diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index dd17eba265..6582d24455 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@

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 dbaff7d13d..a3c93c7589 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 d68cb2f09b..a88a6d5e14 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "17 Mar 2017" +#define LAMMPS_VERSION "24 Mar 2017"