diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index dd17eba2654406ebee2345d5ecbdc14ab9f3ee4c..6582d24455b568c57a807efb5bc1a7893ddcc76f 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ <!-- HTML_ONLY --> <HEAD> <TITLE>LAMMPS Users Manual</TITLE> -<META NAME="docnumber" CONTENT="17 Mar 2017 version"> +<META NAME="docnumber" CONTENT="24 Mar 2017 version"> <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories"> <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License."> </HEAD> @@ -21,7 +21,7 @@ <H1></H1> LAMMPS Documentation :c,h3 -17 Mar 2017 version :c,h4 +24 Mar 2017 version :c,h4 Version info: :h4 diff --git a/doc/src/pair_charmm.txt b/doc/src/pair_charmm.txt index dbaff7d13dc5c3dcc2ef83302446d2c4362cd08b..a3c93c7589889bc6b5fc92cd8f38d586004bcb87 100644 --- a/doc/src/pair_charmm.txt +++ b/doc/src/pair_charmm.txt @@ -82,13 +82,13 @@ others). See "(MacKerell)"_#pair-MacKerell for a description of the CHARMM force field. The styles with {charmm} (not {charmmfsw} or {charmmfsh}) in their -name are the older, original LAMMPS implemetations. They compute the +name are the older, original LAMMPS implementations. They compute the LJ and Coulombic interactions with an energy switching function (esw, -a cubic polynomial), which ramps the energy smoothly to zero between -the inner and outer cutoff. This can cause irregularities in -pair-wise forces (due to the discontinuous 2nd derivative of energy at -the boundaries of the switching region), which in some cases can -result in substantial artifacts in an MD simulation. +a cubic polynomial, shown in the formula below), which ramps the +energy smoothly to zero between the inner and outer cutoff. This can +cause irregularities in pair-wise forces (due to the discontinuous 2nd +derivative of energy at the boundaries of the switching region), which +in some cases can result in detectable artifacts in an MD simulation. The newer styles with {charmmfsw} or {charmmfsh} in their name replace the energy switching with force switching (fsw) and force shifting @@ -107,8 +107,10 @@ The general CHARMM formulas are as follows :c,image(Eqs/pair_charmm.jpg) -where the specific form of the switching or shifting function S(r) is -given in the "(Steinbach)"_#Steinbach paper. +where S(r) is the energy switching function mentioned above for the +{charmm} styles. See the "(Steinbach)"_#Steinbach paper for the +functional forms of the force switching and force shifting functions +used in the {charmmfsw} and {charmmfsh} styles. When using the {lj/charmm/coul/charmm styles}, both the LJ and Coulombic terms require an inner and outer cutoff. They can be the @@ -253,6 +255,6 @@ the MOLECULE and KSPACE packages are installed by default. [(MacKerell)] MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field, Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998). -:link(Stenibach) +:link(Steinbach) [(Steinbach)] Steinbach, Brooks, J Comput Chem, 15, 667 (1994). diff --git a/src/version.h b/src/version.h index d68cb2f09b44ea6bbc817e1b6064cf79519f27cc..a88a6d5e140d929a0d11a2d539fb9667c4ce63b6 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "17 Mar 2017" +#define LAMMPS_VERSION "24 Mar 2017"