From 21fe3ece38725d6e45a2fa6db8614cec23b63ca2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 23 Jul 2013 15:21:46 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10293
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_tune_kspace.html |  6 +++--
 doc/fix_tune_kspace.txt  |  4 ++-
 doc/kspace_style.html    |  4 +--
 doc/kspace_style.txt     |  2 +-
 doc/pair_coul.html       | 53 +++++++++++++++++++++++++++++++++++++---
 doc/pair_coul.txt        | 49 ++++++++++++++++++++++++++++++++++---
 6 files changed, 104 insertions(+), 14 deletions(-)

diff --git a/doc/fix_tune_kspace.html b/doc/fix_tune_kspace.html
index 91fa49b6de..2b21e12afd 100644
--- a/doc/fix_tune_kspace.html
+++ b/doc/fix_tune_kspace.html
@@ -97,8 +97,10 @@ called.  Reneighboring is required.
 <P><A HREF = "kspace_style.html">kspace_style</A>, <A HREF = "boundary.html">boundary</A>
 <A HREF = "kspace_modify.html">kspace_modify</A>, <A HREF = "pair_lj.html">pair_style
 lj/cut/coul/long</A>, <A HREF = "pair_charmm.html">pair_style
-lj/charmm/coul/long</A>, <A HREF = "pair_lj_coul.html">pair_style
-lj/coul</A>, <A HREF = "pair_buck.html">pair_style buck/coul/long</A>
+lj/charmm/coul/long</A>, <A HREF = "pair_lj_long.html">pair_style
+lj/long</A>, <A HREF = "pair_lj_long.html">pair_style
+lj/long/coul/long</A>,
+<A HREF = "pair_buck.html">pair_style buck/coul/long</A>
 </P>
 <P><B>Default:</B>
 </P>
diff --git a/doc/fix_tune_kspace.txt b/doc/fix_tune_kspace.txt
index 61b56d70ce..8159e1f5bb 100644
--- a/doc/fix_tune_kspace.txt
+++ b/doc/fix_tune_kspace.txt
@@ -92,7 +92,9 @@ called.  Reneighboring is required.
 "kspace_modify"_kspace_modify.html, "pair_style
 lj/cut/coul/long"_pair_lj.html, "pair_style
 lj/charmm/coul/long"_pair_charmm.html, "pair_style
-lj/coul"_pair_lj_coul.html, "pair_style buck/coul/long"_pair_buck.html
+lj/long"_pair_lj_long.html, "pair_style
+lj/long/coul/long"_pair_lj_long.html,
+"pair_style buck/coul/long"_pair_buck.html
 
 [Default:]
 
diff --git a/doc/kspace_style.html b/doc/kspace_style.html
index d7f7874b0f..1bb8df8aa4 100644
--- a/doc/kspace_style.html
+++ b/doc/kspace_style.html
@@ -307,8 +307,8 @@ non-periodic.
 </P>
 <P><A HREF = "kspace_modify.html">kspace_modify</A>, <A HREF = "pair_lj.html">pair_style
 lj/cut/coul/long</A>, <A HREF = "pair_charmm.html">pair_style
-lj/charmm/coul/long</A>, <A HREF = "pair_lj_coul.html">pair_style
-lj/coul</A>, <A HREF = "pair_buck.html">pair_style buck/coul/long</A>
+lj/charmm/coul/long</A>, <A HREF = "pair_lj_long.html">pair_style
+lj/long/coul/long</A>, <A HREF = "pair_buck.html">pair_style buck/coul/long</A>
 </P>
 <P><B>Default:</B>
 </P>
diff --git a/doc/kspace_style.txt b/doc/kspace_style.txt
index a8021a7a55..235b3ce03a 100644
--- a/doc/kspace_style.txt
+++ b/doc/kspace_style.txt
@@ -301,7 +301,7 @@ non-periodic.
 "kspace_modify"_kspace_modify.html, "pair_style
 lj/cut/coul/long"_pair_lj.html, "pair_style
 lj/charmm/coul/long"_pair_charmm.html, "pair_style
-lj/coul"_pair_lj_coul.html, "pair_style buck/coul/long"_pair_buck.html
+lj/long/coul/long"_pair_lj_long.html, "pair_style buck/coul/long"_pair_buck.html
 
 [Default:]
 
diff --git a/doc/pair_coul.html b/doc/pair_coul.html
index 188c9e98c3..fb0afa5c3c 100644
--- a/doc/pair_coul.html
+++ b/doc/pair_coul.html
@@ -35,6 +35,14 @@
 </H3>
 <H3>pair_style coul/wolf/omp command 
 </H3>
+<H3>pair_style tip4p/cut command 
+</H3>
+<H3>pair_style tip4p/long command 
+</H3>
+<H3>pair_style tip4p/cut/omp command 
+</H3>
+<H3>pair_style tip4p/long/omp command 
+</H3>
 <P><B>Syntax:</B>
 </P>
 <PRE>pair_style coul/cut cutoff
@@ -42,7 +50,9 @@ pair_style coul/debye kappa cutoff
 pair_style coul/dsf alpha cutoff
 pair_style coul/long cutoff
 pair_style coul/long/gpu cutoff 
-pair_style coul/wolf alpha cutoff 
+pair_style coul/wolf alpha cutoff
+pair_style tip4p/cut otype htype btype atype qdist cutoff
+pair_style tip4p/long otype htype btype atype qdist cutoff 
 </PRE>
 <UL><LI>cutoff = global cutoff for Coulombic interactions
 <LI>kappa = Debye length (inverse distance units) 
@@ -70,6 +80,12 @@ pair_coeff * *
 <PRE>pair_style coul/wolf 0.2 9.0
 pair_coeff * * 
 </PRE>
+<PRE>pair_style tip4p/cut 1 2 7 8 0.15 12.0
+pair_coeff * * 
+</PRE>
+<PRE>pair_style tip4p/long 1 2 7 8 0.15 10.0
+pair_coeff * * 
+</PRE>
 <P><B>Description:</B>
 </P>
 <P>The <I>coul/cut</I> style computes the standard Coulombic interaction
@@ -127,6 +143,33 @@ option.  The Coulombic cutoff specified for this style means that
 pairwise interactions within this distance are computed directly;
 interactions outside that distance are computed in reciprocal space.
 </P>
+<P>Styles <I>tip4p/cut</I> and <I>tip4p/long</I> implement the coulomb part of
+the TIP4P water model of <A HREF = "#Jorgensen">(Jorgensen)</A>, which introduces
+a massless site located a short distance away from the oxygen atom
+along the bisector of the HOH angle.  The atomic types of the oxygen and
+hydrogen atoms, the bond and angle types for OH and HOH interactions,
+and the distance to the massless charge site are specified as
+pair_style arguments.  Style <I>tip4p/cut</I> uses a global cutoff for
+Coulomb interactions; style <I>tip4p/long</I> is for use with a long-range
+Coulombic solver (Ewald or PPPM).
+</P>
+<P>IMPORTANT NOTE: For each TIP4P water molecule in your system, the atom
+IDs for the O and 2 H atoms must be consecutive, with the O atom
+first.  This is to enable LAMMPS to "find" the 2 H atoms associated
+with each O atom.  For example, if the atom ID of an O atom in a TIP4P
+water molecule is 500, then its 2 H atoms must have IDs 501 and 502.
+</P>
+<P>See the <A HREF = "Section_howto.html#howto_8">howto section</A> for more
+information on how to use the TIP4P pair styles and lists of
+parameters to set.  Note that the neighobr list cutoff for Coulomb
+interactions is effectively extended by a distance 2*qdist when using
+the TIP4P pair style, to account for the offset distance of the
+fictitious charges on O atoms in water molecules.  Thus it is
+typically best in an efficiency sense to use a LJ cutoff >= Coulomb
+cutoff + 2*qdist, to shrink the size of the neighbor list.  This leads
+to slightly larger cost for the long-range calculation, so you can
+test the trade-off for your model.
+</P>
 <P>These potentials are designed to be combined with other pair
 potentials via the <A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A>
 command.  This is because they have no repulsive core.  Hence if they
@@ -203,15 +246,17 @@ to be specified in an input script that reads a restart file.
 
 <P><B>Restrictions:</B>
 </P>
-<P>The <I>coul/long</I> style is part of the KSPACE package.  It is only
-enabled if LAMMPS was built with that package (which it is by
-default).  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+<P>The <I>coul/long</I>, <I>coul/msm</I> and <I>tip4p/long</I> styles are part of the
+KSPACE package.  They are only enabled if LAMMPS was built with that
+package (which it is by default).
+ See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
 for more info.
 </P>
 <P><B>Related commands:</B>
 </P>
 <P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_hybrid.html">pair_style
 hybrid/overlay</A>
+<A HREF = "kspace_style.html">kspace_style</A>
 </P>
 <P><B>Default:</B> none
 </P>
diff --git a/doc/pair_coul.txt b/doc/pair_coul.txt
index 8982350db7..617d64b0b9 100644
--- a/doc/pair_coul.txt
+++ b/doc/pair_coul.txt
@@ -19,6 +19,10 @@ pair_style coul/msm command :h3
 pair_style coul/msm/omp command :h3
 pair_style coul/wolf command :h3
 pair_style coul/wolf/omp command :h3
+pair_style tip4p/cut command :h3
+pair_style tip4p/long command :h3
+pair_style tip4p/cut/omp command :h3
+pair_style tip4p/long/omp command :h3
 
 [Syntax:]
 
@@ -27,7 +31,9 @@ pair_style coul/debye kappa cutoff
 pair_style coul/dsf alpha cutoff
 pair_style coul/long cutoff
 pair_style coul/long/gpu cutoff 
-pair_style coul/wolf alpha cutoff :pre
+pair_style coul/wolf alpha cutoff
+pair_style tip4p/cut otype htype btype atype qdist cutoff
+pair_style tip4p/long otype htype btype atype qdist cutoff :pre
 
 cutoff = global cutoff for Coulombic interactions
 kappa = Debye length (inverse distance units) 
@@ -55,6 +61,12 @@ pair_coeff * * :pre
 pair_style coul/wolf 0.2 9.0
 pair_coeff * * :pre
 
+pair_style tip4p/cut 1 2 7 8 0.15 12.0
+pair_coeff * * :pre
+
+pair_style tip4p/long 1 2 7 8 0.15 10.0
+pair_coeff * * :pre
+
 [Description:]
 
 The {coul/cut} style computes the standard Coulombic interaction
@@ -112,6 +124,33 @@ option.  The Coulombic cutoff specified for this style means that
 pairwise interactions within this distance are computed directly;
 interactions outside that distance are computed in reciprocal space.
 
+Styles {tip4p/cut} and {tip4p/long} implement the coulomb part of
+the TIP4P water model of "(Jorgensen)"_#Jorgensen, which introduces
+a massless site located a short distance away from the oxygen atom
+along the bisector of the HOH angle.  The atomic types of the oxygen and
+hydrogen atoms, the bond and angle types for OH and HOH interactions,
+and the distance to the massless charge site are specified as
+pair_style arguments.  Style {tip4p/cut} uses a global cutoff for
+Coulomb interactions; style {tip4p/long} is for use with a long-range
+Coulombic solver (Ewald or PPPM).
+
+IMPORTANT NOTE: For each TIP4P water molecule in your system, the atom
+IDs for the O and 2 H atoms must be consecutive, with the O atom
+first.  This is to enable LAMMPS to "find" the 2 H atoms associated
+with each O atom.  For example, if the atom ID of an O atom in a TIP4P
+water molecule is 500, then its 2 H atoms must have IDs 501 and 502.
+
+See the "howto section"_Section_howto.html#howto_8 for more
+information on how to use the TIP4P pair styles and lists of
+parameters to set.  Note that the neighobr list cutoff for Coulomb
+interactions is effectively extended by a distance 2*qdist when using
+the TIP4P pair style, to account for the offset distance of the
+fictitious charges on O atoms in water molecules.  Thus it is
+typically best in an efficiency sense to use a LJ cutoff >= Coulomb
+cutoff + 2*qdist, to shrink the size of the neighbor list.  This leads
+to slightly larger cost for the long-range calculation, so you can
+test the trade-off for your model.
+
 These potentials are designed to be combined with other pair
 potentials via the "pair_style hybrid/overlay"_pair_hybrid.html
 command.  This is because they have no repulsive core.  Hence if they
@@ -188,15 +227,17 @@ This pair style can only be used via the {pair} keyword of the
 
 [Restrictions:]
 
-The {coul/long} style is part of the KSPACE package.  It is only
-enabled if LAMMPS was built with that package (which it is by
-default).  See the "Making LAMMPS"_Section_start.html#start_3 section
+The {coul/long}, {coul/msm} and {tip4p/long} styles are part of the
+KSPACE package.  They are only enabled if LAMMPS was built with that
+package (which it is by default).
+ See the "Making LAMMPS"_Section_start.html#start_3 section
 for more info.
 
 [Related commands:]
 
 "pair_coeff"_pair_coeff.html, "pair_style
 hybrid/overlay"_pair_hybrid.html
+"kspace_style"_kspace_style.html
 
 [Default:] none