_box80x80x80_LR.jpg b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene+benzene_box80x80x80_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene+benzene_box80x80x80_LR.jpg
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene+benzene_box80x80x80_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.xyz b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.xyz
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.xyz
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.xyz
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt
rename to tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README.TXT
new file mode 100644
index 0000000000..eceba67ef6
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README.TXT
@@ -0,0 +1,43 @@
+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".
+
+NOTE: This particular example uses the OPLSAA force-field
+ However, moltemplate is not limited to OPLSAA.
+
+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.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 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 "loplsaa.lt" file created by step 3) above. The "ch2group.lt",
+"ch3group.lt", and "hexadecane.lt" files all refer to "loplsaa.lt",
+(as well as the "OPLSAA" force-field object which it defines). Excerpt:
+
+import "loplsaa.lt"
+CH2 inherits OPLSAA { ...
+CH3 inherits OPLSAA { ...
+Hexadecane 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_examples/force_field_OPLSAA/hexadecane/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_run.sh
similarity index 81%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_run.sh
rename to tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_run.sh
index 9f923a6c7e..5f82866644 100755
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_run.sh
+++ b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_run.sh
@@ -1,10 +1,5 @@
# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-# (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-# To do this, type "make yes-user-misc" before compiling LAMMPS.
-# http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
+#
# 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:
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_setup.sh
new file mode 100755
index 0000000000..33b505dbb9
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_setup.sh
@@ -0,0 +1,29 @@
+
+# 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.
+ # 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, follow the instructions in
+# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_visualize.txt
rename to tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_visualize.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/WARNING.TXT b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/WARNING.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/WARNING.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/hexadecane/WARNING.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
rename to tools/moltemplate/examples/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg
rename to tools/moltemplate/examples/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg
rename to tools/moltemplate/examples/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
new file mode 100644
index 0000000000..510b7e111a
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
@@ -0,0 +1,82 @@
+# This file contains a definition for the "CH2" molecular subunit.
+
+# First, load the OPLS force field parameters we will need.
+# These 2 files are located in the "src/moltemplate_force_fields/" subdirectory:
+
+import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field
+import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from
+ # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459
+ # To use the ordinary OPLSAA force field parameters,
+ # (instead of the Sui et al. parameters), change the
+ # atom types below from "@atom:81L","@atom:85LCH2" to
+ # "@atom:81" and "@atom:85" (defined in "oplsaa.lt")
+
+
+
+# Then define "CH2":
+
+
+CH2 inherits OPLSAA {
+
+ # atom-id mol-id atom-type charge x y z
+
+ write("Data Atoms") {
+ $atom:C $mol:... @atom:81L 0.0 0.000000 0.000000 0.000000
+ $atom:H1 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 0.892431
+ $atom:H2 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 -0.892431
+ }
+
+ write('Data Bond List') {
+ $bond:CH1 $atom:C $atom:H1
+ $bond:CH2 $atom:C $atom:H2
+ }
+
+ # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt",
+ # which is usually located in the "src/moltemplate_force_fields/" subdirectory
+ # @atom:80L "Alkane CH3- (LOPLS CT_CH3)"
+ # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)"
+ # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)"
+ # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)"
+ # In this example, atomic charges are generated by atom type (according to the
+ # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
+ # The "..." in "$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.
+
+} # 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/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt
new file mode 100644
index 0000000000..b01c8c0cd2
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt
@@ -0,0 +1,83 @@
+# This file contains a definition for the "CH3" molecular subunit.
+
+# First, load the OPLS force field parameters we will need.
+# These 2 files are located in the "src/moltemplate_force_fields/" subdirectory:
+
+import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field
+import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from
+ # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459
+ # To use the ordinary OPLSAA force field parameters,
+ # (instead of the Sui et al. parameters), change the
+ # atom types below from "@atom:80L","@atom:85LCH3" to
+ # "@atom:80" and "@atom:85" (defined in "oplsaa.lt")
+
+
+
+# Then define "CH3":
+
+
+CH3 inherits OPLSAA {
+
+ # atom-id mol-id atom-type charge x y z
+
+ write("Data Atoms") {
+ $atom:C $mol:... @atom:80L 0.0 0.000000 0.000000 0.000000
+ $atom:H1 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 0.892431
+ $atom:H2 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 -0.892431
+ $atom:H3 $mol:... @atom:85LCH3 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 $atom:H3
+ }
+
+ # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt",
+ # @atom:80L "Alkane CH3- (LOPLS CT_CH3)"
+ # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)"
+ # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)"
+ # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)"
+ # In this example, atomic charges are generated by atom type (according to the
+ # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
+ # The "..." in "$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.
+
+} # 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_examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
rename to tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.npt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.npt
rename to tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.npt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.nvt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.nvt
rename to tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.nvt
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/methane/README.TXT
new file mode 100644
index 0000000000..9f9e9d0994
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/methane/README.TXT
@@ -0,0 +1,24 @@
+This example demonstrates how to build a simulation containing a box of methane.
+(Not a very interesting example.)
+
+---- Details ----
+
+The methane molecules in this example use the OPLSAA force-field.
+This means that the database of force-field parameters in "oplsaa.lt"
+will be used to generate angles, dihedrals, and impropers.
+The "moltemplate_files/methane.lt" file
+contains these lines which refer to OPLSAA:
+
+import "oplsaa.lt"
+Methane inherits OPLSAA { ...
+
+-------- Instructions: ---------
+
+More detailed instructions on how to build LAMMPS input files and
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step 2)
+README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/methane/README_run.sh
similarity index 81%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh
rename to tools/moltemplate/examples/force_field_OPLSAA/methane/README_run.sh
index 9f923a6c7e..5f82866644 100755
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh
+++ b/tools/moltemplate/examples/force_field_OPLSAA/methane/README_run.sh
@@ -1,10 +1,5 @@
# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-# (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-# To do this, type "make yes-user-misc" before compiling LAMMPS.
-# http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
+#
# 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:
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/methane/README_setup.sh
new file mode 100755
index 0000000000..6aa6c06f4c
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/methane/README_setup.sh
@@ -0,0 +1,28 @@
+
+# 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.
+ # 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, follow the instructions in
+# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/methane/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_visualize.txt
rename to tools/moltemplate/examples/force_field_OPLSAA/methane/README_visualize.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
rename to tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/system.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/system.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.npt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.npt
rename to tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.npt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.nvt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.nvt
rename to tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.nvt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README.TXT
similarity index 68%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README.TXT
index d323e7c71c..5ad3a04b50 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README.TXT
+++ b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README.TXT
@@ -3,12 +3,10 @@ The methane molecules use OPLSAA force-field, but the water molecules do not.
---- Details ----
-The methane molecules in this example use the OPLSAA force-field. This means
-that when we define "Methane", we only specify the atom names, bond list,
-and coordinates. We then use oplsaa_moltemplate.py and moltemplate.sh to load
-the OPLSAA force-field parameters (and atom charges) for the Methane molecule
-from an external file ("oplsaa.lt". Read the "oplsaa_lt_generator/README.TXT"
-file for details.) Consequently, the "moltemplate_files/methane.lt" file
+The methane molecules in this example use the OPLSAA force-field.
+This means that the database of force-field parameters in "oplsaa.lt"
+will be used to generate angles, dihedrals, and impropers.
+The "moltemplate_files/methane.lt" file
contains these lines which refer to OPLSAA:
import "oplsaa.lt"
@@ -20,7 +18,6 @@ Instead, the "moltemplate_files/spce.lt" file declares all of the angle
interactions, atom properties and force-field parameters for water explicitly.
(Consequently, it makes no mention of "oplsaa.lt" or "OPLSAA".)
-
-------- Instructions: ---------
More detailed instructions on how to build LAMMPS input files and
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh
new file mode 100755
index 0000000000..5f82866644
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/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.npt # minimization and simulation at constant pressure
+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/force_field_OPLSAA/waterSPCE+methane/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh
new file mode 100755
index 0000000000..6aa6c06f4c
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh
@@ -0,0 +1,28 @@
+
+# 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.
+ # 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, follow the instructions in
+# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh
similarity index 69%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh
index bf0ed33712..71a18b0ab2 100755
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh
+++ b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh
@@ -1,10 +1,4 @@
# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-# (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-# To do this, type "make yes-user-misc" before compiling LAMMPS.
-# http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
# 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:
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh
new file mode 100755
index 0000000000..6aa6c06f4c
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh
@@ -0,0 +1,28 @@
+
+# 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.
+ # 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, follow the instructions in
+# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt
similarity index 85%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt
index e45ceba664..9dc50b389e 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt
+++ b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt
@@ -1,6 +1,5 @@
This system contains 1728 water molecules
-(I looked the force field parameters using the "oplsaa_moltemplate.py" script.
- This is SPC water I think.)
+(This is SPC water I think.)
Then I ran a short simulation for 170000 timesteps at 300Kelvin and 1 atm.
(that's when it crashed. I'll worry about why later...)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt
rename to tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README.TXT b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README.TXT
new file mode 100644
index 0000000000..036c6e7569
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README.TXT
@@ -0,0 +1,21 @@
+This example was contributed by Yue Chun Chiu (Chinese University of Hong Kong)
+(Thanks!)
+
+This is a simulation of propane using the OPLSUA force-field.
+(It uses the OPLSUA force field even though the file names begin with "oplsaa")
+
+IMPORTANT: This is NOT an all-atom simulation.
+ OPLSUA is a united-atom force-field.
+ Hydrogen atoms are not represented explicitly.
+ The force-field has been adjusted accordingly.
+
+-------- Instructions: ---------
+
+More detailed instructions on how to build LAMMPS input files and
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step 2)
+README_run.sh
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_run.sh b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_run.sh
new file mode 100755
index 0000000000..5f82866644
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/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.npt # minimization and simulation at constant pressure
+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/force_field_OPLSUA_united_atom/propane/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_setup.sh
new file mode 100755
index 0000000000..412634dfe2
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_setup.sh
@@ -0,0 +1,33 @@
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+ # run moltemplate
+
+ moltemplate.sh system.lt
+
+ ######################### WEIRD LAMMPS QUIRK:###############################
+ # The default pair_style used with the OPLSAA forcefield requires that SOME
+ # atoms have non-zero charge. Unfortunately, in this example none of them do.
+ # (This does not happen very often.)
+ # Since you don't need long-range coulombics in this example, LAMMPS will
+ # print out an error message and tell you to use a more efficient pair_style.
+ # To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the
+ # shell:
+
+ echo "pair_style hybrid lj/cut 10.0" >> system.in.init
+ sed -i 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings
+ sed -i 's/kspace_style/#kspace_style/g' system.in.init
+
+ # This will override the pair_style and pair_coeff commands in the
+ # system.in.init and system.in.settings files (created by moltemplate):
+
+ # 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 ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_visualize.txt
rename to tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_visualize.txt
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt
new file mode 100644
index 0000000000..d82d8cfd9b
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt
@@ -0,0 +1,31 @@
+import "oplsaa.lt"
+
+
+Propane inherits OPLSAA {
+
+ # atomID molID atomTyle charge X Y Z
+ write('Data Atoms') {
+ $atom:CH3a $mol:. @atom:10 0.0 -0.748 -0.015 0.024
+ $atom:CH2 $mol:. @atom:13 0.0 0.558 0.420 -0.278
+ $atom:CH3b $mol:. @atom:10 0.0 0.716 1.404 0.137
+ }
+
+ write('Data Bond List') {
+ $bond:CC1 $atom:CH3a $atom:CH2
+ $bond:CC2 $atom:CH2 $atom:CH3b
+ }
+
+ # These atom types are defined in the "oplsaa.lt" file
+ # (usually located in the "src/moltemplate_force_fields/" subdirectory)
+ # @atom:10 "N-Alkane CH3- (UA)"
+ # @atom:13 "Alkanes -CH2- (UA)"
+ #
+ # NOTE: UA means united atom (no explicit hydrogens).
+ # The first 56 atoms in the "oplsaa.lt" file are united atoms
+ #
+ # NOTE: Charges will be assigned by OPLSAA, so we leave them 0.0 here.
+ #
+ # (The "." in "$mol:." refers to this molecule-object's molecule-ID number.
+ # The "." simply means this molecule is not a part of a larger molecule.)
+
+}
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt
new file mode 100644
index 0000000000..6f266aac3d
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt
@@ -0,0 +1,37 @@
+import "propane.lt"
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+ 0.0 36.0 xlo xhi
+ 0.0 36.0 ylo yhi
+ 0.0 36.0 zlo zhi
+}
+
+# Now add methane molecules:
+
+propanes = new Propane [6].move(0, 0, 6)
+ [6].move(0, 6, 0)
+ [6].move(6, 0, 0)
+
+propanes[*][*][*].move(2.0, 2.0, 2.0)
+
+
+
+
+
+
+
+######################### WEIRD LAMMPS QUIRK:###############################
+# The default pair_style used with the OPLSAA forcefield requires that SOME
+# atoms have non-zero charge. Unfortunately, in this example none of them do.
+# (This does not happen very often.)
+# Since you don't need long-range coulombics in this example, LAMMPS will
+# terminate with an error message and ask you to use a more efficient pair_style
+# To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the shell
+#
+# echo "pair_style hybrid lj/cut 10.0" >> system.in.init
+# sed -i 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings
+# sed -i 's/kspace_style/#kspace_style/g' system.in.init
+#
+# This will override the pair_style and pair_coeff commands in the
+# system.in.init and system.in.settings files (created by moltemplate):
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.npt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.npt
new file mode 100644
index 0000000000..c1115f67bb
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.npt
@@ -0,0 +1,43 @@
+# 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 -------------------------------
+
+
+# -- minimization protocol --
+
+thermo 500
+thermo_style custom step temp etotal press vol
+minimize 6.0e-5 1.0e-6 500 400000
+
+write_data system_after_min.data
+
+# -- simulation protocol --
+
+reset_timestep 0
+timestep 1.0
+dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz element
+velocity all create 200.0 4928459 rot yes mom yes dist gaussian
+fix fxnpt all npt temp 200.0 200.0 100.0 iso 1.0 1.0 1000.0
+neigh_modify delay 5 every 1 check yes
+
+run 100000
+
+write_data system_after_npt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.nvt
new file mode 100644
index 0000000000..115bfe527f
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.nvt
@@ -0,0 +1,39 @@
+# 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"
+read_data "system_after_npt.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include "system.in.settings"
+include "system.in.charges"
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- simulation protocol --
+
+reset_timestep 0
+timestep 2.0
+thermo 500
+thermo_style custom step temp etotal press
+dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz element type
+dump_modify 1 element "C" "C"
+velocity all create 200.0 4928459 rot yes mom yes dist gaussian
+fix fxnvt all nvt temp 200.0 200.0 100.0
+neigh_modify delay 5 every 1 check yes
+
+run 1000000
+
+write_data system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README.TXT b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README.TXT
rename to tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_setup.sh b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_setup.sh
rename to tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_visualize.txt
rename to tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/images/AlCell_LR.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCell_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/images/AlCell_LR.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCell_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/images/AlCrystal10x10x10_t=0steps_LR.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCrystal10x10x10_t=0steps_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/images/AlCrystal10x10x10_t=0steps_LR.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCrystal10x10x10_t=0steps_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/images/AlCrystal10x10x10_t=20000steps_LR.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCrystal10x10x10_t=20000steps_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/images/AlCrystal10x10x10_t=20000steps_LR.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCrystal10x10x10_t=20000steps_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/README.sh b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/README.sh
rename to tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/al_cell.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/run.in b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/run.in
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/run.in
rename to tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/run.in
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_run.sh b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_run.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_run.sh
rename to tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_setup.sh b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_setup.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_setup.sh
rename to tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_setup.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_visualize.txt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_visualize.txt
rename to tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_visualize.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg
diff --git a/tools/moltemplate/common/images/ice_rect8_unitcell.png b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/images/ice_rect8_unitcell.png
similarity index 100%
rename from tools/moltemplate/common/images/ice_rect8_unitcell.png
rename to tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/images/ice_rect8_unitcell.png
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce.lt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt
diff --git a/tools/moltemplate/common/spce_ice_rect16.lt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt
similarity index 100%
rename from tools/moltemplate/common/spce_ice_rect16.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt
diff --git a/tools/moltemplate/common/spce_ice_rect32.lt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt
similarity index 100%
rename from tools/moltemplate/common/spce_ice_rect32.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect8.lt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect8.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/run.in.npt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/run.in.npt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/run.in.npt
rename to tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/run.in.npt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/run.in.nvt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/run.in.nvt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/run.in.nvt
rename to tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/run.in.nvt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README.TXT b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README.TXT
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README.TXT
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README.TXT
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_realistic_junctions.txt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_realistic_junctions.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_realistic_junctions.txt
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_realistic_junctions.txt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_run.sh b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_run.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_run.sh
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_setup.sh b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_setup.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_setup.sh
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_setup.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_visualize.txt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_visualize.txt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_visualize.txt
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_visualize.txt
diff --git a/tools/moltemplate/common/images/graphene_unit_cell.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/graphene_unit_cell.jpg
similarity index 100%
rename from tools/moltemplate/common/images/graphene_unit_cell.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/graphene_unit_cell.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/nanotube+walls+water_side_pbc_t=0ps_LR.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=0ps_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/nanotube+walls+water_side_pbc_t=0ps_LR.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=0ps_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/nanotube+walls+water_side_pbc_t=108ps_LR.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=108ps_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/nanotube+walls+water_side_pbc_t=108ps_LR.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=108ps_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/nanotube+walls+water_side_pbc_t=305ps_LR.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=305ps_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/nanotube+walls+water_side_pbc_t=305ps_LR.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=305ps_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/nanotube+walls+water_top_nopbc_t=0_LR.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_top_nopbc_t=0_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/nanotube+walls+water_top_nopbc_t=0_LR.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_top_nopbc_t=0_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/nanotube+walls_side_nopbc_LR.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/nanotube+walls_side_nopbc_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/nanotube+walls_side_nopbc_LR.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/nanotube+walls_side_nopbc_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/water_side_nopbc_LR.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/water_side_nopbc_LR.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/water_side_nopbc_LR.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/water_side_nopbc_LR.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/README.sh b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/README.sh
similarity index 91%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/README.sh
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/README.sh
index be179e8529..1cc480669d 100755
--- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/README.sh
+++ b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/README.sh
@@ -15,8 +15,8 @@
# Also, if you have not yet done this set your MOLTEMPLATE_PATH environment
# variable to access it. (See installation instructions.)
# Most likely some of the files in this example (like graphene.lt, tip3p2004.lt)
-# are not in this directory, but are in the "common" directory.
-# Set MOLTEMPLATE_PATH to point to the "common" directory.
+# are not in this directory, but are in the "src/moltemplate_force_fields/"
+# subdirectory.
#
# -----------------------------------------------------------
#
diff --git a/tools/moltemplate/common/graphene.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene.lt
similarity index 100%
rename from tools/moltemplate/common/graphene.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphene_walls.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene_walls.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphene_walls.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene_walls.lt
diff --git a/tools/moltemplate/common/graphite.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphite.lt
similarity index 100%
rename from tools/moltemplate/common/graphite.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphite.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/nanotube.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/nanotube.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/nanotube.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/nanotube.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/spce.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt
similarity index 95%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt
index 844e287324..d7c610fc0c 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/system.lt
+++ b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt
@@ -13,7 +13,7 @@ import "water_box.lt"
write_once("Data Boundary") {
-15.98682895386 15.98682895386 xlo xhi
-14.91 14.91 ylo yhi
- 0.0 80.00 zlo zhi
+ -31.0 31.00 zlo zhi
}
# ---------------------------------------------
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/water_box.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/water_box.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/watmw.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/watmw.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.npt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.npt
new file mode 100644
index 0000000000..2728a1f5ac
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.npt
@@ -0,0 +1,147 @@
+# PREREQUISITES:
+#
+# You must use moltemplate.sh to create 3 files:
+# system.data system.in.init system.in.settings
+# (You do not need to run LAMMPS to equilibrate the system before
+# using this file.)
+#
+# Requirements:
+# To run this system at constant pressure, it might help to compile LAMMPS with
+# the optional RIGID package, and use "fix rigid" on the carbon. (Optional.)
+# The use of fix rigid is controversial. This method is demonstrated below.
+# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED. This simulation may fail.
+# (However the "run.in.nvt" example in this directory should work.)
+# ------------------------------- Initialization Section --------------------
+
+include system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include system.in.settings
+
+# Use "neigh_modify" to turn off calculation of interactions between immobilized
+# atoms. (Note: group "cGraphene" was defined in the file "system.insettings")
+neigh_modify exclude group Cgraphene Cgraphene
+
+# ------------------------------- Run Section -------------------------------
+
+
+# Only the Cgraphene atoms are immobile.
+group mobile subtract all Cgraphene
+
+# (Note: The "Cgraphene" group was defined in system.in.settings.)
+
+
+# Unfortunately you can not use the LAMMPS "minimize" command on this system
+# because there is no way to immobilize the carbon graphene & nanotube atoms
+# during minimization. Instead, we can use langevin dynamics with a fast
+# damping parameter and a small timestep.
+
+print "--------- beginning minimization (using fix langevin) ---------"
+
+timestep 0.1
+fix fxlan mobile langevin 1.0 1.0 100.0 48279
+fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation)
+thermo 100
+run 2500
+
+unfix fxlan
+unfix fxnve
+
+# -- simulation protocol --
+
+print "--------- beginning simulation (using fix nvt) ---------"
+
+dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
+
+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
+thermo 200 # time interval for printing out "thermo" data
+
+
+
+
+
+# ------------------------- NPT ---------------------------
+
+
+# ------ QUESTIONABLE (see below): ------
+
+fix Ffreezestuff Cgraphene rigid single force * off off off torque * off off off
+
+# Comment:
+# The use of "fix rigid" to immobilize an object is somewhat controversial.
+# Feel free to omit it.
+# (Neither Trung or Steve Plimpton use fix rigid for immobilizing
+# molecules, but I noticed that at NPT, it does a better job of maintaining
+# the correct volume. However "fix rigid" has changed since then (2011),
+# so this may no longer be true. Please use this example with caution.)
+
+
+
+# Thermostat+Barostat
+# Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction
+
+fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0
+
+# ----------------------------------------
+
+# The next two lines recalculate the temperature using
+# only the mobile degrees of freedom (ie. water atom velocities):
+
+compute tempMobile mobile temp
+compute pressMobile all pressure tempMobile
+
+thermo_style custom step c_tempMobile c_pressMobile temp press vol
+
+fix_modify fxMoveStuff temp tempMobile
+
+reset_timestep 0
+
+timestep 0.25
+
+run 100000
+
+timestep 0.5
+
+run 200000
+
+# Hopefully the barostat is no longer oscillating. Increase the timestep and
+# also get get rid of "drag 2.0". (A non-zero drag parameter will result in
+# unrealistic fluctuations of volume under NPT conditions.)
+# drag 2.0 <-- commenting out
+#
+# Set temp=300K, pressure=0bar, and equilibrate volume only in the z direction
+unfix fxMoveStuff
+fix fxMoveStuff mobile npt temp 300 300 100 z 0 0 1000.0 dilate mobile
+fix_modify fxMoveStuff temp tempMobile
+
+timestep 0.5
+
+run 1000000
+
+write_data system_after_npt.data
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012,
+# but they should work also.)
+
+
+
+
+
+
+
+# ----- Comment: Avoid using fix rigid/npt on large single rigid objects -----
+#
+# Use of the following is not recommended:
+#
+# fix Ffreezestuff Cgraphene rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile
+# (temp=300K, pressure=200bar, and equilibrate volume only in the z direction)
+#
+# In my experience, the system becomes unstable when applying "fix rigid/npt"
+# to the immobile atoms, while also applying "fix npt" on the solvent atoms.
+# (It is probably a bad idea to use two barostats simultaneously.)
+# ----------------------------------------------------------------------------
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.nvt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.nvt
similarity index 84%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.nvt
rename to tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.nvt
index a86e9227a2..86253c45b9 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.nvt
+++ b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.nvt
@@ -19,6 +19,9 @@ read_data system.data
include system.in.settings
+# Use "neigh_modify" to turn off calculation of interactions between immobilized
+# atoms. (Note: group "cGraphene" was defined in the file "system.insettings")
+neigh_modify exclude group Cgraphene Cgraphene
# ----------------------------- Run Section -------------------------------
@@ -35,7 +38,7 @@ group mobile subtract all Cgraphene
# Unfortunately you can not use the LAMMPS "minimize" command on this system
# because there is no way to immobilize the carbon graphene & nanotube atoms
-# during minimization. Instead, we can use langevin dynamics with a large
+# during minimization. Instead, we can use langevin dynamics with a fast
# damping parameter and a small timestep.
print "--------- beginning minimization (using fix langevin) ---------"
@@ -53,13 +56,11 @@ unfix fxnve
print "--------- beginning simulation (using fix nvt) ---------"
-timestep 1.0
-dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
thermo_style custom step temp pe etotal press vol epair #ebond eangle edihed
thermo 500 # time interval for printing out "thermo" data
-
# Integrate the equations of motion:
fix fxMoveStuff mobile nvt temp 300.0 300.0 100.0
@@ -69,8 +70,9 @@ fix fxMoveStuff mobile nvt temp 300.0 300.0 100.0
compute tempMobile mobile temp
fix_modify fxMoveStuff temp tempMobile
-restart 5000000 restart_nvt
-run 10000000
+
+timestep 2.0
+run 5000000
write_data system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_run.sh b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_run.sh
rename to tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_setup.sh b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_setup.sh
rename to tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/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_examples/force_field_explicit/waterSPCE+Na+Cl/images/Cl.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/images/Cl.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/images/Na.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Na.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/images/Na.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Na.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/images/wat.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/wat.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/images/wat.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/wat.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg
rename to tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/ions.lt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/ions.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/spce.lt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/spce.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt
similarity index 83%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/system.lt
rename to tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt
index f43f4263e8..639222d182 100644
--- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/system.lt
+++ b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt
@@ -1,8 +1,5 @@
import "spce.lt" # <- This defines the SPCE water molecule. This file is
- # located in the "common" directory. You can either copy it
- # here, or (preferably), you can define a MOLTEMPLATE_PATH
- # environment variable and point it to "common".
- # (as explained in the installation section of the manual).
+ # located in the "src/moltemplate_force_fields" directory.
import "ions.lt" # <- This defines the ions "NaIon" and "ClIon".
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/run.in.npt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/run.in.npt
rename to tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/run.in.nvt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/run.in.nvt
rename to tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt
diff --git a/tools/moltemplate/moltemplate_manual.pdf b/tools/moltemplate/moltemplate_manual.pdf
index 24ebb08158017b15d8396ed8f8fe170600481748..14246f1559ec6088013e94c4bed4f9040bdc66b5 100644
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diff --git a/tools/moltemplate/src/bonds_by_type.py b/tools/moltemplate/src/bonds_by_type.py
old mode 100755
new mode 100644
index ae915e724c..786a6a8a86
--- a/tools/moltemplate/src/bonds_by_type.py
+++ b/tools/moltemplate/src/bonds_by_type.py
@@ -118,7 +118,7 @@ def LookupBondTypes(bond_types,
bondid_n = bond_ids_offset + len(bond_ids) + 1
bond_ids.append(prefix+str(bondid_n)+suffix)
bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[0]),
- ttree_lex.EscCharStrToChar(tokens[1])) )
+ ttree_lex.EscCharStrToChar(tokens[1])) )
else:
raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
@@ -130,16 +130,6 @@ def LookupBondTypes(bond_types,
else:
raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
- #elif section_name == "Data Bonds BondType AtomId AtomId":
- # if len(tokens) == 3:
- # bondid_n = bond_ids_offset + len(bond_ids) + 1
- # bond_ids.append(prefix+str(bondid_n)+suffix)
- # bond_types.append(ttree_lex.EscCharStrToChar(tokens[0]))
- # bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[1]),
- # ttree_lex.EscCharStrToChar(tokens[2])) )
- # else:
- # raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
-
else:
raise(ttree_lex.InputError('Internal Error ('+g_program_name+'): Unknown section name: \"'+section_name+'\"'))
@@ -204,7 +194,6 @@ def LookupBondTypes(bond_types,
atomtype1 = atomids2types[atomid1]
atomtype2 = atomids2types[atomid2]
- #for n in range(0, len(typepattern_to_coefftypes)):
for typepattern, coefftype in typepattern_to_coefftypes:
# use string comparisons to check if atom types match the pattern
@@ -241,7 +230,7 @@ if __name__ == "__main__":
try:
fname_atoms = None
- fname_bonds = None
+ fname_bond_list = None
fname_bondsbytype = None
section_name = 'Data Bond List' # (This will be replaced later.)
atom_style = 'full'
@@ -277,7 +266,7 @@ if __name__ == "__main__":
if i+1 >= len(argv):
raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
' text which might appear in the "Bonds" section of a LAMMPS data file.\n')
- fname_bonds = argv[i+1]
+ fname_bond_list = argv[i+1]
del(argv[i:i+2])
elif argv[i].lower() == '-bond-list':
@@ -285,7 +274,7 @@ if __name__ == "__main__":
raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
#raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
# ' text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n')
- fname_bonds = argv[i+1]
+ fname_bond_list = argv[i+1]
section_name = "Data Bond List"
del(argv[i:i+2])
@@ -344,7 +333,7 @@ if __name__ == "__main__":
bond_pairs = []
fatoms = open(fname_atoms, 'r')
- fbonds = open(fname_bonds, 'r')
+ fbonds = open(fname_bond_list, 'r')
fbondsbytype = open(fname_bondsbytype, 'r')
lines_atoms = fatoms.readlines()
lines_bonds = fbonds.readlines()
diff --git a/tools/moltemplate/src/chargepairs_by_type.py b/tools/moltemplate/src/chargepairs_by_type.py
new file mode 100644
index 0000000000..0d006abd5a
--- /dev/null
+++ b/tools/moltemplate/src/chargepairs_by_type.py
@@ -0,0 +1,389 @@
+#!/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
+# All rights reserved.
+
+"""
+ chargepairs_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS)
+ data file containing bonded many-body interactions by atom type
+ (and bond type), and generates a list of atom charges in LAMMPS input
+ script format consistent with those types (to the standard out).
+
+ Typical Usage:
+
+ chargepairs_by_type.py -atoms atoms.data \\
+ -bonds bonds.data \\
+ -chargepairsbytype chargepairs_by_type.data \\
+ > list_of_atom_charges.in
+
+"""
+
+# -bonds-ids-atom-pairs bonds_ids_atom_pairs.data \\
+
+import sys
+from collections import defaultdict
+#from extract_lammps_data import *
+#from nbody_by_type_lib import GenInteractions_str
+import ttree_lex
+#from ttree_lex import *
+from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
+
+
+
+def LookupChargePairs(chargebyatomid,
+ #bond_ids,
+ #bond_pairs,
+ lines_atoms,
+ lines_bonds,
+ lines_bond_list,
+ lines_chargepairsbytype,
+ atom_style,
+ section_name,
+ prefix='',
+ suffix=''):
+ #bond_ids_offset=0):
+ #report_progress = False):
+ """
+ LookupChargePairs() looks up partial-charge pair contributions from the
+ types of atoms participating in a bond.
+
+ Output:
+ ...It looks up the corresponding change in the partial charges for
+ each pair of atoms and stores this in the "chargebyatomid" dictionary.
+
+ Input (continued):
+ This function requires:
+ ...a list of bonded pairs of atoms
+ stored in the lines_bonds variable (from the "Data Bond List"
+ or "Data Bonds AtomId AtomId" sections)
+ ...and a list of atom types
+ stored in the lines_atoms variable (from the "Data Atoms" section)
+
+ ...and a list of charge-pairs-as-a-function-of-atom-types
+ stored in the lines_chargepairsbytype (from the "Data Bonds By Type" section)
+
+ """
+
+ column_names = AtomStyle2ColNames(atom_style)
+ i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
+
+ atomids = []
+ atomtypes = []
+ atomids2types = {}
+
+ for iv in range(0, len(lines_atoms)):
+ line = lines_atoms[iv].strip()
+ if '#' in line:
+ icomment = line.find('#')
+ line = (line[:icomment]).strip()
+ if len(line) > 0:
+ tokens = ttree_lex.SplitQuotedString(line)
+ if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)):
+ sys.stderr.write("\""+line+"\"\n")
+ raise(ttree_lex.InputError('Error not enough columns on line '+str(iv+1)+' of \"Atoms\" section.'))
+ tokens = ttree_lex.SplitQuotedString(line)
+ atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid])
+ atomids.append(atomid)
+ atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype])
+ atomtypes.append(atomtype)
+ atomids2types[atomid] = atomtype
+
+
+ #assert(isinstance(bond_ids, list))
+ #assert(isinstance(bond_types, list))
+ #assert(isinstance(bond_pairs, list))
+ #del bond_ids[:]
+ #del bond_types[:]
+ #del bond_pairs[:]
+ bond_pairs = []
+
+ for ie in range(0, len(lines_bond_list)):
+ line = lines_bond_list[ie].strip()
+ if '#' in line:
+ icomment = line.find('#')
+ line = (line[:icomment]).strip()
+ if len(line) == 0:
+ continue
+ tokens = ttree_lex.SplitQuotedString(line)
+ if len(tokens) == 3:
+ #bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0]))
+ bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[1]),
+ ttree_lex.EscCharStrToChar(tokens[2])) )
+ else:
+ raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
+
+
+ for ie in range(0, len(lines_bonds)):
+ line = lines_bonds[ie].strip()
+ if '#' in line:
+ icomment = line.find('#')
+ line = (line[:icomment]).strip()
+ if len(line) == 0:
+ continue
+ tokens = ttree_lex.SplitQuotedString(line)
+ if len(tokens) == 4:
+ #bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0]))
+ #bond_types.append(ttree_lex.EscCharStrToChar(tokens[1]))
+ bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[2]),
+ ttree_lex.EscCharStrToChar(tokens[3])) )
+ else:
+ raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
+
+
+
+ #for ie in range(0, len(lines_bonds_atomid_atomid)):
+ # line = lines_bonds_atomid_atomid[ie].strip()
+ # if '#' in line:
+ # icomment = line.find('#')
+ # line = (line[:icomment]).strip()
+ # if len(line) == 0:
+ # continue
+ # tokens = ttree_lex.SplitQuotedString(line)
+ # if len(tokens) == 2:
+ # #bondid_n = bond_ids_offset + len(bond_ids) + 1
+ # #bond_ids.append(prefix+str(bondid_n)+suffix)
+ # bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[0]),
+ # ttree_lex.EscCharStrToChar(tokens[1])) )
+ # else:
+ # raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
+
+
+
+ assert(len(bond_types) == 0)
+ typepattern_to_chargepairs = []
+ warning_unassigned_chargepairs = None
+
+ for i in range(0, len(lines_chargepairsbytype)):
+ line = lines_chargepairsbytype[i].strip()
+ if '#' in line:
+ icomment = line.find('#')
+ line = (line[:icomment]).strip()
+ if len(line) > 0:
+ tokens = ttree_lex.SplitQuotedString(line)
+
+ if (len(tokens) != 4):
+ raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Charge Pairs By Type\" section of data file.\n'
+ 'Offending line:\n'+
+ '\"'+line+'\"\n'
+ 'Expected 4 columns\n'))
+
+ chargepair = (float(tokens[2]),
+ float(tokens[3]))
+
+ typepattern = []
+
+ for typestr in tokens[:2]:
+ if ((len(typestr) >= 2) and
+ (typestr[0] == '/') and (typestr[-1] == '/')):
+ regex_str = typestr[1:-1]
+ typepattern.append( re.compile(regex_str) )
+ else:
+ typepattern.append(ttree_lex.EscCharStrToChar(typestr))
+
+ typepattern_to_chargepairs.append([typepattern, chargepair])
+
+
+ for atomid1, atomid2 in bond_pairs:
+
+ if atomid1 not in atomids2types:
+ raise ttree_lex.InputError('Error: atom \"'+atomid1+'\" not defined in \"Data Atoms\".\n'
+ ' This usually happens when the user mistypes one of the names of the\n'
+ ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
+ ' To find out where the mistake occured, search the \n'
+ ' \"ttree_assignments.txt\" file for:\n'
+ ' \"'+atomid1+'\"\n')
+
+ if atomid2 not in atomids2types:
+ raise ttree_lex.InputError('Error: atom \"'+atomid2+'\" not defined in \"Data Atoms\".\n'
+ ' This usually happens when the user mistypes one of the names of the\n'
+ ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
+ ' To find out where the mistake occured, search the \n'
+ ' \"ttree_assignments.txt\" file for:\n'
+ ' \"'+atomid2+'\"\n')
+
+
+ atomtype1 = atomids2types[atomid1]
+ atomtype2 = atomids2types[atomid2]
+
+ 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]
+ 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)
+
+
+ if warning_unassigned_chargepairs:
+ sys.stderr.write('---------------------------------------------------------------------------\n'
+ 'Warning: bonds found between atoms with no partial-charge rules.\n'
+ ' This means that somewhere you are using a force-field\n'
+ ' which assigns atomic charge according to the bonds these atoms\n'
+ ' participate in, AND at least one pair of bonded atoms does NOT have\n'
+ ' a rule defined to assign charges to that pair of atoms.\n'
+ ' This can happen if there is a problem with the force-field file\n'
+ ' OR if you are defining the charges for these atoms manually\n'
+ ' In the later case, it is not a problem.\n'
+ ' The first bond with this problem is between this pair of atoms:\n'
+ ' '+str(warning_unassigned_chargepairs[0])+'\n'
+ ' '+str(warning_unassigned_chargepairs[1])+'\n'
+ '---------------------------------------------------------------------------\n')
+
+
+
+
+
+if __name__ == "__main__":
+
+ g_program_name = __file__.split('/')[-1] # = 'nbody_by_type.py'
+ g_date_str = '2016-10-16'
+ g_version_str = '0.11'
+
+ ####### Main Code Below: #######
+ sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
+ if sys.version < '3':
+ sys.stderr.write(' (python version < 3)\n')
+ else:
+ sys.stderr.write('\n')
+
+ try:
+ fname_atoms = None
+ fname_bonds = None
+ fname_bond_list = None
+ fname_chargepairsbytype = None
+ section_name = 'Data Bond List' # (This will be replaced later.)
+ atom_style = 'full'
+ prefix=''
+ suffix=''
+ bond_lack_types = False
+
+ argv = [arg for arg in sys.argv]
+
+
+ # Loop over the remaining arguments not processed yet.
+ # These arguments are specific to the lttree.py program
+ # and are not understood by ttree.py:
+ i = 1
+ while i < len(argv):
+ #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
+ if ((argv[i].lower() == '-?') or
+ (argv[i].lower() == '--?') or
+ (argv[i].lower() == '-help') or
+ (argv[i].lower() == '-help')):
+ if i+1 >= len(argv):
+ sys.stdout.write(man_page_text+'\n')
+ sys.exit(0)
+
+ elif argv[i].lower() == '-atoms':
+ if i+1 >= len(argv):
+ raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
+ ' text which might appear in the "Atoms" section of a LAMMPS data file.\n')
+ fname_atoms = argv[i+1]
+ del(argv[i:i+2])
+
+ elif argv[i].lower() == '-bonds':
+ if i+1 >= len(argv):
+ raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
+ ' text which might appear in the "Bonds" section of a LAMMPS data file.\n')
+ fname_bonds = argv[i+1]
+ del(argv[i:i+2])
+
+ elif argv[i].lower() == '-bond-list':
+ if i+1 >= len(argv):
+ raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
+ #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
+ # ' text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n')
+ fname_bond_list = argv[i+1]
+ section_name = "Data Bond List"
+ del(argv[i:i+2])
+
+ elif ((argv[i].lower() == '-chargepairsbytype') or
+ (argv[i].lower() == '-chargepairs-by-type') or
+ (argv[i].lower() == '-charge-pairs-by-type')):
+ if i+1 >= len(argv):
+ raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
+
+ #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n'
+ # ' text which might appear in the "'+section_name+' By Type" section\n'
+ # ' of a LAMMPS data file.\n')
+ fname_chargepairsbytype = argv[i+1]
+ del(argv[i:i+2])
+
+ elif ((argv[i].lower() == '-atom-style') or
+ (argv[i].lower() == '-atom_style')):
+ if i+1 >= len(argv):
+ raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
+ ' (Or single quoted string which includes a space-separated\n'
+ ' list of column names.)\n')
+ atom_style = argv[i+1]
+ del(argv[i:i+2])
+
+ elif argv[i][0] == '-':
+ raise ttree_lex.InputError('Error('+g_program_name+'):\n'
+ 'Unrecogized command line argument \"'+argv[i]+'\"\n')
+ else:
+ i += 1
+
+ if len(argv) != 1:
+ # if there are more than 2 remaining arguments,
+ problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
+ raise ttree_lex.InputError('Syntax Error('+g_program_name+'):\n\n'
+ ' Problem with argument list.\n'
+ ' The remaining arguments are:\n\n'
+ ' '+(' '.join(problem_args))+'\n\n'
+ ' (The actual problem may be earlier in the argument list.)\n')
+
+ bond_types = []
+ fatoms = open(fname_atoms, 'r')
+ lines_bonds = []
+ lines_bond_list = []
+ fbonds = fbond_list = None
+ try:
+ if fname_bonds != None:
+ fbonds = open(fname_bonds, 'r')
+ lines_bonds = fbonds.readlines()
+ fbonds.close()
+ except IOError:
+ pass
+ try:
+ if fname_bond_list != None:
+ fbond_list = open(fname_bond_list, 'r')
+ lines_bond_list = fbond_list.readlines()
+ fbond_list.close()
+ except IOError:
+ pass
+ if ((len(lines_bonds) == 0) and (len(lines_bond_list) == 0)):
+ sys.stderr.write('Error('+g_program_name+'): No bonds defined for this system\n'
+ ' (This error may be a bug in moltemplate.)\n')
+ fchargepairsbytype = open(fname_chargepairsbytype, 'r')
+ lines_atoms = fatoms.readlines()
+
+ lines_chargepairsbytype = fchargepairsbytype.readlines()
+ fatoms.close()
+ fchargepairsbytype.close()
+ chargebyatomid = defaultdict(float)
+
+ LookupChargePairs(chargebyatomid,
+ lines_atoms,
+ lines_bonds,
+ lines_bond_list,
+ lines_chargepairsbytype,
+ atom_style,
+ section_name)
+
+ for atomid, charge in chargebyatomid.items():
+ sys.stdout.write(' set atom ' + str(atomid) +
+ ' charge ' + str(charge) + '\n')
+
+ except (ValueError, ttree_lex.InputError) as err:
+ sys.stderr.write('\n'+str(err)+'\n')
+ sys.exit(-1)
+
diff --git a/tools/moltemplate/src/dump2data.py b/tools/moltemplate/src/dump2data.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/extract_lammps_data.py b/tools/moltemplate/src/extract_lammps_data.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/ltemplify.py b/tools/moltemplate/src/ltemplify.py
old mode 100755
new mode 100644
index 2909456d2d..3ce6cb8e76
--- a/tools/moltemplate/src/ltemplify.py
+++ b/tools/moltemplate/src/ltemplify.py
@@ -361,7 +361,7 @@ try:
infer_types_from_comments = False
remove_coeffs_from_data_file = True
- argv = sys.argv
+ argv = [arg for arg in sys.argv]
i = 1
diff --git a/tools/moltemplate/src/lttree.py b/tools/moltemplate/src/lttree.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/lttree_check.py b/tools/moltemplate/src/lttree_check.py
old mode 100755
new mode 100644
index ad4625eedd..78b84b8ca7
--- a/tools/moltemplate/src/lttree_check.py
+++ b/tools/moltemplate/src/lttree_check.py
@@ -1978,8 +1978,14 @@ if __name__ == "__main__":
sys.stderr.write(' done\n'+g_program_name+': looking up @variables...')
AssignStaticVarPtrs(static_tree_root,
search_instance_commands=False)
+ replace_var_pairs = {}
+ FindReplacementVarPairs(static_tree_root, replace_var_pairs)
+ ReplaceVars(static_tree_root, replace_var_pairs,
+ search_instance_commands=False)
AssignStaticVarPtrs(static_tree_root,
search_instance_commands=True)
+ ReplaceVars(static_tree_root, replace_var_pairs,
+ search_instance_commands=True)
sys.stderr.write(' done\n')
#sys.stderr.write(' done\n\nclass_def_tree = ' + str(static_tree_root) + '\n\n')
@@ -2190,7 +2196,12 @@ if __name__ == "__main__":
in
pair_coeffs_defined)) and
(not HasWildCard(atom_binding.full_name)) and
- (not (('*','*') in pair_coeffs_defined))):
+ (not (('*','*') in pair_coeffs_defined)) and
+ (not (atom_binding.nptr.cat_name,
+ atom_binding.nptr.cat_node,
+ atom_binding.nptr.leaf_node)
+ in replace_var_pairs)):
+
raise InputError('---------------------------------------------------------------------\n'+
' Syntax error: Missing pair coeff.\n\n'+
' No pair coeffs for the \"'+atom_binding.full_name+'\" atom type have been\n'+
diff --git a/tools/moltemplate/src/lttree_postprocess.py b/tools/moltemplate/src/lttree_postprocess.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/moltemplate.sh b/tools/moltemplate/src/moltemplate.sh
index ed1506fde3..3a8d17bcd6 100755
--- a/tools/moltemplate/src/moltemplate.sh
+++ b/tools/moltemplate/src/moltemplate.sh
@@ -3,14 +3,14 @@
# Author: Andrew Jewett (jewett.aij at g mail)
-# http://www.chem.ucsb.edu/~sheagroup
+# http://www.moltemplate.org
# 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="1.34"
-G_DATE="2015-11-18"
+G_VERSION="1.40"
+G_DATE="2016-10-19"
echo "${G_PROGRAM_NAME} v${G_VERSION} ${G_DATE}" >&2
echo "" >&2
@@ -99,9 +99,15 @@ IFS=$OIFS
-IMOLPATH=""
-if [ -n "${MOLTEMPLATE_PATH}" ]; then
- IMOLPATH="-importpath \"${MOLTEMPLATE_PATH}\""
+# Directory moltemplate looks for popular force-fields files:
+#IMOLPATH=""
+#if [ -n "${MOLTEMPLATE_PATH}" ]; then
+# IMOLPATH="-importpath \"${MOLTEMPLATE_PATH}\""
+#fi
+if [ -d "${SCRIPT_DIR}/moltemplate_force_fields" ]; then
+ IMOLPATH="-importpath \"${SCRIPT_DIR}/moltemplate_force_fields\""
+else
+ IMOLPATH=""
fi
# command that invokes lttree.py
@@ -130,6 +136,7 @@ data_masses="Data Masses"
data_velocities="Data Velocities"
data_bonds="Data Bonds"
data_bond_list="Data Bond List"
+data_bonds_atomid_atomid="Data Bonds AtomId AtomId"
data_angles="Data Angles"
data_dihedrals="Data Dihedrals"
data_impropers="Data Impropers"
@@ -141,6 +148,7 @@ data_pair_coeffs="Data Pair Coeffs"
data_pairij_coeffs="Data PairIJ Coeffs"
# interactions-by-type (not id. This is not part of the LAMMPS standard.)
+data_chargepairs_by_type="Data Charge Pairs By Type"
data_bonds_by_type="Data Bonds By Type"
data_angles_by_type="Data Angles By Type"
data_dihedrals_by_type="Data Dihedrals By Type"
@@ -177,6 +185,7 @@ in_prefix_no_space="In"
in_init="In Init"
in_settings="In Settings"
in_coords="In Coords"
+in_charges="In Charges"
# If present, the various "In " files contain commands which should be
# included by the user in their LAMMPS input script. (This task is left
@@ -528,8 +537,8 @@ while [ "$i" -lt "$ARGC" ]; do
echo "-----------------------" >&2
echo "" >&2
echo "Error: The \"-atomstyle\" argument should be followed by an atom style." >&2
- echo " (See the \"atom_style\" command in the LAMMPS documentation.\n" >&2
- echo " Note: hybrid atom styles are allowed but should be enclosed in quotes.)\n" >&2
+ echo " (See the \"atom_style\" command in the LAMMPS documentation." >&2
+ echo " Note: hybrid atom styles are allowed but should be enclosed in quotes.)" >&2
exit 8
fi
@@ -600,10 +609,10 @@ done
if [ -z "$ATOM_STYLE" ]; then
- #echo '########################################################\n' >&2
- #echo '## WARNING: atom_style unspecified ##\n' >&2
- #echo '## Assuming atom_style = \"full\" ##\n' >&2
- #echo '########################################################\n' >&2
+ #echo '########################################################' >&2
+ #echo '## WARNING: atom_style unspecified ##' >&2
+ #echo '## Assuming atom_style = \"full\" ##' >&2
+ #echo '########################################################' >&2
ATOM_STYLE="full"
fi
@@ -703,16 +712,25 @@ if [ -s "${data_atoms}" ]; then
fi
mv -f "${data_atoms}.tmp" "${data_atoms}"
else
- echo "Error: There are no atoms in your system." >&2
+ echo "Error: There are no atoms in your system. Suggestions:" >&2
+ echo "" >&2
+ echo " Make sure that you have the correct number of curly parenthesis {}." >&2
+ echo " (Extra \"}\" parenthesis can cause this error.)" >&2
+ echo "" >&2
+ echo " Your files must contain at least one" >&2
+ echo " write(\"${data_atoms}\")" >&2
+ echo " command. These commands are typically located somewhere in" >&2
+ echo " one of the molecule object(s) you have defined." >&2
echo "" >&2
- echo " Make sure that the object(s) you created are indeed molecules." >&2
- echo " (Molecule objects must contain at least one" >&2
- echo " write(\"${data_atoms}\") command.)" >&2
+ echo " This error often occurs if your input files lack \"new\" commands." >&2
+ echo " Once you have defined a type of molecule, you must create a copy" >&2
+ echo " of it using \"new\", if you want it to appear in your simulation." >&2
+ echo " See the moltemplate manual or online tutorials for examples." >&2
echo "" >&2
- echo " (This error often occurs if you instantiated an object" >&2
- echo " which you thought was a molecule, but it is actually" >&2
- echo " only a namespace, a force-field name or category" >&2
- echo " containing the definitions of other molecules.)" >&2
+ echo " (This error also occurs if you instantiated an object using \"new\"" >&2
+ echo " which you thought was a molecule, but it is actually only a" >&2
+ echo " namespace, a force-field name or category containing only the" >&2
+ echo " definitions of other molecules, lacking any atoms of its own.)" >&2
echo "" >&2
exit 200
fi
@@ -720,6 +738,54 @@ fi
+# ---------------- ChargePairs By Type ------------------
+# Assign atom charge according to who they are bonded to
+
+if [ -s "$data_chargepairs_by_type" ]; then
+ echo "Looking up partial charge contributions from bonds" >&2
+ #-- Generate a file containing bondid bondtype atomid1 atomid2 --
+ if ! $PYTHON_COMMAND "${SCRIPT_DIR}/chargepairs_by_type.py" \
+ -atom-style "$ATOM_STYLE" \
+ -atoms "${data_atoms}.template" \
+ -bonds "${data_bonds}.template" \
+ -bond-list "${data_bond_list}.template" \
+ -chargepairsbytype "${data_chargepairs_by_type}.template" \
+ > gen_charges.template.tmp; then
+ exit 4
+ fi
+
+ # ---- cleanup: ----
+ # ---- Create or re-build the "${in_charges}.template" file ----
+ # Instert these lines into the "${in_charges}.template" file which includes
+ # the newly generated interactions. (Note: these are in .template format)
+
+ cp gen_charges.template.tmp new_charges.template.tmp
+ if [ -s "${in_charges}.template" ]; then
+ # Then append existing "Bonds" to the end of the generated interactions
+ # (Hopefully this way they will override those interactions.)
+ cat "${in_charges}.template" >> new_charges.template.tmp
+ fi
+ mv -f new_charges.template.tmp "${in_charges}.template"
+
+ # ---- Re-build (render) the "$in_charges" file ----
+ # Now substitute these variable values (assignments) into the variable
+ # 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 ! $PYTHON_COMMAND "${SCRIPT_DIR}/ttree_render.py" \
+ ttree_assignments.txt \
+ < "${in_charges}.template" \
+ >> "${in_charges}"; then
+ exit 6
+ fi
+ echo "" >&2
+
+ rm -f gen_charges.template.tmp new_charges.template.tmp
+
+ echo "" >&2
+fi
+
+
+
# ---------------- Interactions By Type -----------------
# At the time of writing, bonded-interactions-by-atom-type were not
@@ -731,15 +797,15 @@ fi
if [ -s "${data_bond_list}.template" ]; then
if [ ! -s "$data_bonds_by_type" ]; then
- echo "Error: You have a \"Data Bond List\", section somewhere\n"
- echo " without a \"Data Bonds By Type\" section to support it.\n"
- echo " (Did you mean to use \"Data Bonds\" instead?)\n"
+ echo "Error: You have a \"Data Bond List\", section somewhere"
+ echo " without a \"Data Bonds By Type\" section to support it."
+ echo " (Did you mean to use \"Data Bonds\" instead?)"
echo "Details:"
- echo " Unlike the \"Data Bonds\" section, the \"Data Bond List\" section\n"
- echo " allows the user to omit the bond types. Instead moltemplate attempts\n"
- echo " to infer the type of bond by considering the pair of atom types.\n"
- echo " However you must define a \"Data Bonds By Type\" section\n"
- echo " to make this feature work (or use \"Data Bonds\" instead).\n"
+ echo " Unlike the \"Data Bonds\" section, the \"Data Bond List\" section"
+ echo " allows the user to omit the bond types. Instead moltemplate attempts"
+ echo " to infer the type of bond by considering the pair of atom types."
+ echo " However you must define a \"Data Bonds By Type\" section"
+ echo " to make this feature work (or use \"Data Bonds\" instead)."
exit 15
fi
@@ -808,11 +874,21 @@ if [ -s "${data_bond_list}.template" ]; then
echo "" >&2
rm -f gen_bonds.template.tmp new_bonds.template.tmp
+
+ echo "" >&2
+
fi
+
+
+
+
+
+
+
for FILE in "$data_angles_by_type"*.template; do
if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then
@@ -833,9 +909,9 @@ for FILE in "$data_angles_by_type"*.template; do
else
echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
if [ ! -s "${SCRIPT_DIR}/nbody_alternate_symmetry/$SUBGRAPH_SCRIPT" ]; then
- echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2
- echo " It should be located in this directory:\n" >&2
- echo " ${SCRIPT_DIR}/nbody_alternate_symmetry/\n" >&2
+ echo "Error: File \"$SUBGRAPH_SCRIPT\" not found." >&2
+ echo " It should be located in this directory:" >&2
+ echo " ${SCRIPT_DIR}/nbody_alternate_symmetry/" >&2
exit 4
fi
fi
@@ -926,9 +1002,9 @@ for FILE in "$data_dihedrals_by_type"*.template; do
else
echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
if [ ! -s "${SCRIPT_DIR}/nbody_alternate_symmetry/$SUBGRAPH_SCRIPT" ]; then
- echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2
- echo " It should be located in this directory:\n" >&2
- echo " ${SCRIPT_DIR}/nbody_alternate_symmetry/\n" >&2
+ echo "Error: File \"$SUBGRAPH_SCRIPT\" not found." >&2
+ echo " It should be located in this directory:" >&2
+ echo " ${SCRIPT_DIR}/nbody_alternate_symmetry/" >&2
exit 4
fi
fi
@@ -1021,9 +1097,9 @@ for FILE in "$data_impropers_by_type"*.template; do
else
echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
if [ ! -s "${SCRIPT_DIR}/nbody_alternate_symmetry/$SUBGRAPH_SCRIPT" ]; then
- echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2
- echo " It should be located in this directory:\n" >&2
- echo " ${SCRIPT_DIR}/nbody_alternate_symmetry/\n" >&2
+ echo "Error: File \"$SUBGRAPH_SCRIPT\" not found." >&2
+ echo " It should be located in this directory:" >&2
+ echo " ${SCRIPT_DIR}/nbody_alternate_symmetry/" >&2
exit 4
fi
fi
@@ -1837,6 +1913,7 @@ OIFS=$IFS
#IFS=$'\n'
IFS="
"
+rm -f ttree_replacements.txt >/dev/null 2>&1 || true
for file in $MOLTEMPLATE_TEMP_FILES; do
if [ -e "$file" ]; then
rm -f "output_ttree/$file" >/dev/null 2>&1 || true
diff --git a/tools/moltemplate/src/docs_useful_scripts/docs_dump2data.txt b/tools/moltemplate/src/moltemplate_docs_useful_scripts/docs_dump2data.txt
similarity index 100%
rename from tools/moltemplate/src/docs_useful_scripts/docs_dump2data.txt
rename to tools/moltemplate/src/moltemplate_docs_useful_scripts/docs_dump2data.txt
diff --git a/tools/moltemplate/src/docs_useful_scripts/docs_extract_lammps_data.txt b/tools/moltemplate/src/moltemplate_docs_useful_scripts/docs_extract_lammps_data.txt
similarity index 100%
rename from tools/moltemplate/src/docs_useful_scripts/docs_extract_lammps_data.txt
rename to tools/moltemplate/src/moltemplate_docs_useful_scripts/docs_extract_lammps_data.txt
diff --git a/tools/moltemplate/src/docs_useful_scripts/docs_raw2data.txt b/tools/moltemplate/src/moltemplate_docs_useful_scripts/docs_raw2data.txt
similarity index 100%
rename from tools/moltemplate/src/docs_useful_scripts/docs_raw2data.txt
rename to tools/moltemplate/src/moltemplate_docs_useful_scripts/docs_raw2data.txt
diff --git a/tools/moltemplate/common/amber/README.TXT b/tools/moltemplate/src/moltemplate_force_fields/amber/README.TXT
similarity index 100%
rename from tools/moltemplate/common/amber/README.TXT
rename to tools/moltemplate/src/moltemplate_force_fields/amber/README.TXT
diff --git a/tools/moltemplate/common/amber/amberparm2lt.sh b/tools/moltemplate/src/moltemplate_force_fields/amber/amberparm2lt.sh
similarity index 100%
rename from tools/moltemplate/common/amber/amberparm2lt.sh
rename to tools/moltemplate/src/moltemplate_force_fields/amber/amberparm2lt.sh
diff --git a/tools/moltemplate/common/amber/amberparm_angle_to_lt.py b/tools/moltemplate/src/moltemplate_force_fields/amber/amberparm_angle_to_lt.py
similarity index 100%
rename from tools/moltemplate/common/amber/amberparm_angle_to_lt.py
rename to tools/moltemplate/src/moltemplate_force_fields/amber/amberparm_angle_to_lt.py
diff --git a/tools/moltemplate/common/amber/amberparm_bond_to_lt.py b/tools/moltemplate/src/moltemplate_force_fields/amber/amberparm_bond_to_lt.py
similarity index 100%
rename from tools/moltemplate/common/amber/amberparm_bond_to_lt.py
rename to tools/moltemplate/src/moltemplate_force_fields/amber/amberparm_bond_to_lt.py
diff --git a/tools/moltemplate/common/amber/amberparm_dihedral_to_lt.py b/tools/moltemplate/src/moltemplate_force_fields/amber/amberparm_dihedral_to_lt.py
similarity index 100%
rename from tools/moltemplate/common/amber/amberparm_dihedral_to_lt.py
rename to tools/moltemplate/src/moltemplate_force_fields/amber/amberparm_dihedral_to_lt.py
diff --git a/tools/moltemplate/common/amber/amberparm_improper_to_lt.py b/tools/moltemplate/src/moltemplate_force_fields/amber/amberparm_improper_to_lt.py
similarity index 100%
rename from tools/moltemplate/common/amber/amberparm_improper_to_lt.py
rename to tools/moltemplate/src/moltemplate_force_fields/amber/amberparm_improper_to_lt.py
diff --git a/tools/moltemplate/common/amber/amberparm_mass_to_lt.py b/tools/moltemplate/src/moltemplate_force_fields/amber/amberparm_mass_to_lt.py
similarity index 100%
rename from tools/moltemplate/common/amber/amberparm_mass_to_lt.py
rename to tools/moltemplate/src/moltemplate_force_fields/amber/amberparm_mass_to_lt.py
diff --git a/tools/moltemplate/common/amber/amberparm_pair_to_lt.py b/tools/moltemplate/src/moltemplate_force_fields/amber/amberparm_pair_to_lt.py
similarity index 100%
rename from tools/moltemplate/common/amber/amberparm_pair_to_lt.py
rename to tools/moltemplate/src/moltemplate_force_fields/amber/amberparm_pair_to_lt.py
diff --git a/tools/moltemplate/common/gaff.lt b/tools/moltemplate/src/moltemplate_force_fields/gaff.lt
similarity index 99%
rename from tools/moltemplate/common/gaff.lt
rename to tools/moltemplate/src/moltemplate_force_fields/gaff.lt
index 9506cef9cc..82063a721b 100644
--- a/tools/moltemplate/common/gaff.lt
+++ b/tools/moltemplate/src/moltemplate_force_fields/gaff.lt
@@ -17,6 +17,7 @@
# 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") {
@@ -25,6 +26,7 @@
# : : :
# }
# }
+#
#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.)
####################################################################
# Moltemplate can not assign atom charge. You must assign atomic
@@ -32,6 +34,11 @@
####################################################################
+
+
+
+
+
GAFF {
# ----------------------------------------------------------------------
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphene.lt b/tools/moltemplate/src/moltemplate_force_fields/graphene.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphene.lt
rename to tools/moltemplate/src/moltemplate_force_fields/graphene.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphite.lt b/tools/moltemplate/src/moltemplate_force_fields/graphite.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphite.lt
rename to tools/moltemplate/src/moltemplate_force_fields/graphite.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/graphene_unit_cell.jpg b/tools/moltemplate/src/moltemplate_force_fields/images/graphene_unit_cell.jpg
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/graphene_unit_cell.jpg
rename to tools/moltemplate/src/moltemplate_force_fields/images/graphene_unit_cell.jpg
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/images/ice_rect8_unitcell.png b/tools/moltemplate/src/moltemplate_force_fields/images/ice_rect8_unitcell.png
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/images/ice_rect8_unitcell.png
rename to tools/moltemplate/src/moltemplate_force_fields/images/ice_rect8_unitcell.png
diff --git a/tools/moltemplate/common/images/spce_ball_and_stick.jpg b/tools/moltemplate/src/moltemplate_force_fields/images/spce_ball_and_stick.jpg
similarity index 100%
rename from tools/moltemplate/common/images/spce_ball_and_stick.jpg
rename to tools/moltemplate/src/moltemplate_force_fields/images/spce_ball_and_stick.jpg
diff --git a/tools/moltemplate/src/moltemplate_force_fields/loplsaa.lt b/tools/moltemplate/src/moltemplate_force_fields/loplsaa.lt
new file mode 100644
index 0000000000..7901021e12
--- /dev/null
+++ b/tools/moltemplate/src/moltemplate_force_fields/loplsaa.lt
@@ -0,0 +1,153 @@
+###########################################################################
+## 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 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)
+
+
+import "oplsaa.lt" # <-- Load the ordinary OPLS parameters
+ # We will extend and override them below
+
+
+
+OPLSAA {
+
+ # Additional atom types and parameters appended to the OPLSAA force-field:
+
+ 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: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: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)"
+ set type @atom:280L charge -0.06 # "Cytosine C5 (LOPLS)"
+ set type @atom:281L charge 0.1 # "Cytosine C6 (LOPLS)"
+ set type @atom:324L charge -0.06 # "CytosineH+ C5 (LOPLS)"
+ 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: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: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)"
+ } #(end of atom partial charges)
+
+
+ write_once("Data Masses") {
+ @atom:80L 12.011
+ @atom:81L 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:169L 12.011
+ @atom:266L 12.011
+ @atom:267L 12.011
+ @atom:280L 12.011
+ @atom:281L 12.011
+ @atom:324L 12.011
+ @atom:325L 12.011
+ @atom:340L 12.011
+ @atom:342L 12.011
+ @atom:458L 12.011
+ @atom:459L 12.011
+ @atom:649L 12.011
+ @atom:900L 12.011
+ @atom:901L 12.011
+ @atom:902L 12.011
+ } #(end of atom masses)
+
+
+ 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
+ } #(end of pair_coeffs)
+
+
+ # ------- 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)
+
+ # Bond parameters for these atoms are not modified
+
+ # Angle parameters for these atoms are not modified
+
+ # Improper parameters for these atoms are not modified
+
+ # Dihedral parameters for some of these atoms are modified:
+
+ 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
+ } #(end of dihedral_coeffs)
+
+ 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
diff --git a/tools/moltemplate/src/moltemplate_force_fields/oplsaa.lt b/tools/moltemplate/src/moltemplate_force_fields/oplsaa.lt
new file mode 100644
index 0000000000..48d6f9ec63
--- /dev/null
+++ b/tools/moltemplate/src/moltemplate_force_fields/oplsaa.lt
@@ -0,0 +1,8934 @@
+# This file contains OPLSAA parameters and rules for creating
+# angle, dihedral, and improper interactions according to OPLSAA conventions.
+#
+# USAGE: You can create molecules using this force-field this way:
+#
+# MyMolecule inherits OPLSAA {
+# # atom-id mol-id atom-type charge X Y Z
+# write('Data Atoms') {
+# $atom:C1 $mol @atom:88 0.00 -0.6695 0.000000 0.000000
+# $atom:H11 $mol @atom:89 0.00 -1.234217 -0.854458 0.000000
+# : : : : : :
+# }
+# }
+#
+# 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
+# (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.
+
+
+OPLSAA {
+
+ write_once("In Charges") {
+ set type @atom:1 charge -0.22 # "Fluoride -CH2-F (UA)"
+ set type @atom:2 charge 0.22 # "Fluoride -CH2-F (UA)"
+ set type @atom:3 charge 0.55 # "Acetic Acid -COOH (UA)"
+ set type @atom:4 charge -0.5 # "Acetic Acid >C=O (UA)"
+ set type @atom:5 charge -0.58 # "Acetic Acid -OH (UA)"
+ set type @atom:6 charge 0.08 # "Acetic Acid CH3- (UA)"
+ set type @atom:7 charge 0.45 # "Acetic Acid -OH (UA)"
+ set type @atom:8 charge 0.0 # "Methane CH4 (UA)"
+ set type @atom:9 charge 0.0 # "Ethane CH3- (UA)"
+ set type @atom:10 charge 0.0 # "N-Alkane CH3- (UA)"
+ set type @atom:11 charge 0.0 # "Isobutane CH3- (UA)"
+ set type @atom:12 charge 0.0 # "Neopentane CH3- (UA)"
+ set type @atom:13 charge 0.0 # "Alkanes -CH2- (UA)"
+ set type @atom:14 charge 0.0 # "1-Alkene CH2= (UA)"
+ set type @atom:15 charge 0.0 # "Isobutane CH (UA)"
+ set type @atom:16 charge 0.0 # "2-Alkene -CH= (UA)"
+ set type @atom:17 charge 0.0 # "Aromatic CH (UA)"
+ set type @atom:18 charge 0.0 # "Neopentane C (UA)"
+ set type @atom:19 charge 0.0 # "Isobutene >C= (UA)"
+ set type @atom:20 charge -0.7 # "Alcohol OH (UA)"
+ set type @atom:21 charge 0.435 # "Alcohol OH (UA)"
+ set type @atom:22 charge 0.265 # "Methanol CH3- (UA)"
+ set type @atom:23 charge 0.265 # "Ethanol -CH2OH (UA)"
+ set type @atom:24 charge -0.47 # "Hydrogen Sulfide H2S"
+ set type @atom:25 charge -0.45 # "Alkyl Sulfide RSH (UA)"
+ set type @atom:26 charge -0.47 # "Thioether RSR (UA)"
+ set type @atom:27 charge -0.3 # "Disulfide RSSR (UA)"
+ set type @atom:28 charge 0.235 # "Hydrogen Sulfide H2S"
+ set type @atom:29 charge 0.27 # "Alkyl Sulfide RSH (UA)"
+ set type @atom:30 charge 0.18 # "Methyl Sulfide CH3 (UA)"
+ set type @atom:31 charge 0.18 # "Alkyl Sulfide CH2 (UA)"
+ set type @atom:32 charge 0.235 # "Thioether CH3 (UA)"
+ set type @atom:33 charge 0.235 # "Thioether CH2 (UA)"
+ set type @atom:34 charge 0.3 # "Disulfide CH3 (UA)"
+ set type @atom:35 charge 0.3 # "Disulfide CH2 (UA)"
+ set type @atom:36 charge -0.43 # "Acetonitrile -CN (UA)"
+ set type @atom:37 charge 0.28 # "Acetonitrile -CN (UA)"
+ set type @atom:38 charge 0.15 # "Acetonitrile CH3 (UA)"
+ set type @atom:39 charge 0.265 # "Isopropanol >CHOH (UA)"
+ set type @atom:40 charge 0.265 # "t-Butanol COH (UA)"
+ set type @atom:41 charge -0.5 # "Ether ROR (UA)"
+ set type @atom:42 charge 0.25 # "Ether CH3-OR (UA)"
+ set type @atom:43 charge 0.25 # "Ether -CH2-OR (UA)"
+ set type @atom:44 charge 0.5 # "Methylene Chloride (UA)"
+ set type @atom:45 charge -0.25 # "Methylene Chloride (UA)"
+ set type @atom:46 charge 0.42 # "Chloroform CHCl3 (UA)"
+ set type @atom:47 charge -0.14 # "Chloroform CHCl3 (UA)"
+ set type @atom:48 charge 0.248 # "Carbon Tetrachloride"
+ set type @atom:49 charge -0.062 # "Carbon Tetrachloride"
+ set type @atom:50 charge 0.139 # "DMSO >S=O (UA)"
+ set type @atom:51 charge -0.459 # "DMSO >S=O (UA)"
+ set type @atom:52 charge 0.16 # "DMSO CH3- (UA)"
+ set type @atom:53 charge -0.5 # "DMF C=O (UA)"
+ set type @atom:54 charge -0.57 # "DMF CON< (UA)"
+ set type @atom:55 charge 0.5 # "DMF C=O (UA)"
+ set type @atom:56 charge 0.285 # "DMF CH3- (UA)"
+ set type @atom:57 charge 0.0 # "Dummy Atom"
+ set type @atom:58 charge 0.0 # "Helium Atom"
+ set type @atom:59 charge 0.0 # "Neon Atom"
+ set type @atom:60 charge 0.0 # "Argon Atom"
+ set type @atom:61 charge 0.0 # "Krypton Atom"
+ set type @atom:62 charge 0.0 # "Xenon Atom"
+ set type @atom:63 charge -0.834 # "TIP3P Water O"
+ set type @atom:64 charge 0.417 # "TIP3P Water H"
+ set type @atom:65 charge 0.0 # "TIP4P Water O"
+ set type @atom:66 charge 0.52 # "TIP4P Water H"
+ set type @atom:67 charge -1.04 # "TIP4P Water M"
+ set type @atom:68 charge -0.822 # "TIP3F Water O"
+ set type @atom:69 charge 0.411 # "TIP3F Water H"
+ set type @atom:70 charge 0.0 # "TIP4F Water O"
+ set type @atom:71 charge 0.511 # "TIP4F Water H"
+ set type @atom:72 charge -1.022 # "TIP4F Water M"
+ set type @atom:73 charge 0.0 # "TIP5P Water O"
+ set type @atom:74 charge 0.241 # "TIP5P Water H"
+ set type @atom:75 charge -0.241 # "TIP5P Water LP"
+ set type @atom:76 charge -0.82 # "SPC Water O"
+ set type @atom:77 charge 0.41 # "SPC Water H"
+ set type @atom:78 charge -1.02 # "Ammonia NH3"
+ set type @atom:79 charge 0.34 # "Ammonia NH3"
+ set type @atom:80 charge -0.18 # "Alkane CH3-"
+ set type @atom:81 charge -0.12 # "Alkane -CH2-"
+ set type @atom:82 charge -0.06 # "Alkane >CH-"
+ set type @atom:83 charge -0.24 # "Methane CH4"
+ set type @atom:84 charge 0.0 # "Alkane >C<"
+ set type @atom:85 charge 0.06 # "Alkane H-C"
+ set type @atom:86 charge 0.0 # "Alkene R2-C="
+ set type @atom:87 charge -0.115 # "Alkene RH-C="
+ set type @atom:88 charge -0.23 # "Alkene H2-C="
+ set type @atom:89 charge 0.115 # "Alkene H-C="
+ set type @atom:90 charge -0.115 # "Aromatic C"
+ set type @atom:91 charge 0.115 # "Aromatic H-C"
+ set type @atom:92 charge 0.0 # "Naphthalene Fusion C"
+ set type @atom:93 charge -0.065 # "Ethyl Benzene CH3-"
+ set type @atom:94 charge -0.005 # "Ethyl Benzene -CH2-"
+ set type @atom:95 charge -0.115 # "Diene =CH-CH="
+ set type @atom:96 charge -0.683 # "Alcohol -OH"
+ set type @atom:97 charge 0.418 # "Alcohol -OH"
+ set type @atom:98 charge 0.04 # "Methanol CH3-"
+ set type @atom:99 charge 0.145 # "Alcohol CH3OH & RCH2OH"
+ set type @atom:100 charge 0.205 # "Alcohol R2CHOH"
+ set type @atom:101 charge 0.265 # "Alcohol R3COH"
+ set type @atom:102 charge 0.1263 # "Trifluoroethanol -CH2-"
+ set type @atom:103 charge 0.5323 # "Trifluoroethanol CF3-"
+ set type @atom:104 charge -0.6351 # "Trifluoroethanol -OH"
+ set type @atom:105 charge 0.4286 # "Trifluoroethanol -OH"
+ set type @atom:106 charge -0.2057 # "Trifluoroethanol F"
+ set type @atom:107 charge 0.0825 # "Trifluoroethanol -CH2-"
+ set type @atom:108 charge 0.15 # "Phenol C-OH"
+ set type @atom:109 charge -0.585 # "Phenol -OH"
+ set type @atom:110 charge 0.435 # "Phenol -OH"
+ set type @atom:111 charge -0.7 # "Diol -OH"
+ set type @atom:112 charge 0.435 # "Diol -OH"
+ set type @atom:113 charge -0.73 # "Triol -OH"
+ set type @atom:114 charge 0.465 # "Triol -OH"
+ set type @atom:115 charge 0.145 # "Diol & Triol -CH2OH"
+ set type @atom:116 charge 0.205 # "Diol & Triol -CHROH"
+ set type @atom:117 charge 0.265 # "Diol & Triol -CR2OH"
+ set type @atom:118 charge 0.06 # "Diol & Triol H-COH"
+ set type @atom:119 charge -0.17 # "Diphenyl Ether"
+ set type @atom:120 charge 0.0 # "Diene =CR-CR="
+ set type @atom:121 charge -0.285 # "Anisole -OCH3"
+ set type @atom:122 charge -0.4 # "Dialkyl Ether -O-"
+ set type @atom:123 charge 0.11 # "Methyl Ether CH3OR"
+ set type @atom:124 charge 0.14 # "Ethyl Ether -CH2OR"
+ set type @atom:125 charge 0.17 # "Isopropyl Ether >CHOR"
+ set type @atom:126 charge 0.2 # "t-Butyl Ether COR"
+ set type @atom:127 charge 0.03 # "Alkyl Ether H-COR"
+ set type @atom:128 charge -0.4 # "Acetal RO-CR2OX"
+ set type @atom:129 charge -0.7 # "Hemiacetal -OH"
+ set type @atom:130 charge 0.435 # "Hemiacetal -OH"
+ set type @atom:131 charge 0.2 # "Acetal RO-CH2-OR"
+ set type @atom:132 charge 0.1 # "Acetal RO-CH2-OR"
+ set type @atom:133 charge 0.265 # "Hemiacetal RO-CH2-OH"
+ set type @atom:134 charge 0.1 # "Hemiacetal RO-CH2-OH"
+ set type @atom:135 charge 0.3 # "Acetal RO-CHR-OR"
+ set type @atom:136 charge 0.1 # "Acetal RO-CHR-OR"
+ set type @atom:137 charge 0.365 # "Hemiacetal RO-CHR-OH"
+ set type @atom:138 charge 0.1 # "Hemiacetal RO-CHR-OH"
+ set type @atom:139 charge 0.4 # "Acetal RO-CR2-OR"
+ set type @atom:140 charge 0.465 # "Hemiacetal RO-CR2-OH"
+ set type @atom:141 charge 0.085 # "Anisole C-OCH3"
+ set type @atom:142 charge -0.335 # "Thiol -SH"
+ set type @atom:143 charge -0.47 # "Hydrogen Sulfide H2S"
+ set type @atom:144 charge -0.435 # "Sulfide -S-"
+ set type @atom:145 charge -0.2175 # "Disulfide -S-S-"
+ set type @atom:146 charge 0.155 # "Thiol -SH"
+ set type @atom:147 charge 0.235 # "Hydrogen Sulfide H2S"
+ set type @atom:148 charge 0.06 # "Thiol -CH2-SH"
+ set type @atom:149 charge 0.12 # "Thiol >CH-SH"
+ set type @atom:150 charge 0.18 # "Thiol C-SH"
+ set type @atom:151 charge 0.0375 # "Methyl Sulfide CH3-SR"
+ set type @atom:152 charge 0.0975 # "Sulfide RCH2-SR"
+ set type @atom:153 charge 0.1575 # "Sulfide R2CH-SR"
+ set type @atom:154 charge 0.2175 # "Sulfide R3C-SR"
+ set type @atom:155 charge 0.0375 # "Disulfide CH3-S-SR"
+ set type @atom:156 charge 0.0975 # "Disulfide RCH2-S-SR"
+ set type @atom:157 charge 0.1575 # "Disulfide R2CH-S-SR"
+ set type @atom:158 charge 0.2175 # "Disulfide R3C-S-SR"
+ set type @atom:159 charge 0.0 # "Methanethiol CH3-SH"
+ set type @atom:160 charge 0.2 # "Benzyl Alcohol -CH2OH"
+ set type @atom:161 charge 0.26 # "Benzyl Alcohol -CHROH"
+ set type @atom:162 charge 0.32 # "Benzyl Alcohol -CR2OH"
+ set type @atom:163 charge -0.055 # "Benzyl Alcohol/Nitrile"
+ set type @atom:164 charge -0.32 # "Thioanisole -SCH3"
+ set type @atom:165 charge 0.08 # "RCH2-NH2 & GLY CA"
+ set type @atom:166 charge 0.14 # "RCHR-NH2 & ALA CA"
+ set type @atom:167 charge 0.2 # "R3C-NH2 & AIB CA"
+ set type @atom:168 charge -0.12 # "Chloroalkene Cl-CH="
+ set type @atom:169 charge 0.005 # "Chloroalkene Cl-CH="
+ set type @atom:170 charge 0.1025 # "Thioanisole C-SCH3"
+ set type @atom:171 charge 0.14 # "Amide -NH-CHR2"
+ set type @atom:172 charge 0.2 # "Amide -NH-CR3"
+ set type @atom:173 charge 0.7 # "Benzophenone C=O"
+ set type @atom:174 charge 0.565 # "Benzaldehyde C=O"
+ set type @atom:175 charge 0.585 # "Acetophenone C=O"
+ set type @atom:176 charge 0.615 # "Benzamide C=O"
+ set type @atom:177 charge 0.5 # "Amide C=O"
+ set type @atom:178 charge -0.5 # "Amide C=O"
+ set type @atom:179 charge -0.76 # "Amide -CO-NH2"
+ set type @atom:180 charge -0.5 # "Amide -CO-NHR"
+ set type @atom:181 charge -0.14 # "Amide -CO-NR2"
+ set type @atom:182 charge 0.38 # "Amide -CO-NH2"
+ set type @atom:183 charge 0.3 # "Amide -CO-NHR"
+ set type @atom:184 charge 0.02 # "Amide -NH-CH3"
+ set type @atom:185 charge -0.11 # "Amide -NR-CH3"
+ set type @atom:186 charge 0.08 # "Amide -NH-CH2R"
+ set type @atom:187 charge -0.05 # "Amide -NR-CH2R & PRO CD"
+ set type @atom:188 charge 0.01 # "Amide -NR-CHR2 & PRO CA"
+ set type @atom:189 charge 0.142 # "Urea C=O"
+ set type @atom:190 charge -0.39 # "Urea C=O"
+ set type @atom:191 charge -0.542 # "Urea -NH2"
+ set type @atom:192 charge 0.333 # "Urea -NH2"
+ set type @atom:193 charge -0.49 # "Imide -NH-"
+ set type @atom:194 charge 0.42 # "Imide C=O"
+ set type @atom:195 charge -0.42 # "Imide C=O"
+ set type @atom:196 charge 0.37 # "Imide -NH-"
+ set type @atom:197 charge 0.06 # "Formimide H-C=O"
+ set type @atom:198 charge -0.12 # "Imide CH3-CONHCO-"
+ set type @atom:199 charge -0.06 # "Imide -CH2-CONHCO-"
+ set type @atom:200 charge 0.0 # "Imide >CH-CONHCO-"
+ set type @atom:201 charge 0.06 # "Imide C-CONHCO-"
+ set type @atom:202 charge 0.035 # "Benzonitrile C-CN"
+ set type @atom:203 charge 0.395 # "Benzonitrile -CN"
+ set type @atom:204 charge -0.43 # "Benzonitrile -CN"
+ set type @atom:205 charge 0.18 # "Chlorobenzene C-Cl"
+ set type @atom:206 charge -0.18 # "Chlorobenzene C-Cl"
+ set type @atom:207 charge -0.385 # "N-Phenylacetamide N"
+ set type @atom:208 charge 0.085 # "N-Phenylacetamide N-CA"
+ set type @atom:209 charge 0.52 # "Carboxylic Acid -COOH"
+ set type @atom:210 charge -0.44 # "Carboxylic Acid C=O"
+ set type @atom:211 charge -0.53 # "Carboxylic Acid -OH"
+ set type @atom:212 charge 0.45 # "Carboxylic Acid -COOH"
+ set type @atom:213 charge 0.7 # "Carboxylate COO-"
+ set type @atom:214 charge -0.8 # "Carboxylate COO-"
+ set type @atom:215 charge -0.28 # "Carboxylate CH3-COO-"
+ set type @atom:216 charge -0.22 # "Carboxylate RCH2-COO-"
+ set type @atom:217 charge -0.16 # "Carboxylate R2CH-COO-"
+ set type @atom:218 charge -0.1 # "Carboxylate R3C-COO-"
+ set type @atom:219 charge 0.45 # "Aldehyde/Acyl Halide C=O"
+ set type @atom:220 charge -0.45 # "Aldehyde/Acyl Halide C=O"
+ set type @atom:221 charge 0.0 # "Aldehyde/Formamide H-C=O"
+ set type @atom:222 charge 0.47 # "Ketone C=O"
+ set type @atom:223 charge -0.47 # "Ketone C=O"
+ set type @atom:224 charge 0.06 # "Acyl H-C-COX"
+ set type @atom:225 charge 0.04 # "C-Terminal ALA CA"
+ set type @atom:226 charge -0.02 # "C-Terminal GLY CA"
+ set type @atom:227 charge 0.1 # "C-Terminal AIB CA"
+ set type @atom:228 charge -0.09 # "C-Terminal PRO CA"
+ set type @atom:229 charge -0.4 # "Ammonium NH4+"
+ set type @atom:230 charge -0.3 # "Ammonium RNH3+"
+ set type @atom:231 charge 0.0 # "Ammonium R4N+"
+ set type @atom:232 charge 0.35 # "Ammonium NH4+"
+ set type @atom:233 charge 0.33 # "Ammonium RNH3+"
+ set type @atom:234 charge 0.13 # "Ammonium CH3-NH3+"
+ set type @atom:235 charge 0.19 # "CH3NH3+/N-Term GLY CA"
+ set type @atom:236 charge 0.25 # "RCH2NH3+/N-Term ALA CA"
+ set type @atom:237 charge 0.31 # "R3C-NH3+/N-Term AIB CA"
+ set type @atom:238 charge 0.23 # "N-Terminal PRO CA"
+ set type @atom:239 charge 0.17 # "N-Terminal PRO CD"
+ set type @atom:240 charge 0.11 # "Ammonium CH3-NH2R+"
+ set type @atom:241 charge 0.09 # "GLY Zwitterion CA"
+ set type @atom:242 charge 0.15 # "ALA Zwitterion CA"
+ set type @atom:243 charge -0.8 # "Guanidinium -NH2"
+ set type @atom:244 charge 0.46 # "Guanidinium -NH2"
+ set type @atom:245 charge 0.64 # "Guanidinium C+"
+ set type @atom:246 charge -0.7 # "Guanidinium -NHR"
+ set type @atom:247 charge 0.44 # "Guanidinium -NHR"
+ set type @atom:248 charge 0.2 # "Me Guanidinium CH3-"
+ set type @atom:249 charge -0.11 # "Et Guanidinium CH3-"
+ set type @atom:250 charge 0.19 # "Et Guan -CH2- & ARG CD"
+ set type @atom:251 charge -0.05 # "Pr Guan -CH2- & ARG CG"
+ set type @atom:252 charge -0.2 # "Ammonium R2NH2+"
+ set type @atom:253 charge 0.31 # "Ammonium R2NH2+"
+ set type @atom:254 charge -0.46 # "Diaminopyridine N1"
+ set type @atom:255 charge 0.36 # "Diaminopyridine C2"
+ set type @atom:256 charge -0.85 # "Diaminopyridine -NH2"
+ set type @atom:257 charge 0.37 # "Diaminopyridine -NH2"
+ set type @atom:258 charge -0.15 # "Diaminopyridine C3"
+ set type @atom:259 charge 0.1 # "Diaminopyridine H3"
+ set type @atom:260 charge -0.04 # "Diaminopyridine C4"
+ set type @atom:261 charge 0.1 # "Diaminopyridine H4"
+ set type @atom:262 charge -0.6 # "Uracil & Thymine N1"
+ set type @atom:263 charge 0.5 # "Uracil & Thymine C2"
+ set type @atom:264 charge -0.51 # "Uracil & Thymine N3"
+ set type @atom:265 charge 0.45 # "Uracil & Thymine C4"
+ set type @atom:266 charge -0.07 # "Uracil & Thymine C5"
+ set type @atom:267 charge 0.08 # "Uracil & Thymine C6"
+ set type @atom:268 charge 0.41 # "Uracil & Thymine HN1"
+ set type @atom:269 charge -0.4 # "Uracil & Thymine O2"
+ set type @atom:270 charge 0.36 # "Uracil & Thymine HN3"
+ set type @atom:271 charge -0.42 # "Uracil & Thymine O4"
+ set type @atom:272 charge 0.1 # "Uracil & Thymine HC5"
+ set type @atom:273 charge 0.1 # "Uracil & Thymine HC6"
+ set type @atom:274 charge -0.14 # "Thymine CH3-"
+ set type @atom:275 charge 0.08 # "Thymine CH3-"
+ set type @atom:276 charge -0.56 # "Cytosine N1"
+ set type @atom:277 charge 0.55 # "Cytosine C2"
+ set type @atom:278 charge -0.54 # "Cytosine N3"
+ set type @atom:279 charge 0.46 # "Cytosine C4"
+ set type @atom:280 charge -0.06 # "Cytosine C5"
+ set type @atom:281 charge 0.1 # "Cytosine C6"
+ set type @atom:282 charge 0.38 # "Cytosine HN1"
+ set type @atom:283 charge -0.48 # "Cytosine O2"
+ set type @atom:284 charge -0.79 # "Cytosine NH2-"
+ set type @atom:285 charge 0.385 # "Cytosine NH2- (N3)"
+ set type @atom:286 charge 0.355 # "Cytosine NH2- (C5)"
+ set type @atom:287 charge 0.1 # "Cytosine HC5"
+ set type @atom:288 charge 0.1 # "Cytosine HC6"
+ set type @atom:289 charge -0.53 # "Adenine N1"
+ set type @atom:290 charge 0.22 # "Adenine C2"
+ set type @atom:291 charge -0.55 # "Adenine N3"
+ set type @atom:292 charge 0.38 # "Adenine C4"
+ set type @atom:293 charge 0.15 # "Adenine C5"
+ set type @atom:294 charge 0.44 # "Adenine C6"
+ set type @atom:295 charge -0.49 # "Adenine & Guanine N7"
+ set type @atom:296 charge 0.2 # "Adenine & Guanine C8"
+ set type @atom:297 charge -0.5 # "Adenine & Guanine N9"
+ set type @atom:298 charge 0.2 # "Adenine HC2"
+ set type @atom:299 charge -0.81 # "Adenine NH2-"
+ set type @atom:300 charge 0.385 # "Adenine NH2- (N1)"
+ set type @atom:301 charge 0.355 # "Adenine NH2- (C5)"
+ set type @atom:302 charge 0.2 # "Adenine & Guanine HC8"
+ set type @atom:303 charge 0.35 # "Adenine & Guanine HN9"
+ set type @atom:304 charge -0.56 # "Guanine N1"
+ set type @atom:305 charge 0.46 # "Guanine C2"
+ set type @atom:306 charge -0.51 # "Guanine N3"
+ set type @atom:307 charge 0.34 # "Guanine C4"
+ set type @atom:308 charge 0.12 # "Guanine C5"
+ set type @atom:309 charge 0.52 # "Guanine C6"
+ set type @atom:310 charge 0.38 # "Guanine HN1"
+ set type @atom:311 charge -0.8 # "Guanine NH2-"
+ set type @atom:312 charge 0.4 # "Guanine NH2-"
+ set type @atom:313 charge -0.51 # "Guanine O6"
+ set type @atom:314 charge -0.01 # "9-Me A & 9-Me-G CH3-"
+ set type @atom:315 charge 0.12 # "9-Me-A & 9-Me-G CH3-"
+ set type @atom:316 charge -0.01 # "1-Me-U & 1-Me-T CH3-"
+ set type @atom:317 charge 0.14 # "1-Me-U & 1-Me-T CH3-"
+ set type @atom:318 charge -0.01 # "1-Me-Cytosine CH3-"
+ set type @atom:319 charge 0.13 # "1-Me-Cytosine CH3-"
+ set type @atom:320 charge -0.64 # "CytosineH+ N1"
+ set type @atom:321 charge 0.65 # "CytosineH+ C2"
+ set type @atom:322 charge -0.74 # "CytosineH+ N3"
+ set type @atom:323 charge 0.66 # "CytosineH+ C4"
+ set type @atom:324 charge -0.06 # "CytosineH+ C5"
+ set type @atom:325 charge 0.1 # "CytosineH+ C6"
+ set type @atom:326 charge 0.49 # "CytosineH+ HN1"
+ set type @atom:327 charge -0.3 # "CytosineH+ O2"
+ set type @atom:328 charge 0.48 # "CytosineH+ HN3"
+ set type @atom:329 charge -0.81 # "CytosineH+ NH2-"
+ set type @atom:330 charge 0.46 # "CytosineH+ NH2- (N3)"
+ set type @atom:331 charge 0.43 # "CytosineH+ NH2- (C5)"
+ set type @atom:332 charge 0.14 # "CytosineH+ HC5"
+ set type @atom:333 charge 0.14 # "CytosineH+ HC6"
+ set type @atom:334 charge 0.01 # "1-Me-CytosineH+ CH3-"
+ set type @atom:335 charge 0.16 # "1-Me-CytosineH+ CH3-"
+ set type @atom:336 charge 0.78 # "DiMePhosphate P (UA)"
+ set type @atom:337 charge -0.66 # "DiMePhosphate O=P-O (UA)"
+ set type @atom:338 charge -0.43 # "DiMePhosphate CH3-O (UA)"
+ set type @atom:339 charge 0.2 # "DiMePhosphate CH3-O (UA)"
+ set type @atom:340 charge 0.18 # "Trifluorothymine CF3-"
+ set type @atom:341 charge -0.06 # "Chloroalkene Cl2-C="
+ set type @atom:342 charge 0.12 # "Chloroalkene Cl2-C="
+ set type @atom:343 charge -1.0 # "Fluoride Ion F-"
+ set type @atom:344 charge -1.0 # "Chloride Ion Cl-"
+ set type @atom:345 charge -1.0 # "Bromide Ion Br-"
+ set type @atom:346 charge -1.0 # "Iodide Ion I-"
+ set type @atom:347 charge 1.0 # "Ammonium Ion NH4+ (UA)"
+ set type @atom:348 charge 1.0 # "Lithium Ion Li+"
+ set type @atom:349 charge 1.0 # "Sodium Ion Na+"
+ set type @atom:350 charge 1.0 # "Potassium Ion K+"
+ set type @atom:351 charge 1.0 # "Rubidium Ion Rb+"
+ set type @atom:352 charge 1.0 # "Cesium Ion Cs+"
+ set type @atom:353 charge 2.0 # "Magnesium Ion Mg+2"
+ set type @atom:354 charge 2.0 # "Calcium Ion Ca+2"
+ set type @atom:355 charge 2.0 # "Strontium Ion Sr+2"
+ set type @atom:356 charge 2.0 # "Barium Ion Ba+2"
+ set type @atom:357 charge -0.4 # "Methyl Thiolate CH3S-"
+ set type @atom:358 charge 0.1 # "Methyl Thiolate CH3S-"
+ set type @atom:359 charge -0.9 # "Methyl Thiolate CH3S-"
+ set type @atom:360 charge -0.2 # "Methoxide CH3O-"
+ set type @atom:361 charge 0.06 # "Methoxide CH3O-"
+ set type @atom:362 charge -0.98 # "Methoxide CH3O-"
+ set type @atom:363 charge -1.07 # "Nitrile Anion CNCH2-"
+ set type @atom:364 charge 0.19 # "Nitrile Anion CNCH2-"
+ set type @atom:365 charge 0.51 # "Nitrile Anion CNCH2-"
+ set type @atom:366 charge -0.82 # "Nitrile Anion CNCH2-"
+ set type @atom:367 charge -0.3 # "Me Amine Anion CH3NH-"
+ set type @atom:368 charge 0.07 # "Me Amine Anion CH3NH-"
+ set type @atom:369 charge -1.31 # "Me Amine Anion CH3NH-"
+ set type @atom:370 charge 0.4 # "Methyl Amine Anion"
+ set type @atom:371 charge -0.4 # "Ethyl Anion CH3-CH2-"
+ set type @atom:372 charge 0.08 # "Ethyl Anion CH3-CH2-"
+ set type @atom:373 charge 0.0 # "Ethyl Anion CH3-CH2-"
+ set type @atom:374 charge 0.07 # "Ethyl Anion CH3-CH2-"
+ set type @atom:375 charge -0.98 # "Ethyl Anion CH3-CH2-"
+ set type @atom:376 charge -1.3 # "Hydroxide Ion OH-"
+ set type @atom:377 charge 0.3 # "Hydroxide Ion OH-"
+ set type @atom:378 charge 2.5 # "Uranyl Ion UO2+"
+ set type @atom:379 charge -0.25 # "Uranyl Ion UO2+"
+ set type @atom:380 charge -0.865 # "GTP O-(POn)2"
+ set type @atom:381 charge 1.62 # "DiMe Phosphate P"
+ set type @atom:382 charge -0.92 # "DiMe Phosphate O=P-O"
+ set type @atom:383 charge -0.6 # "DiMe Phosphate CH3-O"
+ set type @atom:384 charge 0.3 # "DiMe Phosphate CH3-O"
+ set type @atom:385 charge -0.03 # "DiMe Phosphate CH3-O"
+ set type @atom:386 charge 1.92 # "Me Phosphate P"
+ set type @atom:387 charge -1.12 # "Me Phosphate O=PO2"
+ set type @atom:388 charge -0.7 # "Me Phosphate CH3-O"
+ set type @atom:389 charge 0.44 # "Me Phosphate CH3-O"
+ set type @atom:390 charge -0.1 # "Me Phosphate CH3-O"
+ set type @atom:391 charge 1.62 # "Me MePhosphonate P"
+ set type @atom:392 charge -0.97 # "Me MePhosphonate O=P-O"
+ set type @atom:393 charge -0.63 # "Me MePhosphonate CH3-O"
+ set type @atom:394 charge 0.28 # "Me MePhosphonate CH3-O"
+ set type @atom:395 charge -0.02 # "Me MePhosphonate CH3-O"
+ set type @atom:396 charge -0.51 # "Me MePhosphonate CH3-P"
+ set type @atom:397 charge 0.08 # "Me MePhosphonate CH3-P"
+ set type @atom:398 charge -0.14 # "Bz MePhosphonate Cipso"
+ set type @atom:399 charge 0.32 # "Bz MePhosphonate CH3-O"
+ set type @atom:400 charge 0.02 # "Bz MePhosphonate CH3-O"
+ set type @atom:401 charge -0.04 # "Me BzPhosphonate Cipso"
+ set type @atom:402 charge -0.47 # "Me BzPhosphonate CH3-P"
+ set type @atom:403 charge 0.12 # "Me BzPhosphonate CH3-P"
+ set type @atom:404 charge 0.14 # "Ph Phosphate Cipso"
+ set type @atom:405 charge 0.24 # "Barbiturate C6(R2)"
+ set type @atom:406 charge 0.51 # "Ester -COOR"
+ set type @atom:407 charge -0.43 # "Ester C=O"
+ set type @atom:408 charge -0.33 # "Ester CO-O-R"
+ set type @atom:409 charge 0.16 # "Methyl Ester -OCH3"
+ set type @atom:410 charge 0.03 # "Ester -OCH<"
+ set type @atom:411 charge 0.635 # "Benzoic Acid -COOH"
+ set type @atom:412 charge 0.625 # "Aryl Ester -COOR"
+ set type @atom:413 charge 0.135 # "Phenyl Ester Cipso"
+ set type @atom:414 charge -0.215 # "Phenyl Ester -OPh"
+ set type @atom:415 charge 1.48 # "Sulfonamide -SO2N<"
+ set type @atom:416 charge -0.68 # "Sulfonamide -SO2N<"
+ set type @atom:417 charge -0.54 # "Sulfonamide CH3-S"
+ set type @atom:418 charge 0.18 # "Sulfonamide CH3-S"
+ set type @atom:419 charge -1.0 # "Sulfonamide -SO2NH2"
+ set type @atom:420 charge 0.44 # "Sulfonamide -SO2NH2"
+ set type @atom:421 charge -0.8 # "Sulfonamide -SO2NHR"
+ set type @atom:422 charge 0.41 # "Sulfonamide -SO2NHR"
+ set type @atom:423 charge 0.18 # "N-Me Sulfonamide CH3-"
+ set type @atom:424 charge 0.03 # "N-Me Sulfonamide CH3-"
+ set type @atom:425 charge 0.39 # "Sulfonamide N-CH2-R"
+ set type @atom:426 charge -0.06 # "Sulfonamide N-CH2-R"
+ set type @atom:427 charge -0.18 # "N-Et Sulfonamide CH3-"
+ set type @atom:428 charge 0.06 # "N-Et Sulfonamide CH3-"
+ set type @atom:429 charge 0.0 # "Aryl Sulfonamide C-SO2N"
+ set type @atom:430 charge 0.03 # "Aryl Sulfoxide C-S=O"
+ set type @atom:431 charge 0.19 # "Et Ester -OCH2R"
+ set type @atom:432 charge 0.22 # "i-Pr Ester -OCHR2"
+ set type @atom:433 charge 0.25 # "t-Bu Ester -OCR3"
+ set type @atom:434 charge 1.374 # "Sulfone R-SO2-R"
+ set type @atom:435 charge -0.687 # "Sulfone R-SO2-R"
+ set type @atom:436 charge 0.245 # "Alkyl Aryl Sulfoxide"
+ set type @atom:437 charge 0.13 # "Dialkyl Sulfoxide"
+ set type @atom:438 charge -0.42 # "Sulfoxide R-SO-R"
+ set type @atom:439 charge -0.035 # "Sulfoxide CH3-SO-R"
+ set type @atom:440 charge 0.025 # "Sulfoxide -CH2-SO-R"
+ set type @atom:441 charge 0.075 # "TRP CG"
+ set type @atom:442 charge -0.055 # "TRP CD"
+ set type @atom:443 charge 0.13 # "TRP CE"
+ set type @atom:444 charge -0.57 # "TRP NE, HID ND & HIE NE"
+ set type @atom:445 charge 0.42 # "TRP HNE & HID/HIE HN"
+ set type @atom:446 charge -0.005 # "HIS CB"
+ set type @atom:447 charge 0.295 # "HID & HIE CE1"
+ set type @atom:448 charge -0.015 # "HID CD2 & HIE CG"
+ set type @atom:449 charge 0.015 # "HID CG & HIE CD2"
+ set type @atom:450 charge 0.385 # "HIP CE1"
+ set type @atom:451 charge 0.215 # "HIP CG & CD2"
+ set type @atom:452 charge -0.49 # "HID NE & HIE ND"
+ set type @atom:453 charge -0.54 # "HIP ND & NE"
+ set type @atom:454 charge 0.46 # "HIP HND & HNE"
+ set type @atom:455 charge -0.115 # "TRP CD1"
+ set type @atom:456 charge 0.055 # "i-Pr Benzene -CHMe2"
+ set type @atom:457 charge 0.115 # "t-Bu Benzene -CMe3"
+ set type @atom:458 charge -0.03 # "Vinyl Ether =CH-OR"
+ set type @atom:459 charge 0.085 # "Vinyl Ether =CR-OR"
+ set type @atom:460 charge 0.0 # "Biphenyl C1"
+ set type @atom:461 charge -0.678 # "Pyridine N"
+ set type @atom:462 charge 0.473 # "Pyridine C1"
+ set type @atom:463 charge -0.447 # "Pyridine C2"
+ set type @atom:464 charge 0.227 # "Pyridine C3"
+ set type @atom:465 charge 0.012 # "Pyridine H1"
+ set type @atom:466 charge 0.155 # "Pyridine H2"
+ set type @atom:467 charge 0.065 # "Pyridine H3"
+ set type @atom:468 charge -0.468 # "Pyrazine N"
+ set type @atom:469 charge 0.192 # "Pyrazine CH"
+ set type @atom:470 charge 0.042 # "Pyrazine CH"
+ set type @atom:471 charge -0.839 # "Pyrimidine N"
+ set type @atom:472 charge 0.874 # "Pyrimidine C2"
+ set type @atom:473 charge 0.653 # "Pyrimidine C4"
+ set type @atom:474 charge -0.689 # "Pyrimidine C5"
+ set type @atom:475 charge -0.032 # "Pyrimidine HC2"
+ set type @atom:476 charge 0.011 # "Pyrimidine HC4"
+ set type @atom:477 charge 0.197 # "Pyrimidine HC5"
+ set type @atom:478 charge -0.331 # "Pyridazine N"
+ set type @atom:479 charge 0.378 # "Pyridazine C3"
+ set type @atom:480 charge -0.16 # "Pyridazine C4"
+ set type @atom:481 charge -0.009 # "Pyridazine HC3"
+ set type @atom:482 charge 0.122 # "Pyridazine HC4"
+ set type @atom:483 charge -0.239 # "Pyrrole N"
+ set type @atom:484 charge -0.163 # "Pyrrole C2"
+ set type @atom:485 charge -0.149 # "Pyrrole C3"
+ set type @atom:486 charge 0.317 # "Pyrrole HN"
+ set type @atom:487 charge 0.155 # "Pyrrole HC2"
+ set type @atom:488 charge 0.118 # "Pyrrole HC3"
+ set type @atom:489 charge -0.059 # "Pyrazole N1"
+ set type @atom:490 charge -0.491 # "Pyrazole N2"
+ set type @atom:491 charge 0.246 # "Pyrazole C3"
+ set type @atom:492 charge -0.32 # "Pyrazole C4"
+ set type @atom:493 charge -0.034 # "Pyrazole C5"
+ set type @atom:494 charge 0.301 # "Pyrazole HN1"
+ set type @atom:495 charge 0.072 # "Pyrazole HC3"
+ set type @atom:496 charge 0.15 # "Pyrazole HC4"
+ set type @atom:497 charge 0.135 # "Pyrazole HC5"
+ set type @atom:498 charge -0.257 # "Imidazole N1"
+ set type @atom:499 charge 0.275 # "Imidazole C2"
+ set type @atom:500 charge -0.563 # "Imidazole N3"
+ set type @atom:501 charge 0.185 # "Imidazole C4"
+ set type @atom:502 charge -0.286 # "Imidazole C5"
+ set type @atom:503 charge 0.306 # "Imidazole HN1"
+ set type @atom:504 charge 0.078 # "Imidazole HC2"
+ set type @atom:505 charge 0.075 # "Imidazole HC4"
+ set type @atom:506 charge 0.187 # "Imidazole HC5"
+ set type @atom:507 charge -0.19 # "Furan O"
+ set type @atom:508 charge -0.019 # "Furan C2"
+ set type @atom:509 charge -0.154 # "Furan C3"
+ set type @atom:510 charge 0.142 # "Furan HC2"
+ set type @atom:511 charge 0.126 # "Furan HC3"
+ set type @atom:512 charge -0.257 # "Oxazole O"
+ set type @atom:513 charge 0.511 # "Oxazole C2"
+ set type @atom:514 charge -0.59 # "Oxazole N"
+ set type @atom:515 charge 0.169 # "Oxazole C4"
+ set type @atom:516 charge -0.148 # "Oxazole C5"
+ set type @atom:517 charge 0.043 # "Oxazole HC2"
+ set type @atom:518 charge 0.091 # "Oxazole HC4"
+ set type @atom:519 charge 0.181 # "Oxazole HC5"
+ set type @atom:520 charge -0.122 # "Isoxazole O"
+ set type @atom:521 charge -0.413 # "Isoxazole N"
+ set type @atom:522 charge 0.405 # "Isoxazole C3"
+ set type @atom:523 charge -0.455 # "Isoxazole C4"
+ set type @atom:524 charge 0.25 # "Isoxazole C5"
+ set type @atom:525 charge 0.053 # "Isoxazole HC3"
+ set type @atom:526 charge 0.184 # "Isoxazole HC4"
+ set type @atom:527 charge 0.098 # "Isoxazole HC5"
+ set type @atom:528 charge -0.5 # "Indole N1"
+ set type @atom:529 charge 0.001 # "Indole C2"
+ set type @atom:530 charge -0.39 # "Indole C3"
+ set type @atom:531 charge -0.27 # "Indole C4"
+ set type @atom:532 charge -0.127 # "Indole C5"
+ set type @atom:533 charge -0.108 # "Indole C6"
+ set type @atom:534 charge -0.258 # "Indole C7"
+ set type @atom:535 charge 0.22 # "Indole C8"
+ set type @atom:536 charge 0.225 # "Indole C9"
+ set type @atom:537 charge 0.376 # "Indole HN1"
+ set type @atom:538 charge 0.147 # "Indole HC2"
+ set type @atom:539 charge 0.172 # "Indole HC3"
+ set type @atom:540 charge 0.155 # "Indole HC4"
+ set type @atom:541 charge 0.107 # "Indole HC5"
+ set type @atom:542 charge 0.11 # "Indole HC6"
+ set type @atom:543 charge 0.14 # "Indole HC7"
+ set type @atom:544 charge -0.694 # "Quinoline N1"
+ set type @atom:545 charge 0.425 # "Quinoline C2"
+ set type @atom:546 charge -0.359 # "Quinoline C3"
+ set type @atom:547 charge -0.008 # "Quinoline C4"
+ set type @atom:548 charge -0.197 # "Quinoline C5"
+ set type @atom:549 charge -0.112 # "Quinoline C6"
+ set type @atom:550 charge -0.07 # "Quinoline C7"
+ set type @atom:551 charge -0.307 # "Quinoline C8"
+ set type @atom:552 charge 0.563 # "Quinoline C9"
+ set type @atom:553 charge -0.051 # "Quinoline C10"
+ set type @atom:554 charge 0.028 # "Quinoline HC2"
+ set type @atom:555 charge 0.146 # "Quinoline HC3"
+ set type @atom:556 charge 0.119 # "Quinoline HC4"
+ set type @atom:557 charge 0.133 # "Quinoline HC5"
+ set type @atom:558 charge 0.113 # "Quinoline HC6"
+ set type @atom:559 charge 0.114 # "Quinoline HC7"
+ set type @atom:560 charge 0.157 # "Quinoline HC8"
+ set type @atom:561 charge -0.76 # "Purine N1"
+ set type @atom:562 charge 0.679 # "Purine C2"
+ set type @atom:563 charge -0.788 # "Purine N3"
+ set type @atom:564 charge 0.736 # "Purine C4"
+ set type @atom:565 charge 0.038 # "Purine C5"
+ set type @atom:566 charge 0.343 # "Purine C6"
+ set type @atom:567 charge -0.642 # "Purine N7"
+ set type @atom:568 charge 0.452 # "Purine C8"
+ set type @atom:569 charge -0.682 # "Purine N9"
+ set type @atom:570 charge 0.024 # "Purine HC2"
+ set type @atom:571 charge 0.101 # "Purine HC6"
+ set type @atom:572 charge 0.086 # "Purine HC8"
+ set type @atom:573 charge 0.413 # "Purine HN9"
+ set type @atom:574 charge -0.03 # "Thiazole S"
+ set type @atom:575 charge 0.242 # "Thiazole C2"
+ set type @atom:576 charge -0.515 # "Thiazole N"
+ set type @atom:577 charge 0.228 # "Thiazole C4"
+ set type @atom:578 charge -0.299 # "Thiazole C5"
+ set type @atom:579 charge 0.101 # "Thiazole HC2"
+ set type @atom:580 charge 0.068 # "Thiazole HC4"
+ set type @atom:581 charge 0.205 # "Thiazole HC5"
+ set type @atom:582 charge -0.951 # "1,3,5-Triazine N"
+ set type @atom:583 charge 0.965 # "1,3,5-Triazine CH"
+ set type @atom:584 charge -0.014 # "1,3,5-Triazine CH"
+ set type @atom:585 charge 0.13 # "Serotonin C5-OH"
+ set type @atom:586 charge 0.052 # "Serotonin CH2 on C3"
+ set type @atom:587 charge -0.599 # "1,10-Phenanthroline N"
+ set type @atom:588 charge 0.392 # "1,10-Phenanthroline C2"
+ set type @atom:589 charge -0.348 # "1,10-Phenanthroline C3"
+ set type @atom:590 charge 0.02 # "1,10-Phenanthroline C4"
+ set type @atom:591 charge -0.042 # "1,10-Phenanthroline C12"
+ set type @atom:592 charge 0.347 # "1,10-Phenanthroline C11"
+ set type @atom:593 charge -0.196 # "1,10-Phenanthroline C5"
+ set type @atom:594 charge 0.032 # "1,10-Phenanthroline HC2"
+ set type @atom:595 charge 0.146 # "1,10-Phenanthroline HC3"
+ set type @atom:596 charge 0.108 # "1,10-Phenanthroline HC4"
+ set type @atom:597 charge 0.14 # "1,10-Phenanthroline HC5"
+ set type @atom:598 charge 0.122 # "1-Methylimidazole N1"
+ set type @atom:599 charge 0.166 # "1-Methylimidazole C2"
+ set type @atom:600 charge -0.58 # "1-Methylimidazole N3"
+ set type @atom:601 charge 0.173 # "1-Methylimidazole C4"
+ set type @atom:602 charge -0.395 # "1-Methylimidazole C5"
+ set type @atom:603 charge -0.199 # "1-Methylimidazole CH3-"
+ set type @atom:604 charge 0.118 # "1-Methylimidazole HC2"
+ set type @atom:605 charge 0.093 # "1-Methylimidazole HC4"
+ set type @atom:606 charge 0.208 # "1-Methylimidazole HC5"
+ set type @atom:607 charge 0.098 # "1-Methylimidazole CH3-"
+ set type @atom:608 charge -0.139 # "1-Et Imidazole RCH2-"
+ set type @atom:609 charge -0.079 # "1-iPr Imidazole R2CH-"
+ set type @atom:610 charge 0.099 # "1-MeO-Me-Imidazole CH2"
+ set type @atom:611 charge -0.168 # "2-Me Pyridine CH3"
+ set type @atom:612 charge -0.108 # "2-Et Pyridine CH2"
+ set type @atom:613 charge -0.189 # "3-Me Pyridazine CH3"
+ set type @atom:614 charge -0.129 # "3-Et Pyridazine CH2"
+ set type @atom:615 charge -0.169 # "4-Me Pyrimidine CH3"
+ set type @atom:616 charge -0.109 # "4-Et Pyrimidine CH2"
+ set type @atom:617 charge -0.138 # "2-Me Pyrazine CH3"
+ set type @atom:618 charge -0.078 # "2-Et Pyrazine CH2"
+ set type @atom:619 charge -0.025 # "2-Me Pyrrole CH3"
+ set type @atom:620 charge 0.035 # "2-Et Pyrrole CH2"
+ set type @atom:621 charge -0.038 # "2-Me Furan CH3"
+ set type @atom:622 charge 0.022 # "2-Et Furan CH2"
+ set type @atom:623 charge -0.334 # "6-Mercaptopurine SH"
+ set type @atom:624 charge 0.255 # "6-Mercaptopurine SH"
+ set type @atom:625 charge 0.523 # "6-Mercaptopurine C6"
+ set type @atom:626 charge 0.5 # "Beta-Lactam N-C=O"
+ set type @atom:627 charge -0.14 # "Beta-Lactam N-C=O"
+ set type @atom:628 charge 0.2275 # "Penicillin CH-N"
+ set type @atom:629 charge 0.14 # "Penicillin CH-CO"
+ set type @atom:630 charge -0.008 # "3-Me Indole CH3"
+ set type @atom:631 charge 0.588 # "2-Phenyl Pyridine C2"
+ set type @atom:632 charge -0.103 # "2-Phenyl Pyridine C2'"
+ set type @atom:633 charge -0.332 # "2-Phenyl Pyridine C3"
+ set type @atom:634 charge 0.04 # "2-Phenyl Pyridine C3'"
+ set type @atom:635 charge 0.342 # "2-Phenyl Pyridine C4"
+ set type @atom:636 charge -0.05 # "2-Phenyl Pyridine C4'"
+ set type @atom:637 charge -0.205 # "Diphenyl Thioether S"
+ set type @atom:638 charge 3.0 # "Actinium Ion Ac+3"
+ set type @atom:639 charge 4.0 # "Thorium Ion Th+4"
+ set type @atom:640 charge 3.0 # "Americium Ion Am+3"
+ set type @atom:641 charge 0.619 # "t-Butyl Cation C+"
+ set type @atom:642 charge -0.395 # "t-Butyl Cation CH3-"
+ set type @atom:643 charge 0.174 # "t-Butyl Cation CH3-"
+ set type @atom:644 charge 3.0 # "Lanthanum Ion La+3"
+ set type @atom:645 charge 3.0 # "Neodymium Ion Nd+3"
+ set type @atom:646 charge 3.0 # "Europium Ion Eu+3"
+ set type @atom:647 charge 3.0 # "Gadolinium Ion Gd+3"
+ set type @atom:648 charge 3.0 # "Ytterbium Ion Yb+3"
+ set type @atom:649 charge -0.344 # "Cl..CH3..Cl- Sn2 TS"
+ set type @atom:650 charge -0.628 # "Cl..CH3..Cl- Sn2 TS"
+ set type @atom:651 charge 0.2 # "Cl..CH3..Cl- Sn2 TS"
+ set type @atom:652 charge -0.12 # "Cyclopropane -CH2-"
+ set type @atom:653 charge -0.06 # "Cyclopropane -CHR-"
+ set type @atom:654 charge 0.0 # "Cyclopropane -CR2-"
+ set type @atom:655 charge -0.23 # "Cyclopentadienyl Anion"
+ set type @atom:656 charge 0.03 # "Cyclopentadienyl Anion"
+ set type @atom:657 charge -0.099 # "Cyclopentadienyl Radical"
+ set type @atom:658 charge 0.099 # "Cyclopentadienyl Radical"
+ set type @atom:659 charge 0.22 # "Fluorobenzene CF"
+ set type @atom:660 charge -0.22 # "Fluorobenzene CF"
+ set type @atom:661 charge 0.13 # "Hexafluorobenzene CF"
+ set type @atom:662 charge -0.13 # "Hexafluorobenzene CF"
+ set type @atom:663 charge -0.22 # "Bromide -CH2-Br (UA)"
+ set type @atom:664 charge 0.22 # "Bromide -CH2-Br (UA)"
+ set type @atom:665 charge 0.15 # "TrifluoroMeBenzene C-CF3"
+ set type @atom:666 charge 0.45 # "TrifluoroMeBenzene CF3-"
+ set type @atom:667 charge -0.2 # "TrifluoroMeBenzene CF3-"
+ set type @atom:668 charge 0.2 # "Difluorobenzene CF"
+ set type @atom:669 charge -0.2 # "Difluorobenzene CF"
+ set type @atom:670 charge 0.2 # "Bromobenzene CBr"
+ set type @atom:671 charge -0.2 # "Bromobenzene CBr"
+ set type @atom:672 charge 0.1 # "Iodobenzene CI"
+ set type @atom:673 charge -0.1 # "Iodobenzene CI"
+ set type @atom:674 charge 0.055 # "cProp/cBut Benzene C-Ar"
+ set type @atom:675 charge -0.22 # "Thiophenol SH"
+ set type @atom:676 charge 0.065 # "Thiophenol C-SH"
+ set type @atom:677 charge 0.013 # "Benzamidine CG"
+ set type @atom:678 charge -0.106 # "Benzamidine CD"
+ set type @atom:679 charge -0.09 # "Benzamidine CE"
+ set type @atom:680 charge -0.119 # "Benzamidine CZ"
+ set type @atom:681 charge 0.141 # "Benzamidine HCD"
+ set type @atom:682 charge 0.129 # "Benzamidine HCE"
+ set type @atom:683 charge 0.827 # "Benzamidine C+"
+ set type @atom:684 charge -0.885 # "Benzamidine -NH2"
+ set type @atom:685 charge 0.426 # "Benzamidine H1-N"
+ set type @atom:686 charge 0.465 # "Benzamidine H2-N"
+ set type @atom:687 charge 0.119 # "Benzamidine HCG"
+ set type @atom:688 charge -0.02 # "Neutral MeGdn CH3-"
+ set type @atom:689 charge 0.04 # "Neutral ARG CD"
+ set type @atom:690 charge -0.62 # "Neutral ARG NE"
+ set type @atom:691 charge -0.785 # "Neutral ARG N1 (HN=C)"
+ set type @atom:692 charge -0.785 # "Neutral ARG N2 (H2N-C)"
+ set type @atom:693 charge 0.55 # "Neutral ARG CZ (>C=)"
+ set type @atom:694 charge -0.56 # "Alkyl Nitrile -CN"
+ set type @atom:695 charge 0.46 # "Alkyl Nitrile -CN"
+ set type @atom:696 charge -0.08 # "Acetonitrile CH3-CN"
+ set type @atom:697 charge -0.02 # "Alkyl Nitrile RCH2-CN"
+ set type @atom:698 charge 0.04 # "Alkyl Nitrile R2CH-CN"
+ set type @atom:699 charge 0.1 # "Alkyl Nitrile R3C-CN"
+ set type @atom:700 charge 0.06 # "Alkyl Nitrile H-C-CN"
+ set type @atom:701 charge 0.54 # "Nitroalkane -NO2"
+ set type @atom:702 charge -0.37 # "Nitroalkane -NO2"
+ set type @atom:703 charge 0.02 # "Nitromethane CH3-NO2"
+ set type @atom:704 charge 0.06 # "Nitroalkane H-C-NO2"
+ set type @atom:705 charge 0.08 # "Nitroalkane RCH2-NO2"
+ set type @atom:706 charge 0.14 # "Nitroalkane R2CH-NO2"
+ set type @atom:707 charge 0.2 # "Nitroalkane R3C-NO2"
+ set type @atom:708 charge 0.65 # "Nitrobenzene -NO2"
+ set type @atom:709 charge 0.09 # "Nitrobenzene C-NO2"
+ set type @atom:710 charge 0.035 # "Benzonitrile -CH2-"
+ set type @atom:711 charge -0.9 # "Neutral Benzamidine N"
+ set type @atom:712 charge -0.5 # "Propylene Carbonate C=O"
+ set type @atom:713 charge 0.86 # "Propylene Carbonate C=O"
+ set type @atom:714 charge -0.45 # "Propylene Carbonate C-O"
+ set type @atom:715 charge 0.21 # "Propylene Carbonate CH2"
+ set type @atom:716 charge 0.16 # "Propylene Carbonate CH"
+ set type @atom:717 charge -0.1 # "Propylene Carbonate CH3"
+ set type @atom:718 charge 0.03 # "Propylene Carbonate CH2"
+ set type @atom:719 charge 0.03 # "Propylene Carbonate CH"
+ set type @atom:720 charge 0.06 # "Propylene Carbonate CH3"
+ set type @atom:721 charge -0.78 # "GTP O-(POn)2"
+ set type @atom:722 charge 0.9684 # "Phosphonium R4P+"
+ set type @atom:723 charge -0.5081 # "Phosphonium CH3-PR3+"
+ set type @atom:724 charge -0.008 # "Phosphonium RCH2-PR3+"
+ set type @atom:725 charge 0.172 # "Phosphonium CH3-PR3+"
+ set type @atom:726 charge 1.34 # "Hexafluorophosphate Ion"
+ set type @atom:727 charge -0.39 # "Hexafluorophosphate Ion"
+ set type @atom:728 charge 0.794 # "Nitrate Ion NO3-"
+ set type @atom:729 charge -0.598 # "Nitrate Ion NO3-"
+ set type @atom:730 charge -0.9 # "Amine RNH2"
+ set type @atom:731 charge -0.78 # "Amine R2NH"
+ set type @atom:732 charge -0.63 # "Amine R3N"
+ set type @atom:733 charge 0.0 # "Amine CH3-NH2"
+ set type @atom:734 charge 0.02 # "Amine CH3-NHR"
+ set type @atom:735 charge 0.03 # "Amine CH3-NR2"
+ set type @atom:736 charge 0.06 # "Amine RCH2-NH2"
+ set type @atom:737 charge 0.08 # "Amine RCH2-NHR"
+ set type @atom:738 charge 0.09 # "Amine RCH2-NR2"
+ set type @atom:739 charge 0.36 # "Amine RNH2"
+ set type @atom:740 charge 0.38 # "Amine R2NH"
+ set type @atom:741 charge 0.06 # "Amine H-C-N"
+ set type @atom:742 charge 0.12 # "Amine R2CH-NH2"
+ set type @atom:743 charge 0.18 # "Amine R3C-NH2"
+ set type @atom:744 charge 0.14 # "Amine R2CH-NHR"
+ set type @atom:745 charge 0.15 # "Amine R2CH-NR2"
+ set type @atom:746 charge 0.18 # "Aniline C-NH2"
+ set type @atom:747 charge 0.2 # "N-Me Aniline C-NHR"
+ set type @atom:748 charge 0.21 # "N-DiMe Aniline C-NR2"
+ set type @atom:749 charge 0.115 # "Benzyl Amine -CH2NH2"
+ set type @atom:750 charge 0.175 # "Benzyl Amine -CHRNH2"
+ set type @atom:751 charge 0.235 # "Benzyl Amine -CR2NH2"
+ set type @atom:752 charge 0.195 # "Benzyl Ether -CH2OR"
+ set type @atom:753 charge 0.1525 # "Benzyl Sulfide -CH2SH"
+ set type @atom:754 charge 0.135 # "Benzyl Amine -CH2NHR"
+ set type @atom:755 charge -0.21 # "Alkyne HCC-"
+ set type @atom:756 charge 0.2 # "Alkyne HCC-"
+ set type @atom:757 charge 0.01 # "Alkyne RCCH R w/ 2/3 H"
+ set type @atom:758 charge 0.01 # "Alkyne RCCH R w/ 1 H"
+ set type @atom:759 charge 0.01 # "Alkyne RCCH R w/ O H/Ph"
+ set type @atom:760 charge 0.06 # "Alkyne H-C-CC-"
+ set type @atom:761 charge 0.45 # "A & G Sugar C1'"
+ set type @atom:762 charge 0.48 # "C Sugar C1'"
+ set type @atom:763 charge 0.51 # "U & T Sugar C1'"
+ set type @atom:764 charge -0.655 # "Sugar O5'"
+ set type @atom:765 charge 0.39 # "Sugar H3' (-OH)"
+ set type @atom:766 charge -0.5 # "A & G Nucleoside N9"
+ set type @atom:767 charge -0.56 # "C Nucleoside N1"
+ set type @atom:768 charge -0.6 # "U & T Nucleoside N1"
+ set type @atom:769 charge 0.0 # "Alkyne RCCR"
+ set type @atom:770 charge -0.1 # "Ammonium R3NH+"
+ set type @atom:771 charge 0.29 # "Ammonium R3NH+"
+ set type @atom:772 charge 0.09 # "Ammonium CH3-NHR2+"
+ set type @atom:773 charge 0.15 # "Ammonium RCH2-NHR2+"
+ set type @atom:774 charge 0.21 # "Ammonium R2CH-NHR2+"
+ set type @atom:775 charge 0.27 # "Ammonium R3C-NHR2+"
+ set type @atom:776 charge 0.096 # "2-Phenyl Furan C2"
+ set type @atom:777 charge -0.039 # "2-Phenyl Furan C3"
+ set type @atom:778 charge 0.027 # "2-Phenyl Furan C2'"
+ set type @atom:779 charge 0.011 # "2-Phenyl Furan C3'"
+ set type @atom:780 charge 0.074 # "GLY Zwitterion HA"
+ set type @atom:781 charge -0.029 # "GLY Zwitterion CA"
+ set type @atom:782 charge 0.7 # "GLY Zwitterion C"
+ set type @atom:783 charge -0.352 # "GLY Zwitterion N"
+ set type @atom:784 charge -0.709 # "GLY Zwitterion O"
+ set type @atom:785 charge 0.317 # "GLY Zwitterion HN"
+ set type @atom:786 charge -0.22 # "Alkyl Fluoride C-F"
+ set type @atom:787 charge 0.02 # "Alkyl Fluoride RCH2-F"
+ set type @atom:788 charge 0.1 # "Alkyl Fluoride H-C-F"
+ set type @atom:789 charge 0.12 # "Alkyl Fluoride R2CH-F"
+ set type @atom:790 charge 0.22 # "Alkyl Fluoride R3C-F"
+ set type @atom:791 charge 0.36 # "Perfluoroalkane CF3-"
+ set type @atom:792 charge 0.24 # "Perfluoroalkane -CF2-"
+ set type @atom:793 charge 0.12 # "Perfluoroalkane >CF-"
+ set type @atom:794 charge 0.48 # "Tetrafluoromethane CF4"
+ set type @atom:795 charge -0.12 # "Perfluoroalkane C-F"
+ set type @atom:796 charge 0.25 # "DifluoroMeBenzene -CHF2"
+ set type @atom:797 charge 0.15 # "DifluoroMeBenzene -CHF2"
+ set type @atom:798 charge -0.08 # "Fluoroacetate FCH2-COO-"
+ set type @atom:799 charge -0.106 # "Chloroacetate ClCH2-COO-"
+ set type @atom:800 charge -0.2 # "Alkyl Chloride C-Cl"
+ set type @atom:801 charge -0.006 # "Alkyl Chloride RCH2-Cl"
+ set type @atom:802 charge 0.103 # "Alkyl Chloride H-C-Cl"
+ set type @atom:803 charge 0.097 # "Alkyl Chloride R2CH-Cl"
+ set type @atom:804 charge 0.2 # "Alkyl Chloride R3C-Cl"
+ set type @atom:805 charge -0.2 # "Alkyl Bromide C-Br"
+ set type @atom:806 charge -0.006 # "Alkyl Bromide RCH2-Br"
+ set type @atom:807 charge 0.103 # "Alkyl Bromide H-C-Br"
+ set type @atom:808 charge 0.097 # "Alkyl Bromide R2CH-Br"
+ set type @atom:809 charge 0.2 # "Alkyl Bromide R3C-Br"
+ set type @atom:810 charge -0.08 # "Acyl Fluoride F-C=O"
+ set type @atom:811 charge -0.08 # "Acyl Chloride Cl-C=O"
+ set type @atom:812 charge -0.08 # "Acyl Bromide Br-C=O"
+ set type @atom:813 charge 0.1 # "Trifluoroanisole C-OCF3"
+ set type @atom:814 charge -0.25 # "Trifluoroanisole -OCF3"
+ set type @atom:815 charge 0.6 # "Trifluoroanisole -OCF3"
+ set type @atom:816 charge -0.15 # "Trifluoroanisole -OCF3"
+ set type @atom:817 charge -0.025 # "N-Me,N-PhAcetamide N"
+ set type @atom:818 charge -0.045 # "N-Me,N-PhAcetamide Cipso"
+ set type @atom:819 charge 0.145 # "Benzyl Amine -CH2NR2"
+ set type @atom:820 charge 0.888 # "Alkyl Hydroxamic Acid C"
+ set type @atom:821 charge 1.003 # "Aryl Hydroxamic Acid C"
+ set type @atom:822 charge -0.658 # "Hydroxamic Acid C=O"
+ set type @atom:823 charge -0.634 # "Hydroxamic Acid N"
+ set type @atom:824 charge 0.411 # "Hydroxamic Acid HN"
+ set type @atom:825 charge -0.442 # "Hydroxamic Acid OH"
+ set type @atom:826 charge 0.435 # "Hydroxamic Acid OH"
+ set type @atom:827 charge 0.225 # "Benzyl Ether -CHROR"
+ set type @atom:828 charge 0.255 # "Benzyl Ether -CR2OR"
+ set type @atom:829 charge -0.034 # "3-Phenyl Pyrrole C3"
+ set type @atom:830 charge 0.003 # "3-Phenyl Pyrrole C3'"
+ set type @atom:831 charge 0.3 # "4-Phenyl Imidazole C4"
+ set type @atom:832 charge -0.04 # "4-Phenyl Imidazole C4'"
+ set type @atom:833 charge -0.0575 # "Diphenylmethane Cipso"
+ set type @atom:834 charge 2.0 # "Zinc Ion Zn+2"
+ set type @atom:835 charge -0.07 # "Alkyl Iodide RCH2-I"
+ set type @atom:836 charge 0.03 # "Alkyl Iodide R2CH-I"
+ set type @atom:837 charge 0.13 # "Alkyl Iodide R3C-I"
+ set type @atom:838 charge -0.13 # "Alkyl Iodide C-I"
+ set type @atom:839 charge 0.1 # "Alkyl Iodide H-C-I"
+ set type @atom:840 charge -0.685 # "N-Ph Sulfonamide -NHPh"
+ set type @atom:841 charge 0.155 # "N-Ph Sulfonamide Cipso"
+ set type @atom:842 charge -0.1 # "Benzoate C-COO-"
+ set type @atom:843 charge -0.427 # "N-Phenyl Urea N"
+ set type @atom:844 charge 0.218 # "N-Phenyl Urea Cipso"
+ set type @atom:845 charge 0.6 # "Tertiary Amide -CO-NR2"
+ set type @atom:846 charge -0.6 # "Tertiary Amide -CO-NR2"
+ set type @atom:847 charge -0.36 # "Tertiary Amide -CO-NR2"
+ set type @atom:848 charge 0.0 # "Tertiary Amide -NRCH3"
+ set type @atom:849 charge 0.06 # "Tertiary Amide -NRCH2R"
+ set type @atom:850 charge 0.12 # "Tertiary Amide -NRCHR2"
+ set type @atom:851 charge 0.18 # "Tertiary Amide -NRCR3"
+ set type @atom:852 charge 0.06 # "Tertiary Amide H-C-N"
+ set type @atom:853 charge 0.57 # "Tertiary Formamide C=O"
+ set type @atom:854 charge -0.57 # "Tertiary Formamide C=O"
+ set type @atom:855 charge 0.0 # "Tertiary Formamide H-C=O"
+ set type @atom:856 charge 0.02 # "B2-Peptide CA"
+ set type @atom:857 charge -0.04 # "B3-Peptide CA Main/N-Ter"
+ set type @atom:858 charge 0.0 # "B3-Pep CB GLY Main/C-Ter"
+ set type @atom:859 charge 0.06 # "B3-Pep CB ALA Main/C-Ter"
+ set type @atom:860 charge -0.07 # "B3-Pep CB PRO Main/C-Ter"
+ set type @atom:861 charge -0.14 # "B3-Peptide CA C-Ter"
+ set type @atom:862 charge 0.17 # "B3-Peptide CB ALA N-Ter"
+ set type @atom:863 charge 0.11 # "B3-Peptide CB GLY N-Ter"
+ set type @atom:864 charge 0.15 # "B3-Peptide CB PRO N-Ter"
+ set type @atom:865 charge 0.17 # "B3-Peptide CE PRO N-Ter"
+ set type @atom:866 charge 1.0 # "Alkyl Silane R4Si"
+ set type @atom:867 charge 0.85 # "Alkyl Silane R3SiH"
+ set type @atom:868 charge 0.7 # "Alkyl Silane R2SiH2"
+ set type @atom:869 charge 0.55 # "Alkyl Silane RSiH3"
+ set type @atom:870 charge -0.1 # "Alkyl Silane H-C-Si"
+ set type @atom:871 charge -0.43 # "Methyl Silane CH3-Si"
+ set type @atom:872 charge -0.37 # "Alkyl Silane RCH2-Si"
+ set type @atom:873 charge -0.31 # "Alkyl Silane R2CH-Si"
+ set type @atom:874 charge -0.25 # "Alkyl Silane R3C-Si"
+ set type @atom:875 charge -1.0 # "Fluoride Ion (GBSA)"
+ set type @atom:876 charge -1.0 # "Chloride Ion (GBSA)"
+ set type @atom:877 charge -1.0 # "Bromide Ion (GBSA)"
+ set type @atom:878 charge -1.0 # "Iodide Ion (GBSA)"
+ set type @atom:879 charge 1.0 # "Lithium Ion (GBSA)"
+ set type @atom:880 charge 1.0 # "Sodium Ion (GBSA)"
+ set type @atom:881 charge 1.0 # "Potassium Ion (GBSA)"
+ set type @atom:882 charge 1.0 # "Rubidium Ion (GBSA)"
+ set type @atom:883 charge 1.0 # "Cesium Ion (GBSA)"
+ set type @atom:884 charge 2.0 # "Magnesium Ion (GBSA)"
+ set type @atom:885 charge 2.0 # "Calcium Ion (GBSA)"
+ set type @atom:886 charge 2.0 # "Strontium Ion (GBSA)"
+ set type @atom:887 charge 2.0 # "Barium Ion (GBSA)"
+ set type @atom:888 charge -0.05 # "Ammonium CH3-NR3+"
+ set type @atom:889 charge 0.05 # "Ammonium RCH2-NR3+"
+ set type @atom:890 charge 0.15 # "Ammonium R2CH-NR3+"
+ set type @atom:891 charge 0.25 # "Ammonium R3C-NR3+"
+ set type @atom:892 charge 0.1 # "Ammonium CH3-NR3+"
+ set type @atom:893 charge 0.115 # "Anilinium Ar-NR3+"
+ set type @atom:894 charge 0.135 # "Anilinium C-NR3+"
+ set type @atom:895 charge 0.015 # "Anilinium Ar-NHR2+"
+ set type @atom:896 charge 0.155 # "Anilinium C-NHR2+"
+ set type @atom:897 charge 0.0 # "Triene R2-C= (mid C=C)"
+ set type @atom:898 charge -0.115 # "Triene RH-C= (mid C=C)"
+ set type @atom:899 charge 0.15 # "Allene/Ketene H-C=C=X"
+ set type @atom:900 charge -0.25 # "Allene/Ketene H2C=C=X"
+ set type @atom:901 charge -0.1 # "Allene/Ketene HRC=C=X"
+ set type @atom:902 charge 0.05 # "Allene/Ketene R2C=C=X"
+ set type @atom:903 charge -0.1 # "Allene =C="
+ set type @atom:904 charge 0.2 # "Ketene =C="
+ set type @atom:905 charge -0.25 # "Ketene C=O"
+ set type @atom:906 charge 0.088 # "N-Me-HIS CB"
+ } #(end of atom partial charges)
+
+
+ write_once("Data Masses") {
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+ @atom:812 79.904
+ @atom:813 12.011
+ @atom:814 15.999
+ @atom:815 12.011
+ @atom:816 18.998
+ @atom:817 14.007
+ @atom:818 12.011
+ @atom:819 12.011
+ @atom:820 12.011
+ @atom:821 12.011
+ @atom:822 15.999
+ @atom:823 14.007
+ @atom:824 1.008
+ @atom:825 15.999
+ @atom:826 1.008
+ @atom:827 12.011
+ @atom:828 12.011
+ @atom:829 12.011
+ @atom:830 12.011
+ @atom:831 12.011
+ @atom:832 12.011
+ @atom:833 12.011
+ @atom:834 1e-30
+ @atom:835 12.011
+ @atom:836 12.011
+ @atom:837 12.011
+ @atom:838 126.905
+ @atom:839 1.008
+ @atom:840 14.007
+ @atom:841 12.011
+ @atom:842 12.011
+ @atom:843 14.007
+ @atom:844 12.011
+ @atom:845 12.011
+ @atom:846 15.999
+ @atom:847 14.007
+ @atom:848 12.011
+ @atom:849 12.011
+ @atom:850 12.011
+ @atom:851 12.011
+ @atom:852 1.008
+ @atom:853 12.011
+ @atom:854 15.999
+ @atom:855 1.008
+ @atom:856 12.011
+ @atom:857 12.011
+ @atom:858 12.011
+ @atom:859 12.011
+ @atom:860 12.011
+ @atom:861 12.011
+ @atom:862 12.011
+ @atom:863 12.011
+ @atom:864 12.011
+ @atom:865 12.011
+ @atom:866 28.086
+ @atom:867 28.086
+ @atom:868 28.086
+ @atom:869 28.086
+ @atom:870 1.008
+ @atom:871 12.011
+ @atom:872 12.011
+ @atom:873 12.011
+ @atom:874 12.011
+ @atom:875 18.998
+ @atom:876 35.453
+ @atom:877 79.904
+ @atom:878 126.905
+ @atom:879 6.941
+ @atom:880 22.99
+ @atom:881 39.098
+ @atom:882 85.468
+ @atom:883 132.905
+ @atom:884 24.305
+ @atom:885 40.08
+ @atom:886 87.62
+ @atom:887 137.33
+ @atom:888 12.011
+ @atom:889 12.011
+ @atom:890 12.011
+ @atom:891 12.011
+ @atom:892 1.008
+ @atom:893 14.007
+ @atom:894 12.011
+ @atom:895 14.007
+ @atom:896 12.011
+ @atom:897 12.011
+ @atom:898 12.011
+ @atom:899 1.008
+ @atom:900 12.011
+ @atom:901 12.011
+ @atom:902 12.011
+ @atom:903 12.011
+ @atom:904 12.011
+ @atom:905 15.999
+ @atom:906 12.011
+ } #(end of atom masses)
+
+
+ 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
+ } #(end of pair_coeffs)
+
+
+ # ------- 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: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 }
+ replace{ @atom:97 @atom:97_b7_a7_d7_i7 }
+ replace{ @atom:98 @atom:98_b46_a46_d46_i46 }
+ replace{ @atom:99 @atom:99_b13_a13_d13_i13 }
+ replace{ @atom:100 @atom:100_b13_a13_d13_i13 }
+ replace{ @atom:101 @atom:101_b13_a13_d13_i13 }
+ replace{ @atom:102 @atom:102_b13_a13_d13_i13 }
+ replace{ @atom:103 @atom:103_b13_a13_d13_i13 }
+ replace{ @atom:104 @atom:104_b5_a5_d5_i5 }
+ replace{ @atom:105 @atom:105_b7_a7_d7_i7 }
+ replace{ @atom:106 @atom:106_b1_a1_d1_i1 }
+ replace{ @atom:107 @atom:107_b46_a46_d46_i46 }
+ replace{ @atom:108 @atom:108_b48_a48_d48_i48 }
+ replace{ @atom:109 @atom:109_b5_a5_d5_i5 }
+ replace{ @atom:110 @atom:110_b7_a7_d7_i7 }
+ replace{ @atom:111 @atom:111_b5_a5_d5_i5 }
+ replace{ @atom:112 @atom:112_b7_a7_d7_i7 }
+ replace{ @atom:113 @atom:113_b5_a5_d5_i5 }
+ replace{ @atom:114 @atom:114_b7_a7_d7_i7 }
+ replace{ @atom:115 @atom:115_b13_a13_d13_i13 }
+ replace{ @atom:116 @atom:116_b13_a13_d13_i13 }
+ replace{ @atom:117 @atom:117_b13_a13_d13_i13 }
+ replace{ @atom:118 @atom:118_b46_a46_d46_i46 }
+ replace{ @atom:119 @atom:119_b20_a20_d20_i20 }
+ replace{ @atom:120 @atom:120_b50_a50_d50_i50 }
+ replace{ @atom:121 @atom:121_b20_a20_d20_i20 }
+ replace{ @atom:122 @atom:122_b20_a20_d20_i20 }
+ replace{ @atom:123 @atom:123_b13_a13_d13_i13 }
+ replace{ @atom:124 @atom:124_b13_a13_d13_i13 }
+ replace{ @atom:125 @atom:125_b13_a13_d13_i13 }
+ replace{ @atom:126 @atom:126_b13_a13_d13_i13 }
+ replace{ @atom:127 @atom:127_b46_a46_d46_i46 }
+ replace{ @atom:128 @atom:128_b20_a20_d20_i20 }
+ replace{ @atom:129 @atom:129_b5_a5_d5_i5 }
+ replace{ @atom:130 @atom:130_b7_a7_d7_i7 }
+ replace{ @atom:131 @atom:131_b51_a51_d51_i51 }
+ replace{ @atom:132 @atom:132_b46_a46_d46_i46 }
+ replace{ @atom:133 @atom:133_b51_a51_d51_i51 }
+ replace{ @atom:134 @atom:134_b46_a46_d46_i46 }
+ replace{ @atom:135 @atom:135_b51_a51_d51_i51 }
+ replace{ @atom:136 @atom:136_b46_a46_d46_i46 }
+ replace{ @atom:137 @atom:137_b51_a51_d51_i51 }
+ replace{ @atom:138 @atom:138_b46_a46_d46_i46 }
+ replace{ @atom:139 @atom:139_b51_a51_d51_i51 }
+ replace{ @atom:140 @atom:140_b51_a51_d51_i51 }
+ replace{ @atom:141 @atom:141_b48_a48_d48_i48 }
+ replace{ @atom:142 @atom:142_b15_a15_d15_i15 }
+ replace{ @atom:143 @atom:143_b15_a15_d15_i15 }
+ replace{ @atom:144 @atom:144_b16_a16_d16_i16 }
+ replace{ @atom:145 @atom:145_b16_a16_d16_i16 }
+ replace{ @atom:146 @atom:146_b17_a17_d17_i17 }
+ replace{ @atom:147 @atom:147_b17_a17_d17_i17 }
+ replace{ @atom:148 @atom:148_b13_a13_d13_i13 }
+ replace{ @atom:149 @atom:149_b13_a13_d13_i13 }
+ replace{ @atom:150 @atom:150_b13_a13_d13_i13 }
+ replace{ @atom:151 @atom:151_b13_a13_d13_i13 }
+ replace{ @atom:152 @atom:152_b13_a13_d13_i13 }
+ replace{ @atom:153 @atom:153_b13_a13_d13_i13 }
+ replace{ @atom:154 @atom:154_b13_a13_d13_i13 }
+ replace{ @atom:155 @atom:155_b13_a13_d13_i13 }
+ replace{ @atom:156 @atom:156_b13_a13_d13_i13 }
+ replace{ @atom:157 @atom:157_b13_a13_d13_i13 }
+ replace{ @atom:158 @atom:158_b13_a13_d13_i13 }
+ replace{ @atom:159 @atom:159_b13_a13_d13_i13 }
+ replace{ @atom:160 @atom:160_b13_a13_d13_i13 }
+ replace{ @atom:161 @atom:161_b13_a13_d13_i13 }
+ replace{ @atom:162 @atom:162_b13_a13_d13_i13 }
+ replace{ @atom:163 @atom:163_b48_a48_d48_i48 }
+ replace{ @atom:164 @atom:164_b16_a16_d16_i16 }
+ replace{ @atom:165 @atom:165_b13_a13_d13_i13 }
+ replace{ @atom:166 @atom:166_b13_a13_d13_i13 }
+ replace{ @atom:167 @atom:167_b13_a13_d13_i13 }
+ replace{ @atom:168 @atom:168_b21_a21_d21_i21 }
+ replace{ @atom:169 @atom:169_b47_a47_d47_i47 }
+ replace{ @atom:170 @atom:170_b48_a48_d48_i48 }
+ replace{ @atom:171 @atom:171_b13_a13_d13_i13 }
+ replace{ @atom:172 @atom:172_b13_a13_d13_i13 }
+ replace{ @atom:173 @atom:173_b3_a3_d3_i3 }
+ replace{ @atom:174 @atom:174_b3_a3_d3_i3 }
+ replace{ @atom:175 @atom:175_b3_a3_d3_i3 }
+ replace{ @atom:176 @atom:176_b3_a3_d3_i3 }
+ replace{ @atom:177 @atom:177_b3_a3_d3_i3 }
+ replace{ @atom:178 @atom:178_b4_a4_d4_i4 }
+ replace{ @atom:179 @atom:179_b24_a24_d24_i24 }
+ replace{ @atom:180 @atom:180_b24_a24_d24_i24 }
+ replace{ @atom:181 @atom:181_b24_a24_d24_i24 }
+ replace{ @atom:182 @atom:182_b45_a45_d45_i45 }
+ replace{ @atom:183 @atom:183_b45_a45_d45_i45 }
+ replace{ @atom:184 @atom:184_b13_a13_d13_i13 }
+ replace{ @atom:185 @atom:185_b13_a13_d13_i13 }
+ replace{ @atom:186 @atom:186_b13_a13_d13_i13 }
+ replace{ @atom:187 @atom:187_b13_a13_d13_i13 }
+ replace{ @atom:188 @atom:188_b13_a13_d13_i13 }
+ replace{ @atom:189 @atom:189_b3_a3_d3_i3 }
+ replace{ @atom:190 @atom:190_b4_a4_d4_i4 }
+ replace{ @atom:191 @atom:191_b24_a24_d24_i24 }
+ replace{ @atom:192 @atom:192_b45_a45_d45_i45 }
+ replace{ @atom:193 @atom:193_b24_a24_d24_i24 }
+ replace{ @atom:194 @atom:194_b3_a3_d3_i3 }
+ replace{ @atom:195 @atom:195_b4_a4_d4_i4 }
+ replace{ @atom:196 @atom:196_b45_a45_d45_i45 }
+ replace{ @atom:197 @atom:197_b46_a46_d46_i46 }
+ replace{ @atom:198 @atom:198_b13_a13_d13_i13 }
+ replace{ @atom:199 @atom:199_b13_a13_d13_i13 }
+ replace{ @atom:200 @atom:200_b13_a13_d13_i13 }
+ replace{ @atom:201 @atom:201_b13_a13_d13_i13 }
+ replace{ @atom:202 @atom:202_b48_a48_d48_i48 }
+ replace{ @atom:203 @atom:203_b19_a19_d19_i19 }
+ replace{ @atom:204 @atom:204_b18_a18_d18_i18 }
+ replace{ @atom:205 @atom:205_b48_a48_d48_i48 }
+ replace{ @atom:206 @atom:206_b21_a21_d21_i21 }
+ replace{ @atom:207 @atom:207_b24_a24_d24_i24 }
+ replace{ @atom:208 @atom:208_b48_a48_d48_i48 }
+ replace{ @atom:209 @atom:209_b3_a3_d3_i3 }
+ replace{ @atom:210 @atom:210_b4_a4_d4_i4 }
+ replace{ @atom:211 @atom:211_b5_a5_d5_i5 }
+ replace{ @atom:212 @atom:212_b7_a7_d7_i7 }
+ replace{ @atom:213 @atom:213_b3_a3_d3_i3 }
+ replace{ @atom:214 @atom:214_b52_a52_d52_i52 }
+ replace{ @atom:215 @atom:215_b13_a13_d13_i13 }
+ replace{ @atom:216 @atom:216_b13_a13_d13_i13 }
+ replace{ @atom:217 @atom:217_b13_a13_d13_i13 }
+ replace{ @atom:218 @atom:218_b13_a13_d13_i13 }
+ replace{ @atom:219 @atom:219_b3_a3_d3_i3 }
+ replace{ @atom:220 @atom:220_b4_a4_d4_i4 }
+ replace{ @atom:221 @atom:221_b46_a46_d46_i46 }
+ replace{ @atom:222 @atom:222_b3_a3_d3_i3 }
+ replace{ @atom:223 @atom:223_b4_a4_d4_i4 }
+ replace{ @atom:224 @atom:224_b46_a46_d46_i46 }
+ replace{ @atom:225 @atom:225_b13_a13_d13_i13 }
+ replace{ @atom:226 @atom:226_b13_a13_d13_i13 }
+ replace{ @atom:227 @atom:227_b13_a13_d13_i13 }
+ replace{ @atom:228 @atom:228_b13_a13_d13_i13 }
+ replace{ @atom:229 @atom:229_b53_a53_d53_i53 }
+ replace{ @atom:230 @atom:230_b53_a53_d53_i53 }
+ replace{ @atom:231 @atom:231_b53_a53_d53_i53 }
+ replace{ @atom:232 @atom:232_b54_a54_d54_i54 }
+ replace{ @atom:233 @atom:233_b54_a54_d54_i54 }
+ replace{ @atom:234 @atom:234_b13_a13_d13_i13 }
+ replace{ @atom:235 @atom:235_b13_a13_d13_i13 }
+ replace{ @atom:236 @atom:236_b13_a13_d13_i13 }
+ replace{ @atom:237 @atom:237_b13_a13_d13_i13 }
+ replace{ @atom:238 @atom:238_b13_a13_d13_i13 }
+ replace{ @atom:239 @atom:239_b13_a13_d13_i13 }
+ replace{ @atom:240 @atom:240_b13_a13_d13_i13 }
+ replace{ @atom:241 @atom:241_b13_a13_d13_i13 }
+ replace{ @atom:242 @atom:242_b13_a13_d13_i13 }
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+ 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: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: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: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 }
+ #(end of force-field-IDs)
+
+
+ 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
+ } #(end of bond_coeffs)
+
+ 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*
+ } #(end of bonds by type)
+
+
+ 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
+ } #(end of angle_coeffs)
+
+ 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*
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+ @angle:48-86-88 @atom:*_b*_a48_d*_i* @atom:*_b*_a86_d*_i* @atom:*_b*_a88_d*_i*
+ @angle:49-87-60 @atom:*_b*_a49_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a60_d*_i*
+ @angle:46-87-60 @atom:*_b*_a46_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a60_d*_i*
+ @angle:13-87-60 @atom:*_b*_a13_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a60_d*_i*
+ @angle:49-87-84 @atom:*_b*_a49_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a84_d*_i*
+ @angle:46-87-84 @atom:*_b*_a46_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a84_d*_i*
+ @angle:84-87-84 @atom:*_b*_a84_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a84_d*_i*
+ @angle:82-87-84 @atom:*_b*_a82_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a84_d*_i*
+ @angle:2-87-84 @atom:*_b*_a2_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a84_d*_i*
+ @angle:13-87-84 @atom:*_b*_a13_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a84_d*_i*
+ @angle:3-87-84 @atom:*_b*_a3_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a84_d*_i*
+ @angle:60-87-84 @atom:*_b*_a60_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a84_d*_i*
+ @angle:84-87-86 @atom:*_b*_a84_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a86_d*_i*
+ @angle:49-87-87 @atom:*_b*_a49_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a87_d*_i*
+ @angle:60-87-87 @atom:*_b*_a60_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a87_d*_i*
+ @angle:84-87-87 @atom:*_b*_a84_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a87_d*_i*
+ @angle:86-87-87 @atom:*_b*_a86_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a87_d*_i*
+ @angle:84-87-88 @atom:*_b*_a84_d*_i* @atom:*_b*_a87_d*_i* @atom:*_b*_a88_d*_i*
+ @angle:48-88-49 @atom:*_b*_a48_d*_i* @atom:*_b*_a88_d*_i* @atom:*_b*_a49_d*_i*
+ @angle:49-88-61 @atom:*_b*_a49_d*_i* @atom:*_b*_a88_d*_i* @atom:*_b*_a61_d*_i*
+ @angle:13-88-61 @atom:*_b*_a13_d*_i* @atom:*_b*_a88_d*_i* @atom:*_b*_a61_d*_i*
+ @angle:19-88-61 @atom:*_b*_a19_d*_i* @atom:*_b*_a88_d*_i* @atom:*_b*_a61_d*_i*
+ @angle:61-88-87 @atom:*_b*_a61_d*_i* @atom:*_b*_a88_d*_i* @atom:*_b*_a87_d*_i*
+ @angle:4-89-90 @atom:*_b*_a4_d*_i* @atom:*_b*_a89_d*_i* @atom:*_b*_a90_d*_i*
+ @angle:90-89-91 @atom:*_b*_a90_d*_i* @atom:*_b*_a89_d*_i* @atom:*_b*_a91_d*_i*
+ @angle:4-89-91 @atom:*_b*_a4_d*_i* @atom:*_b*_a89_d*_i* @atom:*_b*_a91_d*_i*
+ @angle:13-90-89 @atom:*_b*_a13_d*_i* @atom:*_b*_a90_d*_i* @atom:*_b*_a89_d*_i*
+ @angle:89-90-91 @atom:*_b*_a89_d*_i* @atom:*_b*_a90_d*_i* @atom:*_b*_a91_d*_i*
+ @angle:13-90-91 @atom:*_b*_a13_d*_i* @atom:*_b*_a90_d*_i* @atom:*_b*_a91_d*_i*
+ @angle:24-91-46 @atom:*_b*_a24_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a46_d*_i*
+ @angle:13-91-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a46_d*_i*
+ @angle:44-91-46 @atom:*_b*_a44_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a46_d*_i*
+ @angle:46-91-46 @atom:*_b*_a46_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a46_d*_i*
+ @angle:16-91-46 @atom:*_b*_a16_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a46_d*_i*
+ @angle:46-91-47 @atom:*_b*_a46_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a47_d*_i*
+ @angle:46-91-89 @atom:*_b*_a46_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a89_d*_i*
+ @angle:24-91-89 @atom:*_b*_a24_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a89_d*_i*
+ @angle:46-91-90 @atom:*_b*_a46_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a90_d*_i*
+ @angle:16-91-90 @atom:*_b*_a16_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a90_d*_i*
+ @angle:91-91-91 @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i*
+ @angle:13-91-91 @atom:*_b*_a13_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i*
+ @angle:44-91-91 @atom:*_b*_a44_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i*
+ @angle:46-91-91 @atom:*_b*_a46_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i*
+ @angle:24-91-91 @atom:*_b*_a24_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i*
+ @angle:16-91-91 @atom:*_b*_a16_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i*
+ @angle:89-91-91 @atom:*_b*_a89_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i*
+ @angle:47-91-91 @atom:*_b*_a47_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i*
+ @angle:90-91-91 @atom:*_b*_a90_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i*
+ @angle:13-95-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a95_d*_i* @atom:*_b*_a13_d*_i*
+ @angle:13-95-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a95_d*_i* @atom:*_b*_a46_d*_i*
+ @angle:13-101-45 @atom:*_b*_a13_d*_i* @atom:*_b*_a101_d*_i* @atom:*_b*_a45_d*_i*
+ @angle:45-101-45 @atom:*_b*_a45_d*_i* @atom:*_b*_a101_d*_i* @atom:*_b*_a45_d*_i*
+ @angle:45-101-48 @atom:*_b*_a45_d*_i* @atom:*_b*_a101_d*_i* @atom:*_b*_a48_d*_i*
+ @angle:13-101-48 @atom:*_b*_a13_d*_i* @atom:*_b*_a101_d*_i* @atom:*_b*_a48_d*_i*
+ @angle:13-102-103 @atom:*_b*_a13_d*_i* @atom:*_b*_a102_d*_i* @atom:*_b*_a103_d*_i*
+ @angle:48-102-103 @atom:*_b*_a48_d*_i* @atom:*_b*_a102_d*_i* @atom:*_b*_a103_d*_i*
+ @angle:103-102-103 @atom:*_b*_a103_d*_i* @atom:*_b*_a102_d*_i* @atom:*_b*_a103_d*_i*
+ @angle:25-103-25 @atom:*_b*_a25_d*_i* @atom:*_b*_a103_d*_i* @atom:*_b*_a25_d*_i*
+ @angle:25-103-102 @atom:*_b*_a25_d*_i* @atom:*_b*_a103_d*_i* @atom:*_b*_a102_d*_i*
+ @angle:13-104-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a104_d*_i* @atom:*_b*_a13_d*_i*
+ @angle:3-105-10 @atom:*_b*_a3_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a10_d*_i*
+ @angle:3-105-13 @atom:*_b*_a3_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a13_d*_i*
+ @angle:3-105-45 @atom:*_b*_a3_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a45_d*_i*
+ @angle:45-105-47 @atom:*_b*_a45_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a47_d*_i*
+ @angle:13-105-47 @atom:*_b*_a13_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a47_d*_i*
+ @angle:3-105-47 @atom:*_b*_a3_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a47_d*_i*
+ @angle:3-105-51 @atom:*_b*_a3_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a51_d*_i*
+ @angle:47-105-51 @atom:*_b*_a47_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a51_d*_i*
+ @angle:45-105-60 @atom:*_b*_a45_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a60_d*_i*
+ @angle:6-105-60 @atom:*_b*_a6_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a60_d*_i*
+ @angle:10-105-60 @atom:*_b*_a10_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a60_d*_i*
+ @angle:13-105-60 @atom:*_b*_a13_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a60_d*_i*
+ @angle:51-105-60 @atom:*_b*_a51_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a60_d*_i*
+ @angle:45-105-62 @atom:*_b*_a45_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a62_d*_i*
+ @angle:60-105-62 @atom:*_b*_a60_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a62_d*_i*
+ @angle:6-105-62 @atom:*_b*_a6_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a62_d*_i*
+ @angle:10-105-62 @atom:*_b*_a10_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a62_d*_i*
+ @angle:13-105-62 @atom:*_b*_a13_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a62_d*_i*
+ @angle:51-105-62 @atom:*_b*_a51_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a62_d*_i*
+ @angle:4-106-24 @atom:*_b*_a4_d*_i* @atom:*_b*_a106_d*_i* @atom:*_b*_a24_d*_i*
+ @angle:24-106-24 @atom:*_b*_a24_d*_i* @atom:*_b*_a106_d*_i* @atom:*_b*_a24_d*_i*
+ @angle:13-107-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a107_d*_i* @atom:*_b*_a13_d*_i*
+ @angle:3-107-13 @atom:*_b*_a3_d*_i* @atom:*_b*_a107_d*_i* @atom:*_b*_a13_d*_i*
+ @angle:1-108-13 @atom:*_b*_a1_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a13_d*_i*
+ @angle:13-108-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a13_d*_i*
+ @angle:13-108-20 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a20_d*_i*
+ @angle:20-108-20 @atom:*_b*_a20_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a20_d*_i*
+ @angle:13-108-21 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a21_d*_i*
+ @angle:45-108-45 @atom:*_b*_a45_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a45_d*_i*
+ @angle:13-108-45 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a45_d*_i*
+ @angle:46-108-46 @atom:*_b*_a46_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a46_d*_i*
+ @angle:13-108-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a46_d*_i*
+ @angle:13-108-65 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a65_d*_i*
+ @angle:13-108-66 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a66_d*_i*
+ @angle:13-108-108 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a108_d*_i*
+ @angle:46-109-48 @atom:*_b*_a46_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a48_d*_i*
+ @angle:46-109-50 @atom:*_b*_a46_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a50_d*_i*
+ @angle:13-109-50 @atom:*_b*_a13_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a50_d*_i*
+ @angle:46-109-109 @atom:*_b*_a46_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a109_d*_i*
+ @angle:13-109-109 @atom:*_b*_a13_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a109_d*_i*
+ @angle:50-109-109 @atom:*_b*_a50_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a109_d*_i*
+ @angle:48-109-109 @atom:*_b*_a48_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a109_d*_i*
+ @angle:4-110-47 @atom:*_b*_a4_d*_i* @atom:*_b*_a110_d*_i* @atom:*_b*_a47_d*_i*
+ @angle:47-110-47 @atom:*_b*_a47_d*_i* @atom:*_b*_a110_d*_i* @atom:*_b*_a47_d*_i*
+ } #(end of angles by type)
+
+
+ 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
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+ dihedral_coeff @dihedral:52-3-13-24 opls 0.0 0.82 0.0 0.0
+ dihedral_coeff @dihedral:3-13-13-53 opls 1.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:3-13-13-83 opls -1.697 -0.456 0.585 0.0
+ dihedral_coeff @dihedral:3-13-13-84 opls -1.697 -0.456 0.585 0.0
+ dihedral_coeff @dihedral:3-13-13-85 opls -1.697 -0.456 0.585 0.0
+ dihedral_coeff @dihedral:5-13-13-53 opls 6.28 -1.467 2.03 0.0
+ dihedral_coeff @dihedral:15-13-13-53 opls 1.428 0.086 0.029 0.0
+ dihedral_coeff @dihedral:16-13-13-53 opls 1.428 0.086 0.029 0.0
+ dihedral_coeff @dihedral:13-13-13-55 opls 2.732 -0.229 0.485 0.0
+ dihedral_coeff @dihedral:24-13-13-83 opls 0.845 -0.962 0.713 0.0
+ dihedral_coeff @dihedral:53-13-13-83 opls 1.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:24-13-13-84 opls 0.845 -0.962 0.713 0.0
+ dihedral_coeff @dihedral:53-13-13-84 opls 1.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:24-13-13-85 opls 0.845 -0.962 0.713 0.0
+ dihedral_coeff @dihedral:46-13-13-85 opls 0.0 0.0 0.462 0.0
+ dihedral_coeff @dihedral:53-13-13-85 opls 1.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:3-13-53-13 opls 1.438 -0.124 0.264 0.0
+ dihedral_coeff @dihedral:3-13-53-54 opls 0.0 0.0 0.347 0.0
+ dihedral_coeff @dihedral:13-13-53-54 opls 0.0 0.0 0.347 0.0
+ dihedral_coeff @dihedral:46-13-55-54 opls 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:13-13-85-X opls 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:13-13-85-57 opls 1.7 -0.6 0.0 0.0
+ dihedral_coeff @dihedral:46-13-85-X opls 0.0 0.0 0.0 0.0
+ dihedral_coeff @dihedral:55-48-55-54 opls 0.0 3.9 0.0 0.0
+ dihedral_coeff @dihedral:X-48-81-X opls 0.0 7.25 0.0 0.0
+ dihedral_coeff @dihedral:X-57-85-X opls 0.0 5.0 0.0 0.0
+ dihedral_coeff @dihedral:X-85-85-X opls 0.0 10.75 0.0 0.0
+ dihedral_coeff @dihedral:13-13-13-20 opls 1.3 -0.05 0.2 0.0
+ dihedral_coeff @dihedral:13-13-13-47 opls 1.3 -0.05 0.2 0.0
+ } #(end of dihedral_coeffs)
+
+ 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: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: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: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: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: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*
+ } #(end of dihedrals by type)
+
+
+ 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
+ } #(end of improper_coeffs)
+
+ 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:*
+ } #(end of impropers by type)
+
+
+ # -------- (descriptive comment) --------
+ # ---- biologically relevant atom types: ----
+ # biotype 1 N "Glycine" 180
+ # biotype 2 CA "Glycine" 165
+ # biotype 3 C "Glycine" 177
+ # biotype 4 HN "Glycine" 183
+ # biotype 5 O "Glycine" 178
+ # biotype 6 HA "Glycine" 85
+ # biotype 7 N "Alanine" 180
+ # biotype 8 CA "Alanine" 166
+ # biotype 9 C "Alanine" 177
+ # biotype 10 HN "Alanine" 183
+ # biotype 11 O "Alanine" 178
+ # biotype 12 HA "Alanine" 85
+ # biotype 13 CB "Alanine" 80
+ # biotype 14 HB "Alanine" 85
+ # biotype 15 N "Valine" 180
+ # biotype 16 CA "Valine" 166
+ # biotype 17 C "Valine" 177
+ # biotype 18 HN "Valine" 183
+ # biotype 19 O "Valine" 178
+ # biotype 20 HA "Valine" 85
+ # biotype 21 CB "Valine" 82
+ # biotype 22 HB "Valine" 85
+ # biotype 23 CG1 "Valine" 80
+ # biotype 24 HG1 "Valine" 85
+ # biotype 25 CG2 "Valine" 80
+ # biotype 26 HG2 "Valine" 85
+ # biotype 27 N "Leucine" 180
+ # biotype 28 CA "Leucine" 166
+ # biotype 29 C "Leucine" 177
+ # biotype 30 HN "Leucine" 183
+ # biotype 31 O "Leucine" 178
+ # biotype 32 HA "Leucine" 85
+ # biotype 33 CB "Leucine" 81
+ # biotype 34 HB "Leucine" 85
+ # biotype 35 CG "Leucine" 82
+ # biotype 36 HG "Leucine" 85
+ # biotype 37 CD1 "Leucine" 80
+ # biotype 38 HD1 "Leucine" 85
+ # biotype 39 CD2 "Leucine" 80
+ # biotype 40 HD2 "Leucine" 85
+ # biotype 41 N "Isoleucine" 180
+ # biotype 42 CA "Isoleucine" 166
+ # biotype 43 C "Isoleucine" 177
+ # biotype 44 HN "Isoleucine" 183
+ # biotype 45 O "Isoleucine" 178
+ # biotype 46 HA "Isoleucine" 85
+ # biotype 47 CB "Isoleucine" 82
+ # biotype 48 HB "Isoleucine" 85
+ # biotype 49 CG1 "Isoleucine" 80
+ # biotype 50 HG1 "Isoleucine" 85
+ # biotype 51 CG2 "Isoleucine" 81
+ # biotype 52 HG2 "Isoleucine" 85
+ # biotype 53 CD "Isoleucine" 80
+ # biotype 54 HD "Isoleucine" 85
+ # biotype 55 N "Serine" 180
+ # biotype 56 CA "Serine" 166
+ # biotype 57 C "Serine" 177
+ # biotype 58 HN "Serine" 183
+ # biotype 59 O "Serine" 178
+ # biotype 60 HA "Serine" 85
+ # biotype 61 CB "Serine" 99
+ # biotype 62 HB "Serine" 85
+ # biotype 63 OG "Serine" 96
+ # biotype 64 HG "Serine" 97
+ # biotype 65 N "Threonine" 180
+ # biotype 66 CA "Threonine" 166
+ # biotype 67 C "Threonine" 177
+ # biotype 68 HN "Threonine" 183
+ # biotype 69 O "Threonine" 178
+ # biotype 70 HA "Threonine" 85
+ # biotype 71 CB "Threonine" 100
+ # biotype 72 HB "Threonine" 85
+ # biotype 73 OG1 "Threonine" 96
+ # biotype 74 HG1 "Threonine" 97
+ # biotype 75 CG2 "Threonine" 80
+ # biotype 76 HG2 "Threonine" 85
+ # biotype 77 N "Cysteine (SH)" 180
+ # biotype 78 CA "Cysteine (SH)" 166
+ # biotype 79 C "Cysteine (SH)" 177
+ # biotype 80 HN "Cysteine (SH)" 183
+ # biotype 81 O "Cysteine (SH)" 178
+ # biotype 82 HA "Cysteine (SH)" 85
+ # biotype 83 CB "Cysteine (SH)" 148
+ # biotype 84 HB "Cysteine (SH)" 85
+ # biotype 85 SG "Cysteine (SH)" 142
+ # biotype 86 HG "Cysteine (SH)" 146
+ # biotype 87 N "Cystine (SS)" 180
+ # biotype 88 CA "Cystine (SS)" 166
+ # biotype 89 C "Cystine (SS)" 177
+ # biotype 90 HN "Cystine (SS)" 183
+ # biotype 91 O "Cystine (SS)" 178
+ # biotype 92 HA "Cystine (SS)" 85
+ # biotype 93 CB "Cystine (SS)" 156
+ # biotype 94 HB "Cystine (SS)" 85
+ # biotype 95 SG "Cystine (SS)" 145
+ # biotype 96 N "Cysteine (S-)" -1
+ # biotype 97 CA "Cysteine (S-)" -1
+ # biotype 98 C "Cysteine (S-)" -1
+ # biotype 99 HN "Cysteine (S-)" -1
+ # biotype 100 O "Cysteine (S-)" -1
+ # biotype 101 HA "Cysteine (S-)" -1
+ # biotype 102 CB "Cysteine (S-)" -1
+ # biotype 103 HB "Cysteine (S-)" -1
+ # biotype 104 SG "Cysteine (S-)" -1
+ # biotype 105 N "Proline" 181
+ # biotype 106 CA "Proline" 188
+ # biotype 107 C "Proline" 177
+ # biotype 108 O "Proline" 178
+ # biotype 109 HA "Proline" 85
+ # biotype 110 CB "Proline" 81
+ # biotype 111 HB "Proline" 85
+ # biotype 112 CG "Proline" 81
+ # biotype 113 HG "Proline" 85
+ # biotype 114 CD "Proline" 187
+ # biotype 115 HD "Proline" 85
+ # biotype 116 N "Phenylalanine" 180
+ # biotype 117 CA "Phenylalanine" 166
+ # biotype 118 C "Phenylalanine" 177
+ # biotype 119 HN "Phenylalanine" 183
+ # biotype 120 O "Phenylalanine" 178
+ # biotype 121 HA "Phenylalanine" 85
+ # biotype 122 CB "Phenylalanine" 94
+ # biotype 123 HB "Phenylalanine" 85
+ # biotype 124 CG "Phenylalanine" 90
+ # biotype 125 CD "Phenylalanine" 90
+ # biotype 126 HD "Phenylalanine" 91
+ # biotype 127 CE "Phenylalanine" 90
+ # biotype 128 HE "Phenylalanine" 91
+ # biotype 129 CZ "Phenylalanine" 90
+ # biotype 130 HZ "Phenylalanine" 91
+ # biotype 131 N "Tyrosine" 180
+ # biotype 132 CA "Tyrosine" 166
+ # biotype 133 C "Tyrosine" 177
+ # biotype 134 HN "Tyrosine" 183
+ # biotype 135 O "Tyrosine" 178
+ # biotype 136 HA "Tyrosine" 85
+ # biotype 137 CB "Tyrosine" 94
+ # biotype 138 HB "Tyrosine" 85
+ # biotype 139 CG "Tyrosine" 90
+ # biotype 140 CD "Tyrosine" 90
+ # biotype 141 HD "Tyrosine" 91
+ # biotype 142 CE "Tyrosine" 90
+ # biotype 143 HE "Tyrosine" 91
+ # biotype 144 CZ "Tyrosine" 108
+ # biotype 145 OH "Tyrosine" 109
+ # biotype 146 HH "Tyrosine" 110
+ # biotype 147 N "Tyrosine (O-)" -1
+ # biotype 148 CA "Tyrosine (O-)" -1
+ # biotype 149 C "Tyrosine (O-)" -1
+ # biotype 150 HN "Tyrosine (O-)" -1
+ # biotype 151 O "Tyrosine (O-)" -1
+ # biotype 152 HA "Tyrosine (O-)" -1
+ # biotype 153 CB "Tyrosine (O-)" -1
+ # biotype 154 HB "Tyrosine (O-)" -1
+ # biotype 155 CG "Tyrosine (O-)" -1
+ # biotype 156 CD "Tyrosine (O-)" -1
+ # biotype 157 HD "Tyrosine (O-)" -1
+ # biotype 158 CE "Tyrosine (O-)" -1
+ # biotype 159 HE "Tyrosine (O-)" -1
+ # biotype 160 CZ "Tyrosine (O-)" -1
+ # biotype 161 OH "Tyrosine (O-)" -1
+ # biotype 162 N "Tryptophan" 180
+ # biotype 163 CA "Tryptophan" 166
+ # biotype 164 C "Tryptophan" 177
+ # biotype 165 HN "Tryptophan" 183
+ # biotype 166 O "Tryptophan" 178
+ # biotype 167 HA "Tryptophan" 85
+ # biotype 168 CB "Tryptophan" 81
+ # biotype 169 HB "Tryptophan" 85
+ # biotype 170 CG "Tryptophan" 441
+ # biotype 171 CD1 "Tryptophan" 455
+ # biotype 172 HD1 "Tryptophan" 91
+ # biotype 173 CD2 "Tryptophan" 442
+ # biotype 174 NE1 "Tryptophan" 444
+ # biotype 175 HE1 "Tryptophan" 445
+ # biotype 176 CE2 "Tryptophan" 443
+ # biotype 177 CE3 "Tryptophan" 90
+ # biotype 178 HE3 "Tryptophan" 91
+ # biotype 179 CZ2 "Tryptophan" 90
+ # biotype 180 HZ2 "Tryptophan" 91
+ # biotype 181 CZ3 "Tryptophan" 90
+ # biotype 182 HZ3 "Tryptophan" 91
+ # biotype 183 CH2 "Tryptophan" 90
+ # biotype 184 HH2 "Tryptophan" 91
+ # biotype 185 N "Histidine (+)" 180
+ # biotype 186 CA "Histidine (+)" 166
+ # biotype 187 C "Histidine (+)" 177
+ # biotype 188 HN "Histidine (+)" 183
+ # biotype 189 O "Histidine (+)" 178
+ # biotype 190 HA "Histidine (+)" 85
+ # biotype 191 CB "Histidine (+)" 446
+ # biotype 192 HB "Histidine (+)" 85
+ # biotype 193 CG "Histidine (+)" 451
+ # biotype 194 ND1 "Histidine (+)" 453
+ # biotype 195 HD1 "Histidine (+)" 454
+ # biotype 196 CD2 "Histidine (+)" 451
+ # biotype 197 HD2 "Histidine (+)" 91
+ # biotype 198 CE1 "Histidine (+)" 450
+ # biotype 199 HE1 "Histidine (+)" 91
+ # biotype 200 NE2 "Histidine (+)" 453
+ # biotype 201 HE2 "Histidine (+)" 454
+ # biotype 202 N "Histidine (HD)" 180
+ # biotype 203 CA "Histidine (HD)" 166
+ # biotype 204 C "Histidine (HD)" 177
+ # biotype 205 HN "Histidine (HD)" 183
+ # biotype 206 O "Histidine (HD)" 178
+ # biotype 207 HA "Histidine (HD)" 85
+ # biotype 208 CB "Histidine (HD)" 446
+ # biotype 209 HB "Histidine (HD)" 85
+ # biotype 210 CG "Histidine (HD)" 449
+ # biotype 211 ND1 "Histidine (HD)" 444
+ # biotype 212 HD1 "Histidine (HD)" 445
+ # biotype 213 CD2 "Histidine (HD)" 448
+ # biotype 214 HD2 "Histidine (HD)" 91
+ # biotype 215 CE1 "Histidine (HD)" 447
+ # biotype 216 HE1 "Histidine (HD)" 91
+ # biotype 217 NE2 "Histidine (HD)" 452
+ # biotype 218 N "Histidine (HE)" 180
+ # biotype 219 CA "Histidine (HE)" 166
+ # biotype 220 C "Histidine (HE)" 177
+ # biotype 221 HN "Histidine (HE)" 183
+ # biotype 222 O "Histidine (HE)" 178
+ # biotype 223 HA "Histidine (HE)" 85
+ # biotype 224 CB "Histidine (HE)" 446
+ # biotype 225 HB "Histidine (HE)" 85
+ # biotype 226 CG "Histidine (HE)" 448
+ # biotype 227 ND1 "Histidine (HE)" 452
+ # biotype 228 CD2 "Histidine (HE)" 449
+ # biotype 229 HD2 "Histidine (HE)" 91
+ # biotype 230 CE1 "Histidine (HE)" 447
+ # biotype 231 HE1 "Histidine (HE)" 91
+ # biotype 232 NE2 "Histidine (HE)" 444
+ # biotype 233 HE2 "Histidine (HE)" 445
+ # biotype 234 N "Aspartic Acid" 180
+ # biotype 235 CA "Aspartic Acid" 166
+ # biotype 236 C "Aspartic Acid" 177
+ # biotype 237 HN "Aspartic Acid" 183
+ # biotype 238 O "Aspartic Acid" 178
+ # biotype 239 HA "Aspartic Acid" 85
+ # biotype 240 CB "Aspartic Acid" 216
+ # biotype 241 HB "Aspartic Acid" 85
+ # biotype 242 CG "Aspartic Acid" 213
+ # biotype 243 OD "Aspartic Acid" 214
+ # biotype 244 N "Aspartic Acid (COOH)" -1
+ # biotype 245 CA "Aspartic Acid (COOH)" -1
+ # biotype 246 C "Aspartic Acid (COOH)" -1
+ # biotype 247 HN "Aspartic Acid (COOH)" -1
+ # biotype 248 O "Aspartic Acid (COOH)" -1
+ # biotype 249 HA "Aspartic Acid (COOH)" -1
+ # biotype 250 CB "Aspartic Acid (COOH)" -1
+ # biotype 251 HB "Aspartic Acid (COOH)" -1
+ # biotype 252 CG "Aspartic Acid (COOH)" -1
+ # biotype 253 OD1 "Aspartic Acid (COOH)" -1
+ # biotype 254 OD2 "Aspartic Acid (COOH)" -1
+ # biotype 255 HD2 "Aspartic Acid (COOH)" -1
+ # biotype 256 N "Asparagine" 180
+ # biotype 257 CA "Asparagine" 166
+ # biotype 258 C "Asparagine" 177
+ # biotype 259 HN "Asparagine" 183
+ # biotype 260 O "Asparagine" 178
+ # biotype 261 HA "Asparagine" 85
+ # biotype 262 CB "Asparagine" 81
+ # biotype 263 HB "Asparagine" 85
+ # biotype 264 CG "Asparagine" 177
+ # biotype 265 OD1 "Asparagine" 178
+ # biotype 266 ND2 "Asparagine" 179
+ # biotype 267 HD2 "Asparagine" 182
+ # biotype 268 N "Glutamic Acid" 180
+ # biotype 269 CA "Glutamic Acid" 166
+ # biotype 270 C "Glutamic Acid" 177
+ # biotype 271 HN "Glutamic Acid" 183
+ # biotype 272 O "Glutamic Acid" 178
+ # biotype 273 HA "Glutamic Acid" 85
+ # biotype 274 CB "Glutamic Acid" 81
+ # biotype 275 HB "Glutamic Acid" 85
+ # biotype 276 CG "Glutamic Acid" 216
+ # biotype 277 HG "Glutamic Acid" 85
+ # biotype 278 CD "Glutamic Acid" 213
+ # biotype 279 OE "Glutamic Acid" 214
+ # biotype 280 N "Glutamic Acid (COOH)" -1
+ # biotype 281 CA "Glutamic Acid (COOH)" -1
+ # biotype 282 C "Glutamic Acid (COOH)" -1
+ # biotype 283 HN "Glutamic Acid (COOH)" -1
+ # biotype 284 O "Glutamic Acid (COOH)" -1
+ # biotype 285 HA "Glutamic Acid (COOH)" -1
+ # biotype 286 CB "Glutamic Acid (COOH)" -1
+ # biotype 287 HB "Glutamic Acid (COOH)" -1
+ # biotype 288 CG "Glutamic Acid (COOH)" -1
+ # biotype 289 HG "Glutamic Acid (COOH)" -1
+ # biotype 290 CD "Glutamic Acid (COOH)" -1
+ # biotype 291 OE1 "Glutamic Acid (COOH)" -1
+ # biotype 292 OE2 "Glutamic Acid (COOH)" -1
+ # biotype 293 HE2 "Glutamic Acid (COOH)" -1
+ # biotype 294 N "Glutamine" 180
+ # biotype 295 CA "Glutamine" 166
+ # biotype 296 C "Glutamine" 177
+ # biotype 297 HN "Glutamine" 183
+ # biotype 298 O "Glutamine" 178
+ # biotype 299 HA "Glutamine" 85
+ # biotype 300 CB "Glutamine" 81
+ # biotype 301 HB "Glutamine" 85
+ # biotype 302 CG "Glutamine" 81
+ # biotype 303 HG "Glutamine" 85
+ # biotype 304 CD "Glutamine" 177
+ # biotype 305 OE1 "Glutamine" 178
+ # biotype 306 NE2 "Glutamine" 179
+ # biotype 307 HE2 "Glutamine" 182
+ # biotype 308 N "Methionine" 180
+ # biotype 309 CA "Methionine" 166
+ # biotype 310 C "Methionine" 177
+ # biotype 311 HN "Methionine" 183
+ # biotype 312 O "Methionine" 178
+ # biotype 313 HA "Methionine" 85
+ # biotype 314 CB "Methionine" 81
+ # biotype 315 HB "Methionine" 85
+ # biotype 316 CG "Methionine" 152
+ # biotype 317 HG "Methionine" 85
+ # biotype 318 SD "Methionine" 144
+ # biotype 319 CE "Methionine" 151
+ # biotype 320 HE "Methionine" 85
+ # biotype 321 N "Lysine" 180
+ # biotype 322 CA "Lysine" 166
+ # biotype 323 C "Lysine" 177
+ # biotype 324 HN "Lysine" 183
+ # biotype 325 O "Lysine" 178
+ # biotype 326 HA "Lysine" 85
+ # biotype 327 CB "Lysine" 81
+ # biotype 328 HB "Lysine" 85
+ # biotype 329 CG "Lysine" 81
+ # biotype 330 HG "Lysine" 85
+ # biotype 331 CD "Lysine" 81
+ # biotype 332 HD "Lysine" 85
+ # biotype 333 CE "Lysine" 235
+ # biotype 334 HE "Lysine" 85
+ # biotype 335 NZ "Lysine" 230
+ # biotype 336 HZ "Lysine" 233
+ # biotype 337 N "Lysine (NH2)" -1
+ # biotype 338 CA "Lysine (NH2)" -1
+ # biotype 339 C "Lysine (NH2)" -1
+ # biotype 340 HN "Lysine (NH2)" -1
+ # biotype 341 O "Lysine (NH2)" -1
+ # biotype 342 HA "Lysine (NH2)" -1
+ # biotype 343 CB "Lysine (NH2)" -1
+ # biotype 344 HB "Lysine (NH2)" -1
+ # biotype 345 CG "Lysine (NH2)" -1
+ # biotype 346 HG "Lysine (NH2)" -1
+ # biotype 347 CD "Lysine (NH2)" -1
+ # biotype 348 HD "Lysine (NH2)" -1
+ # biotype 349 CE "Lysine (NH2)" -1
+ # biotype 350 HE "Lysine (NH2)" -1
+ # biotype 351 NZ "Lysine (NH2)" -1
+ # biotype 352 HZ "Lysine (NH2)" -1
+ # biotype 353 N "Arginine" 180
+ # biotype 354 CA "Arginine" 166
+ # biotype 355 C "Arginine" 177
+ # biotype 356 HN "Arginine" 183
+ # biotype 357 O "Arginine" 178
+ # biotype 358 HA "Arginine" 85
+ # biotype 359 CB "Arginine" 81
+ # biotype 360 HB "Arginine" 85
+ # biotype 361 CG "Arginine" 251
+ # biotype 362 HG "Arginine" 85
+ # biotype 363 CD "Arginine" 250
+ # biotype 364 HD "Arginine" 85
+ # biotype 365 NE "Arginine" 246
+ # biotype 366 HE "Arginine" 247
+ # biotype 367 CZ "Arginine" 245
+ # biotype 368 NH "Arginine" 243
+ # biotype 369 HH "Arginine" 244
+ # biotype 370 N "Ornithine" 180
+ # biotype 371 CA "Ornithine" 166
+ # biotype 372 C "Ornithine" 177
+ # biotype 373 HN "Ornithine" 183
+ # biotype 374 O "Ornithine" 178
+ # biotype 375 HA "Ornithine" 85
+ # biotype 376 CB "Ornithine" 81
+ # biotype 377 HB "Ornithine" 85
+ # biotype 378 CG "Ornithine" 81
+ # biotype 379 HG "Ornithine" 85
+ # biotype 380 CD "Ornithine" 235
+ # biotype 381 HD "Ornithine" 85
+ # biotype 382 NE "Ornithine" 230
+ # biotype 383 HE "Ornithine" 233
+ # biotype 384 N "MethylAlanine (AIB)" 180
+ # biotype 385 CA "MethylAlanine (AIB)" 167
+ # biotype 386 C "MethylAlanine (AIB)" 177
+ # biotype 387 HN "MethylAlanine (AIB)" 183
+ # biotype 388 O "MethylAlanine (AIB)" 178
+ # biotype 389 CB "MethylAlanine (AIB)" 80
+ # biotype 390 HB "MethylAlanine (AIB)" 85
+ # biotype 391 N "Pyroglutamic Acid" 180
+ # biotype 392 CA "Pyroglutamic Acid" 166
+ # biotype 393 C "Pyroglutamic Acid" 177
+ # biotype 394 HN "Pyroglutamic Acid" 183
+ # biotype 395 O "Pyroglutamic Acid" 178
+ # biotype 396 HA "Pyroglutamic Acid" 85
+ # biotype 397 CB "Pyroglutamic Acid" 81
+ # biotype 398 HB "Pyroglutamic Acid" 85
+ # biotype 399 CG "Pyroglutamic Acid" 216
+ # biotype 400 HG "Pyroglutamic Acid" 85
+ # biotype 401 CD "Pyroglutamic Acid" 177
+ # biotype 402 OE "Pyroglutamic Acid" 178
+ # biotype 403 N "N-Terminal GLY" 230
+ # biotype 404 CA "N-Terminal GLY" 235
+ # biotype 405 C "N-Terminal GLY" 177
+ # biotype 406 HN "N-Terminal GLY" 233
+ # biotype 407 O "N-Terminal GLY" 178
+ # biotype 408 HA "N-Terminal GLY" 85
+ # biotype 409 N "N-Terminal ALA" 230
+ # biotype 410 CA "N-Terminal ALA" 236
+ # biotype 411 C "N-Terminal ALA" 177
+ # biotype 412 HN "N-Terminal ALA" 233
+ # biotype 413 O "N-Terminal ALA" 178
+ # biotype 414 HA "N-Terminal ALA" 85
+ # biotype 415 N "N-Terminal VAL" 230
+ # biotype 416 CA "N-Terminal VAL" 236
+ # biotype 417 C "N-Terminal VAL" 177
+ # biotype 418 HN "N-Terminal VAL" 233
+ # biotype 419 O "N-Terminal VAL" 178
+ # biotype 420 HA "N-Terminal VAL" 85
+ # biotype 421 N "N-Terminal LEU" 230
+ # biotype 422 CA "N-Terminal LEU" 236
+ # biotype 423 C "N-Terminal LEU" 177
+ # biotype 424 HN "N-Terminal LEU" 233
+ # biotype 425 O "N-Terminal LEU" 178
+ # biotype 426 HA "N-Terminal LEU" 85
+ # biotype 427 N "N-Terminal ILE" 230
+ # biotype 428 CA "N-Terminal ILE" 236
+ # biotype 429 C "N-Terminal ILE" 177
+ # biotype 430 HN "N-Terminal ILE" 233
+ # biotype 431 O "N-Terminal ILE" 178
+ # biotype 432 HA "N-Terminal ILE" 85
+ # biotype 433 N "N-Terminal SER" 230
+ # biotype 434 CA "N-Terminal SER" 236
+ # biotype 435 C "N-Terminal SER" 177
+ # biotype 436 HN "N-Terminal SER" 233
+ # biotype 437 O "N-Terminal SER" 178
+ # biotype 438 HA "N-Terminal SER" 85
+ # biotype 439 N "N-Terminal THR" 230
+ # biotype 440 CA "N-Terminal THR" 236
+ # biotype 441 C "N-Terminal THR" 177
+ # biotype 442 HN "N-Terminal THR" 233
+ # biotype 443 O "N-Terminal THR" 178
+ # biotype 444 HA "N-Terminal THR" 85
+ # biotype 445 N "N-Terminal CYS (SH)" 230
+ # biotype 446 CA "N-Terminal CYS (SH)" 236
+ # biotype 447 C "N-Terminal CYS (SH)" 177
+ # biotype 448 HN "N-Terminal CYS (SH)" 233
+ # biotype 449 O "N-Terminal CYS (SH)" 178
+ # biotype 450 HA "N-Terminal CYS (SH)" 85
+ # biotype 451 N "N-Terminal CYX (SS)" 230
+ # biotype 452 CA "N-Terminal CYX (SS)" 236
+ # biotype 453 C "N-Terminal CYX (SS)" 177
+ # biotype 454 HN "N-Terminal CYX (SS)" 233
+ # biotype 455 O "N-Terminal CYX (SS)" 178
+ # biotype 456 HA "N-Terminal CYX (SS)" 85
+ # biotype 457 N "N-Terminal CYD (S-)" -1
+ # biotype 458 CA "N-Terminal CYD (S-)" -1
+ # biotype 459 C "N-Terminal CYD (S-)" -1
+ # biotype 460 HN "N-Terminal CYD (S-)" -1
+ # biotype 461 O "N-Terminal CYD (S-)" -1
+ # biotype 462 HA "N-Terminal CYD (S-)" -1
+ # biotype 463 N "N-Terminal PRO" 252
+ # biotype 464 CA "N-Terminal PRO" 238
+ # biotype 465 C "N-Terminal PRO" 177
+ # biotype 466 HN "N-Terminal PRO" 253
+ # biotype 467 O "N-Terminal PRO" 178
+ # biotype 468 HA "N-Terminal PRO" 85
+ # biotype 469 CD "N-Terminal PRO" 239
+ # biotype 470 HD "N-Terminal PRO" 85
+ # biotype 471 N "N-Terminal PHE" 230
+ # biotype 472 CA "N-Terminal PHE" 236
+ # biotype 473 C "N-Terminal PHE" 177
+ # biotype 474 HN "N-Terminal PHE" 233
+ # biotype 475 O "N-Terminal PHE" 178
+ # biotype 476 HA "N-Terminal PHE" 85
+ # biotype 477 N "N-Terminal TYR" 230
+ # biotype 478 CA "N-Terminal TYR" 236
+ # biotype 479 C "N-Terminal TYR" 177
+ # biotype 480 HN "N-Terminal TYR" 233
+ # biotype 481 O "N-Terminal TYR" 178
+ # biotype 482 HA "N-Terminal TYR" 85
+ # biotype 483 N "N-Terminal TYD (O-)" -1
+ # biotype 484 CA "N-Terminal TYD (O-)" -1
+ # biotype 485 C "N-Terminal TYD (O-)" -1
+ # biotype 486 HN "N-Terminal TYD (O-)" -1
+ # biotype 487 O "N-Terminal TYD (O-)" -1
+ # biotype 488 HA "N-Terminal TYD (O-)" -1
+ # biotype 489 N "N-Terminal TRP" 230
+ # biotype 490 CA "N-Terminal TRP" 236
+ # biotype 491 C "N-Terminal TRP" 177
+ # biotype 492 HN "N-Terminal TRP" 233
+ # biotype 493 O "N-Terminal TRP" 178
+ # biotype 494 HA "N-Terminal TRP" 85
+ # biotype 495 N "N-Terminal HIS (+)" 230
+ # biotype 496 CA "N-Terminal HIS (+)" 236
+ # biotype 497 C "N-Terminal HIS (+)" 177
+ # biotype 498 HN "N-Terminal HIS (+)" 233
+ # biotype 499 O "N-Terminal HIS (+)" 178
+ # biotype 500 HA "N-Terminal HIS (+)" 85
+ # biotype 501 N "N-Terminal HIS (HD)" 230
+ # biotype 502 CA "N-Terminal HIS (HD)" 236
+ # biotype 503 C "N-Terminal HIS (HD)" 177
+ # biotype 504 HN "N-Terminal HIS (HD)" 233
+ # biotype 505 O "N-Terminal HIS (HD)" 178
+ # biotype 506 HA "N-Terminal HIS (HD)" 85
+ # biotype 507 N "N-Terminal HIS (HE)" 230
+ # biotype 508 CA "N-Terminal HIS (HE)" 236
+ # biotype 509 C "N-Terminal HIS (HE)" 177
+ # biotype 510 HN "N-Terminal HIS (HE)" 233
+ # biotype 511 O "N-Terminal HIS (HE)" 178
+ # biotype 512 HA "N-Terminal HIS (HE)" 85
+ # biotype 513 N "N-Terminal ASP" 230
+ # biotype 514 CA "N-Terminal ASP" 236
+ # biotype 515 C "N-Terminal ASP" 177
+ # biotype 516 HN "N-Terminal ASP" 233
+ # biotype 517 O "N-Terminal ASP" 178
+ # biotype 518 HA "N-Terminal ASP" 85
+ # biotype 519 N "N-Terminal ASH (COOH)" -1
+ # biotype 520 CA "N-Terminal ASH (COOH)" -1
+ # biotype 521 C "N-Terminal ASH (COOH)" -1
+ # biotype 522 HN "N-Terminal ASH (COOH)" -1
+ # biotype 523 O "N-Terminal ASH (COOH)" -1
+ # biotype 524 HA "N-Terminal ASH (COOH)" -1
+ # biotype 525 N "N-Terminal ASN" 230
+ # biotype 526 CA "N-Terminal ASN" 236
+ # biotype 527 C "N-Terminal ASN" 177
+ # biotype 528 HN "N-Terminal ASN" 233
+ # biotype 529 O "N-Terminal ASN" 178
+ # biotype 530 HA "N-Terminal ASN" 85
+ # biotype 531 N "N-Terminal GLU" 230
+ # biotype 532 CA "N-Terminal GLU" 236
+ # biotype 533 C "N-Terminal GLU" 177
+ # biotype 534 HN "N-Terminal GLU" 233
+ # biotype 535 O "N-Terminal GLU" 178
+ # biotype 536 HA "N-Terminal GLU" 85
+ # biotype 537 N "N-Terminal GLH (COOH)" -1
+ # biotype 538 CA "N-Terminal GLH (COOH)" -1
+ # biotype 539 C "N-Terminal GLH (COOH)" -1
+ # biotype 540 HN "N-Terminal GLH (COOH)" -1
+ # biotype 541 O "N-Terminal GLH (COOH)" -1
+ # biotype 542 HA "N-Terminal GLH (COOH)" -1
+ # biotype 543 N "N-Terminal GLN" 230
+ # biotype 544 CA "N-Terminal GLN" 236
+ # biotype 545 C "N-Terminal GLN" 177
+ # biotype 546 HN "N-Terminal GLN" 233
+ # biotype 547 O "N-Terminal GLN" 178
+ # biotype 548 HA "N-Terminal GLN" 85
+ # biotype 549 N "N-Terminal MET" 230
+ # biotype 550 CA "N-Terminal MET" 236
+ # biotype 551 C "N-Terminal MET" 177
+ # biotype 552 HN "N-Terminal MET" 233
+ # biotype 553 O "N-Terminal MET" 178
+ # biotype 554 HA "N-Terminal MET" 85
+ # biotype 555 N "N-Terminal LYS" 230
+ # biotype 556 CA "N-Terminal LYS" 236
+ # biotype 557 C "N-Terminal LYS" 177
+ # biotype 558 HN "N-Terminal LYS" 233
+ # biotype 559 O "N-Terminal LYS" 178
+ # biotype 560 HA "N-Terminal LYS" 85
+ # biotype 561 N "N-Terminal LYD (NH2)" -1
+ # biotype 562 CA "N-Terminal LYD (NH2)" -1
+ # biotype 563 C "N-Terminal LYD (NH2)" -1
+ # biotype 564 HN "N-Terminal LYD (NH2)" -1
+ # biotype 565 O "N-Terminal LYD (NH2)" -1
+ # biotype 566 HA "N-Terminal LYD (NH2)" -1
+ # biotype 567 N "N-Terminal ARG" 230
+ # biotype 568 CA "N-Terminal ARG" 236
+ # biotype 569 C "N-Terminal ARG" 177
+ # biotype 570 HN "N-Terminal ARG" 233
+ # biotype 571 O "N-Terminal ARG" 178
+ # biotype 572 HA "N-Terminal ARG" 85
+ # biotype 573 N "N-Terminal ORN" 230
+ # biotype 574 CA "N-Terminal ORN" 236
+ # biotype 575 C "N-Terminal ORN" 177
+ # biotype 576 HN "N-Terminal ORN" 233
+ # biotype 577 O "N-Terminal ORN" 178
+ # biotype 578 HA "N-Terminal ORN" 85
+ # biotype 579 N "N-Terminal AIB" 230
+ # biotype 580 CA "N-Terminal AIB" 237
+ # biotype 581 C "N-Terminal AIB" 177
+ # biotype 582 HN "N-Terminal AIB" 233
+ # biotype 583 O "N-Terminal AIB" 178
+ # biotype 584 N "C-Terminal GLY" 180
+ # biotype 585 CA "C-Terminal GLY" 226
+ # biotype 586 C "C-Terminal GLY" 213
+ # biotype 587 HN "C-Terminal GLY" 183
+ # biotype 588 OXT "C-Terminal GLY" 214
+ # biotype 589 HA "C-Terminal GLY" 85
+ # biotype 590 N "C-Terminal ALA" 180
+ # biotype 591 CA "C-Terminal ALA" 225
+ # biotype 592 C "C-Terminal ALA" 213
+ # biotype 593 HN "C-Terminal ALA" 183
+ # biotype 594 OXT "C-Terminal ALA" 214
+ # biotype 595 HA "C-Terminal ALA" 85
+ # biotype 596 N "C-Terminal VAL" 180
+ # biotype 597 CA "C-Terminal VAL" 225
+ # biotype 598 C "C-Terminal VAL" 213
+ # biotype 599 HN "C-Terminal VAL" 183
+ # biotype 600 OXT "C-Terminal VAL" 214
+ # biotype 601 HA "C-Terminal VAL" 85
+ # biotype 602 N "C-Terminal LEU" 180
+ # biotype 603 CA "C-Terminal LEU" 225
+ # biotype 604 C "C-Terminal LEU" 213
+ # biotype 605 HN "C-Terminal LEU" 183
+ # biotype 606 OXT "C-Terminal LEU" 214
+ # biotype 607 HA "C-Terminal LEU" 85
+ # biotype 608 N "C-Terminal ILE" 180
+ # biotype 609 CA "C-Terminal ILE" 225
+ # biotype 610 C "C-Terminal ILE" 213
+ # biotype 611 HN "C-Terminal ILE" 183
+ # biotype 612 OXT "C-Terminal ILE" 214
+ # biotype 613 HA "C-Terminal ILE" 85
+ # biotype 614 N "C-Terminal SER" 180
+ # biotype 615 CA "C-Terminal SER" 225
+ # biotype 616 C "C-Terminal SER" 213
+ # biotype 617 HN "C-Terminal SER" 183
+ # biotype 618 OXT "C-Terminal SER" 214
+ # biotype 619 HA "C-Terminal SER" 85
+ # biotype 620 N "C-Terminal THR" 180
+ # biotype 621 CA "C-Terminal THR" 225
+ # biotype 622 C "C-Terminal THR" 213
+ # biotype 623 HN "C-Terminal THR" 183
+ # biotype 624 OXT "C-Terminal THR" 214
+ # biotype 625 HA "C-Terminal THR" 85
+ # biotype 626 N "C-Terminal CYS (SH)" 180
+ # biotype 627 CA "C-Terminal CYS (SH)" 225
+ # biotype 628 C "C-Terminal CYS (SH)" 213
+ # biotype 629 HN "C-Terminal CYS (SH)" 183
+ # biotype 630 OXT "C-Terminal CYS (SH)" 214
+ # biotype 631 HA "C-Terminal CYS (SH)" 85
+ # biotype 632 N "C-Terminal CYX (SS)" 180
+ # biotype 633 CA "C-Terminal CYX (SS)" 225
+ # biotype 634 C "C-Terminal CYX (SS)" 213
+ # biotype 635 HN "C-Terminal CYX (SS)" 183
+ # biotype 636 OXT "C-Terminal CYX (SS)" 214
+ # biotype 637 HA "C-Terminal CYX (SS)" 85
+ # biotype 638 N "C-Terminal CYD (S-)" -1
+ # biotype 639 CA "C-Terminal CYD (S-)" -1
+ # biotype 640 C "C-Terminal CYD (S-)" -1
+ # biotype 641 HN "C-Terminal CYD (S-)" -1
+ # biotype 642 OXT "C-Terminal CYD (S-)" -1
+ # biotype 643 HA "C-Terminal CYD (S-)" -1
+ # biotype 644 N "C-Terminal PRO" 181
+ # biotype 645 CA "C-Terminal PRO" 228
+ # biotype 646 C "C-Terminal PRO" 213
+ # biotype 647 OXT "C-Terminal PRO" 214
+ # biotype 648 HA "C-Terminal PRO" 85
+ # biotype 649 N "C-Terminal PHE" 180
+ # biotype 650 CA "C-Terminal PHE" 225
+ # biotype 651 C "C-Terminal PHE" 213
+ # biotype 652 HN "C-Terminal PHE" 183
+ # biotype 653 OXT "C-Terminal PHE" 214
+ # biotype 654 HA "C-Terminal PHE" 85
+ # biotype 655 N "C-Terminal TYR" 180
+ # biotype 656 CA "C-Terminal TYR" 225
+ # biotype 657 C "C-Terminal TYR" 213
+ # biotype 658 HN "C-Terminal TYR" 183
+ # biotype 659 OXT "C-Terminal TYR" 214
+ # biotype 660 HA "C-Terminal TYR" 85
+ # biotype 661 N "C-Terminal TYD (O-)" -1
+ # biotype 662 CA "C-Terminal TYD (O-)" -1
+ # biotype 663 C "C-Terminal TYD (O-)" -1
+ # biotype 664 HN "C-Terminal TYD (O-)" -1
+ # biotype 665 OXT "C-Terminal TYD (O-)" -1
+ # biotype 666 HA "C-Terminal TYD (O-)" -1
+ # biotype 667 N "C-Terminal TRP" 180
+ # biotype 668 CA "C-Terminal TRP" 225
+ # biotype 669 C "C-Terminal TRP" 213
+ # biotype 670 HN "C-Terminal TRP" 183
+ # biotype 671 OXT "C-Terminal TRP" 214
+ # biotype 672 HA "C-Terminal TRP" 85
+ # biotype 673 N "C-Terminal HIS (+)" 180
+ # biotype 674 CA "C-Terminal HIS (+)" 225
+ # biotype 675 C "C-Terminal HIS (+)" 213
+ # biotype 676 HN "C-Terminal HIS (+)" 183
+ # biotype 677 OXT "C-Terminal HIS (+)" 214
+ # biotype 678 HA "C-Terminal HIS (+)" 85
+ # biotype 679 N "C-Terminal HIS (HD)" 180
+ # biotype 680 CA "C-Terminal HIS (HD)" 225
+ # biotype 681 C "C-Terminal HIS (HD)" 213
+ # biotype 682 HN "C-Terminal HIS (HD)" 183
+ # biotype 683 OXT "C-Terminal HIS (HD)" 214
+ # biotype 684 HA "C-Terminal HIS (HD)" 85
+ # biotype 685 N "C-Terminal HIS (HE)" 180
+ # biotype 686 CA "C-Terminal HIS (HE)" 225
+ # biotype 687 C "C-Terminal HIS (HE)" 213
+ # biotype 688 HN "C-Terminal HIS (HE)" 183
+ # biotype 689 OXT "C-Terminal HIS (HE)" 214
+ # biotype 690 HA "C-Terminal HIS (HE)" 85
+ # biotype 691 N "C-Terminal ASP" 180
+ # biotype 692 CA "C-Terminal ASP" 225
+ # biotype 693 C "C-Terminal ASP" 213
+ # biotype 694 HN "C-Terminal ASP" 183
+ # biotype 695 OXT "C-Terminal ASP" 214
+ # biotype 696 HA "C-Terminal ASP" 85
+ # biotype 697 N "C-Terminal ASH (COOH)" -1
+ # biotype 698 CA "C-Terminal ASH (COOH)" -1
+ # biotype 699 C "C-Terminal ASH (COOH)" -1
+ # biotype 700 HN "C-Terminal ASH (COOH)" -1
+ # biotype 701 OXT "C-Terminal ASH (COOH)" -1
+ # biotype 702 HA "C-Terminal ASH (COOH)" -1
+ # biotype 703 N "C-Terminal ASN" 180
+ # biotype 704 CA "C-Terminal ASN" 225
+ # biotype 705 C "C-Terminal ASN" 213
+ # biotype 706 HN "C-Terminal ASN" 183
+ # biotype 707 OXT "C-Terminal ASN" 214
+ # biotype 708 HA "C-Terminal ASN" 85
+ # biotype 709 N "C-Terminal GLU" 180
+ # biotype 710 CA "C-Terminal GLU" 225
+ # biotype 711 C "C-Terminal GLU" 213
+ # biotype 712 HN "C-Terminal GLU" 183
+ # biotype 713 OXT "C-Terminal GLU" 214
+ # biotype 714 HA "C-Terminal GLU" 85
+ # biotype 715 N "C-Terminal GLH (COOH)" -1
+ # biotype 716 CA "C-Terminal GLH (COOH)" -1
+ # biotype 717 C "C-Terminal GLH (COOH)" -1
+ # biotype 718 HN "C-Terminal GLH (COOH)" -1
+ # biotype 719 OXT "C-Terminal GLH (COOH)" -1
+ # biotype 720 HA "C-Terminal GLH (COOH)" -1
+ # biotype 721 N "C-Terminal GLN" 180
+ # biotype 722 CA "C-Terminal GLN" 225
+ # biotype 723 C "C-Terminal GLN" 213
+ # biotype 724 HN "C-Terminal GLN" 183
+ # biotype 725 OXT "C-Terminal GLN" 214
+ # biotype 726 HA "C-Terminal GLN" 85
+ # biotype 727 N "C-Terminal MET" 180
+ # biotype 728 CA "C-Terminal MET" 225
+ # biotype 729 C "C-Terminal MET" 213
+ # biotype 730 HN "C-Terminal MET" 183
+ # biotype 731 OXT "C-Terminal MET" 214
+ # biotype 732 HA "C-Terminal MET" 85
+ # biotype 733 N "C-Terminal LYS" 180
+ # biotype 734 CA "C-Terminal LYS" 225
+ # biotype 735 C "C-Terminal LYS" 213
+ # biotype 736 HN "C-Terminal LYS" 183
+ # biotype 737 OXT "C-Terminal LYS" 214
+ # biotype 738 HA "C-Terminal LYS" 85
+ # biotype 739 N "C-Terminal LYD (NH2)" -1
+ # biotype 740 CA "C-Terminal LYD (NH2)" -1
+ # biotype 741 C "C-Terminal LYD (NH2)" -1
+ # biotype 742 HN "C-Terminal LYD (NH2)" -1
+ # biotype 743 OXT "C-Terminal LYD (NH2)" -1
+ # biotype 744 HA "C-Terminal LYD (NH2)" -1
+ # biotype 745 N "C-Terminal ARG" 180
+ # biotype 746 CA "C-Terminal ARG" 225
+ # biotype 747 C "C-Terminal ARG" 213
+ # biotype 748 HN "C-Terminal ARG" 183
+ # biotype 749 OXT "C-Terminal ARG" 214
+ # biotype 750 HA "C-Terminal ARG" 85
+ # biotype 751 N "C-Terminal ORN" 180
+ # biotype 752 CA "C-Terminal ORN" 225
+ # biotype 753 C "C-Terminal ORN" 213
+ # biotype 754 HN "C-Terminal ORN" 183
+ # biotype 755 OXT "C-Terminal ORN" 214
+ # biotype 756 HA "C-Terminal ORN" 85
+ # biotype 757 N "C-Terminal AIB" 180
+ # biotype 758 CA "C-Terminal AIB" 227
+ # biotype 759 C "C-Terminal AIB" 213
+ # biotype 760 HN "C-Terminal AIB" 183
+ # biotype 761 OXT "C-Terminal AIB" 214
+ # biotype 762 N "Deprotonated N-Terminus" -1
+ # biotype 763 H "Deprotonated N-Terminus" -1
+ # biotype 764 C "Formyl N-Terminus" 177
+ # biotype 765 H "Formyl N-Terminus" 221
+ # biotype 766 O "Formyl N-Terminus" 178
+ # biotype 767 CH3 "Acetyl N-Terminus" 80
+ # biotype 768 H "Acetyl N-Terminus" 85
+ # biotype 769 C "Acetyl N-Terminus" 177
+ # biotype 770 O "Acetyl N-Terminus" 178
+ # biotype 771 C "Protonated C-Terminus" -1
+ # biotype 772 O "Protonated C-Terminus" -1
+ # biotype 773 OH "Protonated C-Terminus" -1
+ # biotype 774 HO "Protonated C-Terminus" -1
+ # biotype 775 N "Amide C-Terminus" 179
+ # biotype 776 HN "Amide C-Terminus" 182
+ # biotype 777 N "N-MeAmide C-Terminus" 180
+ # biotype 778 HN "N-MeAmide C-Terminus" 183
+ # biotype 779 CH3 "N-MeAmide C-Terminus" 184
+ # biotype 780 H "N-MeAmide C-Terminus" 85
+ # biotype 2001 O "Water" 63
+ # biotype 2002 H "Water" 64
+ # biotype 2003 NA "Sodium Ion" -1
+ # biotype 2004 K "Potassium Ion" -1
+ # biotype 2005 MG "Magnesium Ion" -1
+ # biotype 2006 CA "Calcium Ion" -1
+ # biotype 2007 CL "Chloride Ion" -1
+ # ---------- (end of comment) ----------
+
+
+ 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
+ pair_modify mix geometric
+ special_bonds lj/coul 0.0 0.0 0.5
+ kspace_style pppm 0.0001
+ } #end of init parameters
+
+} # OPLSAA
+
+
+
+
+
+
+############################### NOTES ####################################
+#
+# This file was generated using this script:
+#
+# tinkerparm2lt.py -name OPLSAA -file oplsaa.prm -dihedral-style opls
+#
+# The oplsaa.prm file was downloaded from the TINKER website
+# http://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
+#
+# 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. Moltemplate should complain if
+# you attempt to bond these atoms to hydrogen atoms.
+##########################################################################
+
diff --git a/tools/moltemplate/src/moltemplate_force_fields/oplsaa/AUTHOR.TXT b/tools/moltemplate/src/moltemplate_force_fields/oplsaa/AUTHOR.TXT
new file mode 100644
index 0000000000..a46bd51d4c
--- /dev/null
+++ b/tools/moltemplate/src/moltemplate_force_fields/oplsaa/AUTHOR.TXT
@@ -0,0 +1,3 @@
+OPLSAA force-field conversion tools provided by
+Jason Lambert, Sebastian Echeverri, and Andrew Jewett
+
diff --git a/tools/moltemplate/common/oplsaa/README.TXT b/tools/moltemplate/src/moltemplate_force_fields/oplsaa/README.TXT
similarity index 100%
rename from tools/moltemplate/common/oplsaa/README.TXT
rename to tools/moltemplate/src/moltemplate_force_fields/oplsaa/README.TXT
diff --git a/tools/moltemplate/src/moltemplate_force_fields/oplsaa/loplsaa_ext.prm b/tools/moltemplate/src/moltemplate_force_fields/oplsaa/loplsaa_ext.prm
new file mode 100644
index 0000000000..ff0e3e445c
--- /dev/null
+++ b/tools/moltemplate/src/moltemplate_force_fields/oplsaa/loplsaa_ext.prm
@@ -0,0 +1,87 @@
+ ###########################################################################
+ ## 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" ##
+ ###########################################################################
+
+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 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 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
+atom 280L 47L CM "Cytosine C5 (LOPLS)" 6 12.011 3
+atom 281L 47L CM "Cytosine C6 (LOPLS)" 6 12.011 3
+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 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 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 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 169L 3.5500 0.0760
+vdw 266L 3.5000 0.0800
+vdw 267L 3.5000 0.0800
+vdw 280L 3.5000 0.0800
+vdw 281L 3.5000 0.0800
+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 458L 3.5500 0.0760
+vdw 459L 3.5500 0.0760
+vdw 649L 3.5500 0.0760
+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
+torsion 13L 13L 13L 13L 0.6446926386 0 1 -0.2143420172 180 2 0.1782194073 0 3 0 180 4 # offset V0=-0.0731209369
+torsion 0 47L 47L 0 0.0 0 1 12.2502629063 180 2 0.0 0 3 0 180 4 # offset V0=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
+
+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 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 169L 0.0050
+charge 266L -0.0700
+charge 267L 0.0800
+charge 280L -0.0600
+charge 281L 0.1000
+charge 324L -0.0600
+charge 325L 0.1000
+charge 340L 0.1800
+charge 342L 0.1200
+charge 458L -0.0300
+charge 459L 0.0850
+charge 649L -0.3440
+charge 900L -0.2500
+charge 901L -0.1000
+charge 902L 0.0500
diff --git a/tools/moltemplate/common/spce.lt b/tools/moltemplate/src/moltemplate_force_fields/spce.lt
similarity index 100%
rename from tools/moltemplate/common/spce.lt
rename to tools/moltemplate/src/moltemplate_force_fields/spce.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect16.lt b/tools/moltemplate/src/moltemplate_force_fields/spce_ice_rect16.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect16.lt
rename to tools/moltemplate/src/moltemplate_force_fields/spce_ice_rect16.lt
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect32.lt b/tools/moltemplate/src/moltemplate_force_fields/spce_ice_rect32.lt
similarity index 100%
rename from tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect32.lt
rename to tools/moltemplate/src/moltemplate_force_fields/spce_ice_rect32.lt
diff --git a/tools/moltemplate/common/spce_ice_rect8.lt b/tools/moltemplate/src/moltemplate_force_fields/spce_ice_rect8.lt
similarity index 100%
rename from tools/moltemplate/common/spce_ice_rect8.lt
rename to tools/moltemplate/src/moltemplate_force_fields/spce_ice_rect8.lt
diff --git a/tools/moltemplate/common/tip3p_1983.lt b/tools/moltemplate/src/moltemplate_force_fields/tip3p_1983.lt
similarity index 100%
rename from tools/moltemplate/common/tip3p_1983.lt
rename to tools/moltemplate/src/moltemplate_force_fields/tip3p_1983.lt
diff --git a/tools/moltemplate/common/tip3p_1983_charmm.lt b/tools/moltemplate/src/moltemplate_force_fields/tip3p_1983_charmm.lt
similarity index 100%
rename from tools/moltemplate/common/tip3p_1983_charmm.lt
rename to tools/moltemplate/src/moltemplate_force_fields/tip3p_1983_charmm.lt
diff --git a/tools/moltemplate/common/tip3p_2004.lt b/tools/moltemplate/src/moltemplate_force_fields/tip3p_2004.lt
similarity index 100%
rename from tools/moltemplate/common/tip3p_2004.lt
rename to tools/moltemplate/src/moltemplate_force_fields/tip3p_2004.lt
diff --git a/tools/moltemplate/common/trappe1998.lt b/tools/moltemplate/src/moltemplate_force_fields/trappe1998.lt
similarity index 100%
rename from tools/moltemplate/common/trappe1998.lt
rename to tools/moltemplate/src/moltemplate_force_fields/trappe1998.lt
diff --git a/tools/moltemplate/common/watmw.lt b/tools/moltemplate/src/moltemplate_force_fields/watmw.lt
similarity index 100%
rename from tools/moltemplate/common/watmw.lt
rename to tools/moltemplate/src/moltemplate_force_fields/watmw.lt
diff --git a/tools/moltemplate/src/oplsaa_moltemplate.py b/tools/moltemplate/src/moltemplate_scripts_depreciated/oplsaa_moltemplate.py
similarity index 95%
rename from tools/moltemplate/src/oplsaa_moltemplate.py
rename to tools/moltemplate/src/moltemplate_scripts_depreciated/oplsaa_moltemplate.py
index fd590a3fda..059aacaafb 100755
--- a/tools/moltemplate/src/oplsaa_moltemplate.py
+++ b/tools/moltemplate/src/moltemplate_scripts_depreciated/oplsaa_moltemplate.py
@@ -5,8 +5,8 @@
# this OPLS-UA and the OPLS-AA forcefields.
__author__="Jason Lambert"
-# (some additional corrections by Miguel Gonzalez and Andrew Jewett)
-__version__="0.20"
+# (some additional corrections by Miguel Gonzalez, Yue Chun Chiu, and Andrew Jewett)
+__version__="0.21"
@@ -212,6 +212,9 @@ for line in lines:
#adding the charge and Lennard Jones parameters to
#to each atom type.
#----------------------------------------------#
+
+system_is_charged = False
+
for i in range(0,len(atom)):
atom_type_num = atom[i][0]
#q = charge_by_type.get(atomTypeNum)
@@ -220,6 +223,9 @@ for i in range(0,len(atom)):
if atom_type_num != -10000:
q = charge_by_type[atom_type_num]
atom[i][3] = q
+ if q != 0.0:
+ # the system has some charged atoms
+ system_is_charged = True
for i in range(0,len(atom)):
atom_type_num = atom[i][0]
@@ -235,6 +241,21 @@ for i in range(0,len(atom)):
del(charge_by_type)
del(vdw_by_type)
+
+
+if system_is_charged:
+ pair_style = "lj/cut/coul/long"
+ pair_style_params = "10.0 10.0"
+ kspace_style = " kspace_style pppm 0.0001\n"
+else:
+ pair_style = "lj/cut"
+ pair_style_params = "10.0"
+ kspace_style = ""
+
+pair_style_command = " pair_style hybrid "+pair_style+" "+pair_style_params+"\n"
+
+
+
#----------------------------------------------------------#
#begin writing content to lt file
g.write("# NOTE: This file was created automatically using:\n"
@@ -258,7 +279,8 @@ g.write(" } #(end of atom masses)\n\n")
g.write(" write_once(\"In Settings\"){\n")#checked with gaff
for i,x in enumerate(atom):
if x[0] != -10000:
- g.write(" pair_coeff @atom:{0} @atom:{0} lj/cut/coul/long {1} {2}\n".format(x[0],x[5],x[4]))
+ fmt = " pair_coeff @atom:{0} @atom:{0} "+pair_style+" {1} {2}\n"
+ g.write(fmt.format(x[0],x[5],x[4]))
g.write(" } #(end of pair coeffs)\n\n")
g.write(" write_once(\"In Charges\"){\n")#checked with gaff
@@ -443,6 +465,8 @@ if might_have_impropers:
#This section writes out the input parameters required for an opls-aa simulation
# lammps.
+
+
g.write(" write_once(\"In Init\") {\n")
g.write(" units real\n")
g.write(" atom_style full\n")
@@ -450,11 +474,10 @@ g.write(" bond_style hybrid harmonic\n")
g.write(" angle_style hybrid harmonic\n")
g.write(" dihedral_style hybrid opls\n")
g.write(" improper_style hybrid harmonic\n")
-#g.write(" pair_style hybrid lj/cut/coul/cut 10.0 10.0\n")
-g.write(" pair_style hybrid lj/cut/coul/long 10.0 10.0\n")
+g.write(pair_style_command)
g.write(" pair_modify mix geometric\n")
g.write(" special_bonds lj/coul 0.0 0.0 0.5\n")
-g.write(" kspace_style pppm 0.0001\n")
+g.write(kspace_style)
g.write(" } #end of init parameters\n\n")
g.write("} # OPLSAA\n")
f.close()
diff --git a/tools/moltemplate/src/nbody_by_type.py b/tools/moltemplate/src/nbody_by_type.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/nbody_by_type_lib.py b/tools/moltemplate/src/nbody_by_type_lib.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/nbody_fix_ttree_assignments.py b/tools/moltemplate/src/nbody_fix_ttree_assignments.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/nbody_graph_search.py b/tools/moltemplate/src/nbody_graph_search.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/nbody_reorder_atoms.py b/tools/moltemplate/src/nbody_reorder_atoms.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/pdbsort.py b/tools/moltemplate/src/pdbsort.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/postprocess_input_script.py b/tools/moltemplate/src/postprocess_input_script.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/raw2data.py b/tools/moltemplate/src/raw2data.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/remove_duplicate_atoms.py b/tools/moltemplate/src/remove_duplicate_atoms.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/remove_duplicates_nbody.py b/tools/moltemplate/src/remove_duplicates_nbody.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/renumber_DATA_first_column.py b/tools/moltemplate/src/renumber_DATA_first_column.py
old mode 100755
new mode 100644
diff --git a/tools/moltemplate/src/tinkerparm2lt.py b/tools/moltemplate/src/tinkerparm2lt.py
new file mode 100644
index 0000000000..03367b1cf6
--- /dev/null
+++ b/tools/moltemplate/src/tinkerparm2lt.py
@@ -0,0 +1,581 @@
+#! /usr/bin/env python
+#
+# The purpose of this script is to create a moltemplate lt file for the opls.
+# and oplsaa forcefields.
+
+__author__ = 'Jason Lambert and Andrew Jewett'
+# (some additional corrections by Miguel Gonzalez, Yue Chun Chiu and others)
+__version__ = '0.1'
+__date__ = '2016-11-20'
+
+
+
+import sys
+import os
+from sets import Set
+from operator import itemgetter
+
+
+g_program_name = __file__.split('/')[-1]
+
+
+doc_msg = \
+ "Typical Usage:\n\n" + \
+ " "+g_program_name+" -name OPLS < oplsaa.prm > oplsaa.lt\n\n" + \
+ " where \"oplsaa.prm\" is a force-field file downloaded from the TINKER website,\n" + \
+ " \"oplsaa.lt\" is the corresponding file converted into moltemplate (.lt) format.\n" + \
+ " 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" + \
+ " -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"
+
+
+
+
+def SplitQuotedString(string,
+ quotes='\'\"',
+ delimiters=' \t\r\f\n',
+ escape='\\',
+ comment_char='#'):
+ 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):
+ tokens.append(token)
+ return tokens
+
+ elif (c in delimiters) and (not escaped_state) and (quote_state==None):
+ if reading_token:
+ tokens.append(token)
+ token = ''
+ reading_token = False
+
+ 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(string) > 0:
+ tokens.append(token)
+ return tokens
+
+
+
+
+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
+
+
+
+
+
+
+try:
+ sys.stderr.write(g_program_name+", version "+__version__+", "+__date__+"\n")
+ if sys.version < '2.6':
+ raise Exception('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 = "TINKER_FORCE_FIELD"
+ type_subset = Set([])
+ filename_in = ""
+ file_in = sys.stdin
+ dihedral_style_name = "fourier"
+ special_bonds_command = "special_bonds lj/coul 0.0 0.0 0.5"
+ mixing_style = "geometric"
+ contains_united_atoms = False
+
+ 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 Exception('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 Exception('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 Exception('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] == '-dihedral-style':
+ if i+1 >= len(argv):
+ raise Exception('Error: '+argv[i]+' flag should be followed by either \"opls\" or \"fourier\"\n')
+ dihedral_style_name = argv[i+1]
+ if dihedral_style_name not in ('fourier','opls'):
+ raise Exception('Error: '+argv[i]+' '+dihedral_style_name+' not supported.\n')
+ del argv[i:i+2]
+
+
+ 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')
+ 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] in ('-help','--help','-?','--?'):
+ sys.stderr.write(doc_msg)
+ sys.exit(0)
+ del argv[i:i+1]
+
+ else:
+ i += 1
+
+ if len(argv) != 1:
+ raise Exception('Error: Unrecongized arguments: ' +' '.join(argv[1:]) +
+ '\n\n'+ doc_msg)
+
+
+ #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
+ atom2vdw_e = OrderedDict() # lookup Lennard-Jones "epsilon" parameter
+ atom2vdw_s = OrderedDict() # lookup Lennard-Jones "sigma" parameter
+ atom2descr = OrderedDict()
+ atom2ffid = OrderedDict() # lookup force-field-ID from atom type
+ # force-field-ID is an id number/string used to assign
+ # bonds, angles, dihedrals, and impropers.
+
+ bonds_by_type = OrderedDict() # lookup bond parameters by force-field-ID
+ angles_by_type = OrderedDict() # lookup angle parameters by force-field-ID
+ dihedrals_by_type = OrderedDict() # lookup dihedral parameters by force-field-ID
+ impropers_by_type = OrderedDict() # lookup improper parameters by force-field-ID
+ lines_ureybrad = []
+ lines_biotype = []
+
+
+ for iline in range(0, len(lines)):
+ line = lines[iline]
+ tokens = SplitQuotedString(line.strip(),
+ comment_char='#')
+
+ if (len(tokens)>1) and (tokens[0] == 'atom'):
+ tokens = map(RemoveOuterQuotes,
+ SplitQuotedString(line.strip(),
+ comment_char=''))
+ if (len(tokens) > 6):
+ if ((len(type_subset) == 0) or (tokens[1] in type_subset)):
+ atom2ffid[tokens[1]] = tokens[2]
+ #atom2mass[tokens[1]] = float(tokens[6])
+ #Some atoms in oplsaa.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.
+ atom2mass[tokens[1]] = max(float(tokens[6]), 1e-30)
+ atom2descr[tokens[1]] = tokens[4]
+ if tokens[4].find('(UA)') != -1:
+ contains_united_atoms = True
+ else:
+ raise Exception('Error: Invalid atom line:\n'+line)
+ elif (len(tokens) > 2) and (tokens[0] == 'charge'):
+ if ((len(type_subset) == 0) or (tokens[1] in type_subset)):
+ atom2charge[tokens[1]] = float(tokens[2])
+ elif (len(tokens) > 3) and (tokens[0] == 'vdw'):
+ if ((len(type_subset) == 0) or (tokens[1] in type_subset)):
+ atom2vdw_e[tokens[1]] = float(tokens[3]) # "epsilon"
+ atom2vdw_s[tokens[1]] = float(tokens[2]) # "sigma"
+ 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)
+ 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)
+ elif (len(tokens) > 11) and (tokens[0] == 'torsion'):
+ if dihedral_style_name == 'fourier':
+ # http://lammps.sandia.gov/doc/dihedral_fourier.html
+ m = (len(tokens) - 5) / 3
+ K = [0.0 for i in range(0,m)]
+ n = [0.0 for i in range(0,m)]
+ d = [0.0 for i in range(0,m)]
+ for i in range(0,m):
+ 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)
+ elif dihedral_style_name == 'opls':
+ # http://lammps.sandia.gov/doc/dihedral_opls.html
+ K1 = float(tokens[5])
+ K2 = float(tokens[8])
+ K3 = float(tokens[11])
+ K4 = 0.0
+ if len(tokens) > 14:
+ K4 = float(tokens[14])
+ if ((float(tokens[6]) != 0.0) or (float(tokens[7]) != 1.0) or
+ (float(tokens[9]) not in (180.0,-180.0)) or (float(tokens[10]) != 2.0) or
+ (float(tokens[12]) != 0.0) or (float(tokens[13]) != 3.0) or
+ ((K4 != 0.0) and
+ ((len(tokens) <= 16) or
+ (float(tokens[15]) not in (180.0,-180.0)) or
+ (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)
+ else:
+ assert(False)
+
+ elif (len(tokens) > 7) and (tokens[0] == 'imptors'):
+ 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)
+ 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.
+ lines_biotype.append(line.rstrip())
+ elif ((len(tokens) > 0) and (tokens[0] == 'ureybrad')):
+ # 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.
+ lines_ureybrad.append(line.rstrip())
+ elif ((len(tokens) > 1) and (tokens[0] == 'radiusrule')):
+ if tokens[1] == 'GEOMETRIC':
+ mixing_style = 'geometric'
+ elif tokens[1] == 'ARITHMETIC':
+ mixing_style = 'arithmetic'
+ else:
+ raise Exception("Error: Unrecognized mixing style: "+tokens[1]+", found here:\n" +
+ line)
+ elif ((len(tokens) > 1) and (tokens[0] == 'epsilonrule')):
+ if tokens[1] != 'GEOMETRIC':
+ raise Exception("Error: As of 2016-9-21, LAMMPS only supports GEOMETRIC mixing of energies\n" +
+ " This force field simply cannot be used with LAMMPS in a general way.\n" +
+ " One way around this is to manually change the \"epsilonrule\" back to\n" +
+ " GEOMETRIC, and limit the number of atom types considered by this\n" +
+ " program by using the -atoms \"LIST OF ATOMS\" argument,\n" +
+ " to only include the atoms you care about, and then explicitly\n" +
+ " define pair_coeffs for all possible pairs of these atom types.\n" +
+ " If this is a popular force-field, then lobby the LAMMPS developers\n" +
+ " to consider alternate mixing rules.\n\n" +
+ "The offending line from the file is line number "+str(iline)+":\n" +
+ line+"\n")
+
+except Exception as err:
+ sys.stderr.write('\n\n'+str(err)+'\n')
+ sys.exit(1)
+
+
+
+
+
+
+
+
+#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:
+ system_is_charged = True
+
+if system_is_charged:
+ pair_style_name = "lj/cut/coul/long"
+ pair_style_params = "10.0 10.0"
+ kspace_style = " kspace_style pppm 0.0001\n"
+else:
+ pair_style_name = "lj/cut"
+ pair_style_params = "10.0"
+ kspace_style = ""
+
+pair_style_command = " pair_style hybrid "+pair_style_name+" "+pair_style_params+"\n"
+
+bond_style_name = "harmonic"
+angle_style_name = "harmonic"
+improper_style_name = "harmonic"
+
+
+
+
+
+
+
+sys.stdout.write("# This file was generated automatically using:\n")
+sys.stdout.write("# "+g_program_name+" "+" ".join(sys.argv[1:])+"\n")
+if contains_united_atoms:
+ sys.stdout.write("#\n"
+ "# WARNING: Many of these atoms are probably UNITED-ATOM (UA) atoms.\n"
+ "# The hydrogen atoms have been absorbed into the heavy atoms, and the\n"
+ "# force-field modified accordingly. Do not mix with ordinary atoms.\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")
+if len(lines_ureybrad) > 0:
+ sys.stdout.write("#\n"
+ "# WARNING: All Urey-Bradley interactions have been IGNORED including:\n")
+ sys.stdout.write("# ffid1 ffid2 ffid3 K r0\n# ")
+ sys.stdout.write("\n# ".join(lines_ureybrad))
+ sys.stdout.write("\n\n")
+sys.stdout.write("\n\n")
+sys.stdout.write(ffname+" {\n\n")
+
+
+sys.stdout.write(" write_once(\"In Charges\") {\n")
+for atype in atom2mass:
+ assert(atype in atom2descr)
+ sys.stdout.write(" set type @atom:" + atype + " charge " + str(atom2charge[atype]) +
+ " # \"" + atom2descr[atype] + "\"\n")
+sys.stdout.write(" } #(end of atom partial charges)\n\n\n")
+
+
+sys.stdout.write(" write_once(\"Data Masses\") {\n")
+for atype in atom2mass:
+ sys.stdout.write(" @atom:" + atype + " " + str(atom2mass[atype]) + "\n")
+sys.stdout.write(" } #(end of atom masses)\n\n\n")
+
+
+sys.stdout.write(" write_once(\"In Settings\") {\n")
+for atype in atom2vdw_e:
+ assert(atype in atom2vdw_s)
+ assert(atype in atom2ffid)
+
+ sys.stdout.write(" pair_coeff " +
+ "@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 +
+ " " + str(atom2vdw_e[atype]) +
+ " " + str(atom2vdw_s[atype]) + "\n")
+sys.stdout.write(" } #(end of pair_coeffs)\n\n\n")
+
+
+
+sys.stdout.write(" # ------- force-field-IDs for bonded interaction lookup -------\n")
+sys.stdout.write(" # (First append the \"force-field-ID\" to the atom type name.\n")
+sys.stdout.write(" # Later use these expanded names for force-field lookup.)\n")
+for atype in atom2ffid:
+ ffid = atype + "_ffid" + atom2ffid[atype]
+ sys.stdout.write(" replace{ @atom:" + atype +
+ " @atom:"+atype+"_b"+atom2ffid[atype]+"_a"+atom2ffid[atype]+"_d"+atom2ffid[atype]+"_i"+atom2ffid[atype]+" }\n")
+sys.stdout.write(" #(end of force-field-IDs)\n\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"
+ (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(" } #(end of bond_coeffs)\n\n")
+
+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 = "@atom:*_b"+btype[0]+"_a*_d*_i*" if btype[0] != "0" else "@atom:*"
+ ffid2 = "@atom:*_b"+btype[1]+"_a*_d*_i*" if btype[1] != "0" else "@atom:*"
+ sys.stdout.write(" " + ffid1 + " " + ffid2 + "\n")
+sys.stdout.write(" } #(end of bonds by type)\n\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"
+ (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(" } #(end of angle_coeffs)\n\n")
+
+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 = "@atom:*_b*_a"+atype[0]+"_d*_i*" if atype[0] != "0" else "@atom:*"
+ ffid2 = "@atom:*_b*_a"+atype[1]+"_d*_i*" if atype[1] != "0" else "@atom:*"
+ ffid3 = "@atom:*_b*_a"+atype[2]+"_d*_i*" if atype[2] != "0" else "@atom:*"
+ sys.stdout.write(" " + ffid1 + " " + ffid2 + " " + ffid3 + "\n")
+sys.stdout.write(" } #(end of angles by type)\n\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"
+ sys.stdout.write(" dihedral_coeff @dihedral:"+
+ ffid1 + "-" + ffid2 + "-" + ffid3 + "-" + ffid4 + " " +
+ dihedral_style_name +" ")
+ if dihedral_style_name == 'fourier':
+ # http://lammps.sandia.gov/doc/dihedral_fourier.html
+ (K,n,d) = dihedrals_by_type[dtype]
+ m = len(K)
+ assert((m == len(n)) and (m == len(d)))
+ sys.stdout.write(str(m))
+ for i in range(0,m):
+ sys.stdout.write(" " + str(K[i]) + " " + str(n[i]) + " " + str(d[i]))
+ sys.stdout.write("\n")
+ elif dihedral_style_name == 'opls':
+ # http://lammps.sandia.gov/doc/dihedral_opls.html
+ (K1,K2,K3,K4) = dihedrals_by_type[dtype]
+ sys.stdout.write(str(K1) +" "+ str(K2) +" "+ str(K3) +" "+ str(K4)+"\n")
+ else:
+ assert(False)
+sys.stdout.write(" } #(end of dihedral_coeffs)\n\n")
+
+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 = "@atom:*_b*_a*_d"+dtype[0]+"_i*" if dtype[0] != "0" else "@atom:*"
+ ffid2 = "@atom:*_b*_a*_d"+dtype[1]+"_i*" if dtype[1] != "0" else "@atom:*"
+ ffid3 = "@atom:*_b*_a*_d"+dtype[2]+"_i*" if dtype[2] != "0" else "@atom:*"
+ ffid4 = "@atom:*_b*_a*_d"+dtype[3]+"_i*" if dtype[3] != "0" else "@atom:*"
+ sys.stdout.write(" "+ffid1+" "+ffid2+" "+ffid3+" "+ffid4+"\n")
+sys.stdout.write(" } #(end of dihedrals by type)\n\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"
+ (k,angle0) = impropers_by_type[itype]
+ sys.stdout.write(" improper_coeff @improper:"+
+ ffid1 + "-" + ffid2 + "-" + ffid3 + "-" + ffid4 + " " +
+ improper_style_name +" "+ str(k) +" "+ str(angle0) +"\n")
+sys.stdout.write(" } #(end of improper_coeffs)\n\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:*"
+ sys.stdout.write(" "+ffid1+" "+ffid2+" "+ffid3+" "+ffid4+"\n")
+sys.stdout.write(" } #(end of impropers by type)\n\n\n")
+
+sys.stdout.write(" # -------- (descriptive comment) --------\n")
+sys.stdout.write(" # ---- biologically relevant atom types: ----\n # ")
+sys.stdout.write("\n # ".join(lines_biotype))
+sys.stdout.write("\n # ---------- (end of comment) ----------\n")
+sys.stdout.write("\n\n")
+
+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(pair_style_command)
+sys.stdout.write(" pair_modify mix "+mixing_style+"\n")
+sys.stdout.write(" "+special_bonds_command+"\n")
+sys.stdout.write(kspace_style)
+sys.stdout.write(" } #end of init parameters\n\n")
+
+sys.stdout.write("} # "+ffname+"\n\n")
+
+
+
+
+#sys.stderr.write(" done.\n")
+
+if filename_in != "":
+ file_in.close()
+
diff --git a/tools/moltemplate/src/ttree.py b/tools/moltemplate/src/ttree.py
old mode 100755
new mode 100644
index cc4aa20115..87c385f27b
--- a/tools/moltemplate/src/ttree.py
+++ b/tools/moltemplate/src/ttree.py
@@ -1,23 +1,23 @@
#!/usr/bin/env python
# Authors: 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
# All rights reserved.
"""
-ttree Ttree is a simple program for recursively composing and generating
- large redundant text files from small template files.
+ ttree.py is a simple program for recursively generating large redundant
+ text files (such as data files read by molecular simulation programs)
+ from small (non-redundant) text files (such as molecule definitions
+ and force-field parameters).
By default, the large number of unique template variables generated
in the process are automatically substituted with integers
(or other numeric counters, all of which can be overridden),
rendered, and the rendered templates are written to a file.
- ttree was designed to be useful for generating input files for
- molecular simulation software like LAMMPS or NAMD.
-
BasicUI This section of the code contains the user interface for ttree
when run as a stand-alone program, as described above. (This
section of code contains the "if __name__ == __main__:" code block.)
@@ -57,7 +57,7 @@ except NameError:
# -- ttree_lex.py --
-# TtreeShlex is a backwards-compatible version of python's standard shlex module.
+# TtreeShlex is a backwards-compatible version of python's standard shlex module
# It has the additional member: "self.wordterminators", which overrides
# the "self.wordchars" member. This enables better handling of unicode
# characters by allowing a much larger variety of characters to appear
@@ -73,7 +73,7 @@ elif sys.version < '2.7':
'----------------- WARNING: OLD PYTHON VERSION ----------\n'
' This program is untested on your python version ('+sys.version+').\n'
' PLEASE LET ME KNOW IF THIS PROGRAM CRASHES (and upgrade python).\n'
- ' -Andrew 2014-11-28\n'
+ ' -Andrew 2016-9-21\n'
'--------------------------------------------------------\n'
'--------------------------------------------------------\n')
from ordereddict import OrderedDict
@@ -94,8 +94,8 @@ 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 = '2015-10-14'
-g_version_str = '0.81'
+g_date_str = '2016-9-21'
+g_version_str = '0.84'
@@ -117,7 +117,7 @@ class ClassReference(object):
traits (consisting of write() and new commands) from one or more
"class_parents" (also StaticObjs). A list of these parents is stored in the
"StaticObj.class_parents" attribute. In both cases (self.instance_commands
- or self.class_parents) we need to storea pointer to the StaticObj(s)
+ or self.class_parents) we need to store a pointer to the StaticObj(s)
corresponding to the instance-childen or class-parents.
(This stored in self.statobj).
However, for the purposes of debugging and interactivity, it is also
@@ -1605,8 +1605,6 @@ def DescrToCatLeafNodes(descr_str,
-
-
def DescrToVarBinding(descr_str, context_node, dbg_loc):
""" DescrToVarBinding() is identical to LookupVar(), but it has a name
that is harder to remember. See comment for LookupVar() below.
@@ -1959,6 +1957,13 @@ class StaticObj(object):
to a "TemplateLexer" object (similar to the python's built-in shlex lexer).
"""
+ # The next two variables store a stack of commands the user wants
+ # to manually add to the list of stackable instance_commands.
+ # (Allowing the users to directly manipulate the transformation stack
+ # is an experimental feature as of 2015- Most users don't need this.)
+ user_push_left_commands = []
+ user_push_right_commands = []
+
#sys.stdout.write(' -- Parse() invoked --\n')
# Keep track of the location in the users' input files where this
@@ -1983,7 +1988,7 @@ class StaticObj(object):
if ((cmd_token == 'write') or
(cmd_token == 'write_once') or
(cmd_token == 'create_var') or
- (cmd_token == 'create_vars')):
+ (cmd_token == 'replace')):
open_paren = lex.get_token()
#print('Parse(): open_paren=\"'+open_paren+'\"')
@@ -1994,7 +1999,7 @@ class StaticObj(object):
open_curly = open_paren[0]
open_paren = ''
close_paren = ''
- tmpl_filename = ''
+ tmpl_filename = ''
srcloc = lex.GetSrcLoc()
else:
tmpl_filename = lex.get_token()
@@ -2006,12 +2011,14 @@ class StaticObj(object):
open_curly = lex.get_token()
srcloc = lex.GetSrcLoc()
- if ((cmd_token == 'create_var') or
- (cmd_token == 'create_vars')):
+ if (cmd_token == 'create_var'):
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.)
+
+ if (cmd_token == 'replace'):
+ tmpl_filename = "ttree_replacements.txt"
if ((open_curly != '{') or
((open_paren == '') and (close_paren != '')) or
@@ -2032,30 +2039,34 @@ class StaticObj(object):
#sys.stdout.write('\n----------------\n')
- if cmd_token == 'write_once':
+ if (cmd_token == 'write_once' or
+ cmd_token == 'replace'):
+
# Check for a particular bug:
# Ordinary instance variables (preceded by a '$')
# should never appear in a write_once() statement.
for entry in tmpl_contents:
if (isinstance(entry, VarRef) and
(entry.prefix[0]=='$')):
- raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+ err_msg = ('Error('+g_module_name+'.StaticObj.Parse()):\n'+
' Error near '+ErrorLeader(entry.srcloc.infile,
- entry.srcloc.lineno)+'\n'
- ' Illegal variable: \"'+entry.prefix+entry.descr_str+entry.suffix+'\"\n'
- ' All variables in a \"write_once()\" statement must be statically\n'
- ' defined, and hence they must begin with a \'@\' prefix character.\n'
- ' (not a \'$\' character).\n'
- ' Suggestion: Use the \"write()\" command instead.\n')
+ entry.srcloc.lineno)+'\n'+
+ ' Illegal variable: \"'+entry.prefix+entry.descr_str+entry.suffix+'\"\n'+
+ ' All variables in a \"'+cmd_token+'\" statement must be statically\n'+
+ ' defined, and hence they must begin with a \'@\' prefix character.\n'+
+ ' (not a \'$\' character).\n')
+ if (cmd_token == 'write_once'):
+ err_msg += ' Suggestion: Use the \"write()\" command instead.\n'
+ raise InputError(err_msg)
if cmd_token == 'write':
commands = self.instance_commands
- elif cmd_token == 'write_once':
+ elif (cmd_token == 'write_once' or
+ cmd_token == 'replace'):
commands = self.commands
- elif ((cmd_token == 'create_var') or
- (cmd_token == 'create_vars')):
+ elif (cmd_token == 'create_var'):
commands = self.instance_commands
else:
assert(False)
@@ -2188,7 +2199,60 @@ class StaticObj(object):
# The "TtreeShlex" class (from which "lex" inherits) handles
# "include" statements (ie. "source" statements) automatically.
+ elif ((cmd_token == 'push') or
+ (cmd_token == 'push_left') or
+ (cmd_token == 'push_right')):
+
+ push_cmd_src_loc = lex.GetSrcLoc()
+ push_cmd_text = lex.GetParenExpr()
+ if ((len(push_cmd_text) < 2) or
+ (push_cmd_text[0] != '(') or
+ (push_cmd_text[-1] != ')')):
+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+ ' Error near '+lex.error_leader()+'\n'
+ ' Bad \"push\" command. Expected an expression in parenthesis.\n')
+ push_cmd_text = push_cmd_text[1:-1]
+
+ if (cmd_token == 'push_right'):
+ push_command = PushRightCommand(push_cmd_text,
+ push_cmd_src_loc)
+ user_push_right_commands.append(push_command)
+ else:
+ push_command = PushLeftCommand(push_cmd_text,
+ push_cmd_src_loc)
+ user_push_left_commands.append(push_command)
+ self.instance_commands.append(push_command)
+
+ elif ((cmd_token == 'pop') or
+ (cmd_token == 'pop_left') or
+ (cmd_token == 'pop_right')):
+
+ pop_cmd_text = lex.GetParenExpr()
+ pop_cmd_src_loc = lex.GetSrcLoc()
+ if (cmd_token == 'pop_right'):
+ if len(user_push_right_commands) > 0:
+ push_command = user_push_right_commands.pop()
+ else:
+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+ ' Error near '+lex.error_leader()+'\n'
+ ' Too many \"pop_right\" commands.\n')
+ pop_command = PopRightCommand(push_command,
+ pop_cmd_src_loc)
+ else:
+ if len(user_push_left_commands) > 0:
+ push_command = user_push_left_commands.pop()
+ else:
+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+ ' Error near '+lex.error_leader()+'\n'
+ ' Too many pop, (or pop_left) commands.\n')
+ pop_command = PopLeftCommand(push_command,
+ pop_cmd_src_loc)
+ self.instance_commands.append(pop_command)
+
+
+
else:
+
# Otherwise, 'cmd_token' is not a command at all.
# Instead it's the name of an object which needs to be
# defined or instantiated.
@@ -2783,7 +2847,7 @@ class StaticObj(object):
else:
#sys.stderr.write('DEBUG: Adding '+str(push_command)+' to '+
# staticobj.name+'.instance_commands_push\n')
- # CONTINUEHERE: should I make these PushRight commands and
+ # Question: Should I make these PushRight commands and
# append them in the opposite order?
# If so I also have to worry about the case above.
staticobj.instance_commands_push.append(push_mod_command)
@@ -2791,7 +2855,7 @@ class StaticObj(object):
else:
# Otherwise, the cmd_token is not any of these:
- # "write", "write_once", "create_vars"
+ # "write", "write_once", "replace", "create_vars"
# "delete", or "category".
# ... and it is ALSO not any of these:
# the name of a class (StaticObj), or
@@ -2809,6 +2873,23 @@ class StaticObj(object):
+
+ # Finally, if there are any remaining user_push_left_commands or
+ # user_push_right_commands, deal with them (by popping them).
+ for push_command in user_push_left_commands:
+ push_command = user_push_left_commands.pop()
+ pop_command = PopLeftCommand(push_command,
+ self.srcloc_end)
+ self.instance_commands.append(pop_command)
+
+ for push_command in user_push_right_commands:
+ push_command = user_push_right_commands.pop()
+ pop_command = PopRightCommand(push_command,
+ self.srcloc_end)
+ self.instance_commands.append(pop_command)
+
+
+
@staticmethod
def CleanupReadTemplate(tmpl_contents, lex):
#1) Remove any newlines at the beginning of the first text block
@@ -4019,6 +4100,7 @@ class InstanceObj(InstanceObjBasic):
+
def AssignTemplateVarPtrs(tmpl_list, context_node):
"""
Now scan through all the variables within the templates defined
@@ -4247,7 +4329,7 @@ def AutoAssignVals(cat_node,
reserved_values = None,
ignore_prior_values = False):
"""
- This function automatically assigns all the variables
+ This function automatically assigns values to all the variables
belonging to all the categories in cat_node.categories.
Each category has its own internal counter. For every variable in that
category, query the counter (which usually returns an integer),
@@ -4314,7 +4396,8 @@ def AutoAssignVals(cat_node,
else:
- if (not var_binding.nptr.leaf_node.IsDeleted()):
+ if ((not var_binding.nptr.leaf_node.IsDeleted()) and
+ (len(var_binding.refs) > 0)):
# For each (regular) variable, query this category's counter
# (convert it to a string), and see if it is already in use
@@ -4416,8 +4499,162 @@ def Render(tmpl_list, substitute_vars=True):
return ''.join(out_str_list)
+def IgnoreThis(a):
+ pass
+
+
+
+
+def FindReplacementVarPairs(context_node,
+ replace_var_pairs):
+ #search_instance_commands = False):
+
+ #####################
+ #if search_instance_commands:
+ # assert(isinstance(context_node, StaticObj))
+ # commands = context_node.instance_commands
+ #else:
+ # # Note: Leaf nodes contain no commands, so skip them
+ # if (not hasattr(context_node, 'commands')):
+ # return
+ # # Otherwise process their commands
+ # commands = context_node.commands
+ #####################
+
+ commands = context_node.commands
+
+ for command in commands:
+
+ if (isinstance(command, WriteFileCommand) and
+ command.filename == 'ttree_replacements.txt'):
+ tmpl_list = command.tmpl_list
+ var_alias = None
+ for entry in tmpl_list:
+ # Each successive pair of variables indicates a
+ # variable you wish to replace.
+ # (Any ordinary text in between variable names is ignored.)
+ if isinstance(entry, VarRef):
+ if var_alias == None:
+ var_alias = (entry.nptr.cat_name,
+ entry.nptr.cat_node,
+ entry.nptr.leaf_node)
+ else:
+ var_replace = (entry.nptr.cat_name,
+ entry.nptr.cat_node,
+ entry.nptr.leaf_node)
+
+ replace_var_pairs[var_alias] = var_replace
+ var_alias = None
+
+ # Recursively invoke AssignVarPtrs() on all (non-leaf) child nodes:
+ for child in context_node.children.values():
+ FindReplacementVarPairs(child,
+ replace_var_pairs)
+ #search_instance_commands)
+
+
+
+
+
+def ReplaceVars(context_node,
+ replace_var_pairs,
+ search_instance_commands = False):
+
+ if len(replace_var_pairs) == 0:
+ return
+
+ #sys.stdout.write('AssignVarPtrs() invoked on node: \"'+NodeToStr(context_node)+'\"\n')
+
+ if search_instance_commands:
+ assert(isinstance(context_node, StaticObj))
+ commands = context_node.instance_commands
+ else:
+ # Note: Leaf nodes contain no commands, so skip them
+ if (not hasattr(context_node, 'commands')):
+ return
+ # Otherwise process their commands
+ commands = context_node.commands
+
+
+ if len(replace_var_pairs) > 0:
+ for command in commands:
+ if isinstance(command, WriteFileCommand):
+ ReplaceVarsInTmpl(command.tmpl_list,
+ replace_var_pairs)
+
+ # Recursively invoke ReplaceVars() on all (non-leaf) child nodes:
+ for child in context_node.children.values():
+ ReplaceVars(child,
+ replace_var_pairs,
+ search_instance_commands)
+
+
+
+def ReplaceVarsInTmpl(tmpl_list, replace_var_pairs):
+ """ replace any references to specific variables with other variables """
+
+ if len(replace_var_pairs) == 0:
+ return
+
+ i = 0
+ while i < len(tmpl_list):
+ entry = tmpl_list[i]
+ if isinstance(entry, VarRef):
+ var_ref = entry
+ #full_name = var_bindings[var_ref.nptr.leaf_node].full_name
+ if (var_ref.nptr.cat_name,
+ var_ref.nptr.cat_node,
+ var_ref.nptr.leaf_node) in replace_var_pairs:
+ # optional: (since we will eventually delete the variable)
+ # delete the reference to this variable from "bindings"
+
+ nptr_old = var_ref.nptr
+
+ # swap the old variable with the new one
+ (nptr_new_cat_name, nptr_new_cat_node, nptr_new_leaf_node) = \
+ replace_var_pairs[(nptr_old.cat_name,
+ nptr_old.cat_node,
+ nptr_old.leaf_node)]
+
+ var_bindings = var_ref.nptr.cat_node.categories[nptr_old.cat_name].bindings
+
+ assert(nptr_new_leaf_node in var_bindings)
+
+ # Copy the things we need from the old variable.
+ # References to the old variable should be added to the new one
+ # (since they are the same variable)
+ #for ref in var_bindings[nptr_old.leaf_node].refs:
+ # ref.nptr.cat_name = nptr_new_cat_name
+ # ref.nptr.cat_node = nptr_new_cat_node
+ # ref.nptr.leaf_node = nptr_new_leaf_node
+ if nptr_old.leaf_node in var_bindings:
+ var_bindings[nptr_new_leaf_node].refs += var_bindings[nptr_old.leaf_node].refs
+ del var_bindings[nptr_old.leaf_node]
+
+ var_ref.nptr.cat_name = nptr_new_cat_name
+ var_ref.nptr.cat_node = nptr_new_cat_node
+ var_ref.nptr.leaf_node = nptr_new_leaf_node # <-- this will...
+ # ... update all places where that nptr is used, including
+ # all of the varrefs from the old variable. In other words,
+ # there is no need to manually update the leaf_nodes in
+ # the var_bindings[nptr_new_leaf_node].refs
+ # (It's better to do it this way instead.)
+
+ #var_ref.prefix = (...no need to modify)
+ #var_ref.suffix = (...no need to modify)
+
+ var_ref.descr_str = \
+ CanonicalDescrStr(var_ref.nptr.cat_name,
+ var_ref.nptr.cat_node,
+ var_ref.nptr.leaf_node,
+ var_ref.srcloc)
+
+ var_bindings[nptr_new_leaf_node].full_name = var_ref.prefix[0] + var_ref.descr_str
+
+ i += 1
+
@@ -4425,7 +4662,7 @@ def MergeWriteCommands(command_list):
""" Write commands are typically to the same file.
We can improve performance by appending all of
commands that write to the same file together before
- carrying out the write commands.
+ carrying out the write operation.
"""
file_templates = defaultdict(list)
@@ -4528,6 +4765,9 @@ def WriteVarBindingsFile(node):
if nd.IsDeleted():
continue # In that case, skip this variable
+ if len(var_binding.refs) == 0: #check2016-6-07
+ continue
+
#if type(node) is type(nd):
if ((isinstance(node, InstanceObjBasic) and isinstance(nd, InstanceObjBasic))
or
@@ -4551,9 +4791,12 @@ def WriteVarBindingsFile(node):
+
+
+
def CustomizeBindings(bindings,
- g_objectdefs,
- g_objects):
+ objectdefs,
+ objects):
var_assignments = set()
@@ -4567,11 +4810,12 @@ def CustomizeBindings(bindings,
if prefix == '@':
var_binding = LookupVar(var_descr_str,
- g_objectdefs,
+ objectdefs,
dbg_loc)
+
elif prefix == '$':
var_binding = LookupVar(var_descr_str,
- g_objects,
+ objects,
dbg_loc)
else:
# If the user neglected a prefix, this should have generated
@@ -4589,6 +4833,47 @@ def CustomizeBindings(bindings,
+def ReplaceVarsInCustomBindings(bindings,
+ objectdefs,
+ objects,
+ replace_var_pairs):
+
+ if len(replace_var_pairs) == 0:
+ return
+
+ list_of_pairs = bindings.items()
+
+ for name,vlpair in list_of_pairs:
+
+ prefix = name[0]
+ var_descr_str = name[1:]
+
+ value = vlpair.val
+ dbg_loc = vlpair.loc
+
+ if prefix == '@':
+ # At this point, we have probably already binding associated
+ # with any replaced variables. Instead lookup the nodes directly:
+
+ cat_name, cat_node, leaf_node = DescrToCatLeafNodes(var_descr_str,
+ objectdefs,
+ dbg_loc)
+ # If this triplet corresponds to a variable we want to replace
+ # then lookup the corrected triplet
+ if (cat_name, cat_node, leaf_node) in replace_var_pairs:
+ (new_cat_name,
+ new_cat_node,
+ new_leaf_node) = replace_var_pairs[(cat_name,
+ cat_node,
+ leaf_node)]
+
+ # now reconstruct the string representing that variable
+ new_name = prefix + CanonicalDescrStr(new_cat_name,
+ new_cat_node,
+ new_leaf_node)
+ bindings[new_name] = bindings[name]
+ del bindings[name]
+
##############################################################
##################### BasicUI functions #####################
@@ -4919,10 +5204,23 @@ def BasicUI(settings,
# and replace the (static) variable references to pointers
# to nodes in the StaticObj tree:
sys.stderr.write(' done\nlooking up @variables...')
- # Here we assign pointers for variables in "write_once(){text}" templates:
+
+ # Step 3a)
+ # Here we assign pointers for @variables in "write_once(){text}" templates:
AssignStaticVarPtrs(static_tree_root, search_instance_commands=False)
- # Here we assign pointers for variables in "write(){text}" templates:
+
+ # Step 3b) Replace any @variables with their equivalents (if applicable)
+ replace_var_pairs = {}
+ FindReplacementVarPairs(static_tree_root, replace_var_pairs)
+ ReplaceVars(static_tree_root, replace_var_pairs,
+ search_instance_commands=False)
+
+ # Step 3c)
+ # Here we assign pointers for @variables in "write(){text}" templates:
AssignStaticVarPtrs(static_tree_root, search_instance_commands=True)
+ ReplaceVars(static_tree_root, replace_var_pairs,
+ search_instance_commands=True)
+
sys.stderr.write(' done\nconstructing the tree of class definitions...')
sys.stderr.write(' done\n\nclass_def_tree = ' + str(static_tree_root) + '\n\n')
#gc.collect()
@@ -4952,7 +5250,11 @@ def BasicUI(settings,
#sys.stderr.write('instance_commands = '+str(instance_commands)+'\n')
- # Step 6: We are about to assign numbers to the variables.
+ # Step 6: Replace any $variables with their equivalents (if applicable)
+ ReplaceVars(instance_tree_root, replace_var_pairs)
+
+
+ # Step 7: We are about to assign numbers to the variables.
# We need to decide the order in which to assign them.
# By default static variables (@) are assigned in the order
# they appear in the file.
@@ -4963,10 +5265,15 @@ def BasicUI(settings,
AssignVarOrderByCommand(instance_commands, '$')
- # Step 7: Assign the variables.
+ # Step 8: Assign the variables.
# (If the user requested any customized variable bindings,
# load those now.)
if len(settings.user_bindings_x) > 0:
+ if len(replace_var_pairs) > 0:
+ ReplaceVarsInCustomBindings(settings.user_bindings_x,
+ static_tree_root,
+ instance_tree_root,
+ replace_var_pairs)
reserved_values = CustomizeBindings(settings.user_bindings_x,
static_tree_root,
instance_tree_root)
@@ -4983,6 +5290,11 @@ def BasicUI(settings,
reserved_values)
if len(settings.user_bindings) > 0:
+ if len(replace_var_pairs) > 0:
+ ReplaceVarsInCustomBindings(settings.user_bindings,
+ static_tree_root,
+ instance_tree_root,
+ replace_var_pairs)
CustomizeBindings(settings.user_bindings,
static_tree_root,
instance_tree_root)
diff --git a/tools/moltemplate/src/ttree_lex.py b/tools/moltemplate/src/ttree_lex.py
old mode 100755
new mode 100644
index 1e77c074bc..a8bb10a73c
--- a/tools/moltemplate/src/ttree_lex.py
+++ b/tools/moltemplate/src/ttree_lex.py
@@ -926,7 +926,7 @@ class OSrcLoc(object):
self.infile = infile
self.lineno = lineno
OSrcLoc.count += 1
- self.order = OSrcLoc.count
+ self.order = OSrcLoc.count # keep track of how many times it was called
def __lt__(self, x):
return self.order < x.order
@@ -996,7 +996,7 @@ class VarRef(object):
class VarNPtr(object):
"""
- Every time a variable appears in a template, it has has a "descritpor".
+ Every time a variable appears in a template, it has has a "descriptor".
For example, consider the variable
"$atom:CA"
This is a string which encodes 3 pieces of information.
@@ -1009,7 +1009,6 @@ class VarNPtr(object):
is relevant everywhere, and is not molecule or class
specific. All variables have a category node, which
is often not explicitly defined to by the user.
- It must be inferred/determined.)
(Category node = the root "/", in the example above.)
3) the leaf node: This is a node whose ".name" member matches the name
of a variable. This node is created for this purpose
@@ -1554,7 +1553,7 @@ class TemplateLexer(TtreeShlex):
#sys.stderr.write('-----------------------------------\n')
#
# Here is the result:
- self.wordterminators = '(),={|}' + \
+ self.wordterminators = '(){|}' + \
self.whitespace + \
self.quotes + \
self.escape + \
@@ -1564,6 +1563,11 @@ class TemplateLexer(TtreeShlex):
# self.quotes = '\'"'
# self.escape = '\\'
# self.commenters = '#'
+ # Note: I do not terminate on these characters: +-=*'"`
+ # because they appear in the names of atom types in many force-fields.
+ # Also * characters are needed for variables containing wildcards
+ # in the name (which will be dealt with later).
+
self.source_triggers=set(['include','import'])
self.source_triggers_x=set(['import'])
@@ -2022,6 +2026,8 @@ class TemplateLexer(TtreeShlex):
provided. By default it is empty.
"""
+
+ src_loc_begin = SrcLoc(self.infile, self.lineno)
orig_wordterm = self.wordterminators
self.wordterminators = self.wordterminators.replace(left_paren,'').replace(right_paren,'')
@@ -2043,13 +2049,19 @@ class TemplateLexer(TtreeShlex):
token = self.get_token()
if ((type(token) is not str) or
(token == '')):
- raise InputError('Error near or before '+self.error_leader()+'\n'
- 'Invalid expression: \"'+expr_str+'\"')
+ raise InputError('Error somewhere between '+
+ self.error_leader(src_loc_begin.infile,
+ src_loc_begin.lineno)
+ + 'and ' + self.error_leader()+'\n'
+ 'Invalid expression: \"'+expr_str[0:760]+'\"')
expr_str += token
paren_depth = expr_str.count(left_paren) - expr_str.count(right_paren)
if (paren_depth != 0):
- raise InputError('Error near or before '+self.error_leader()+'\n'
- 'Invalid expression: \"'+expr_str+'\"')
+ raise InputError('Error somewhere between '+
+ self.error_leader(src_loc_begin.infile,
+ src_loc_begin.lineno)
+ + 'and ' + self.error_leader()+'\n'
+ 'Invalid expression: \"'+expr_str[0:760]+'\"')
self.wordterminators = orig_wordterm
return expr_str
diff --git a/tools/moltemplate/src/ttree_render.py b/tools/moltemplate/src/ttree_render.py
old mode 100755
new mode 100644
--
GitLab