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24Mar17 patch sync with SVN

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Steve Plimpton
2017-03-24 15:17:51 -06:00
parent 394e9b42b0
commit 3dfe4505dd
3 changed files with 14 additions and 12 deletions
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4
doc/src/Manual.txt
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@ -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

20
doc/src/pair_charmm.txt
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@ -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).

2
src/version.h
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@ -1 +1 @@
#define LAMMPS_VERSION "17 Mar 2017"
#define LAMMPS_VERSION "24 Mar 2017"