From 3dfe4505ddcb632e6b80ff9464d603f76bc1ddf7 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 24 Mar 2017 15:17:51 -0600
Subject: [PATCH] 24Mar17 patch sync with SVN
---
doc/src/Manual.txt | 4 ++--
doc/src/pair_charmm.txt | 20 +++++++++++---------
src/version.h | 2 +-
3 files changed, 14 insertions(+), 12 deletions(-)
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 @@
<!-- 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 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"
--
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