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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8895 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-10-03 15:40:18 +00:00
parent c8175c91d8
commit 19b228875c
4 changed files with 38 additions and 38 deletions
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14
doc/pair_buck_long.html
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@ -9,13 +9,13 @@
<HR>
<H3>pair_style buck/disp/coul/long command
<H3>pair_style buck/long/coul/long command
</H3>
<H3>pair_style buck/disp/coul/long/omp command
<H3>pair_style buck/long/coul/long/omp command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>pair_style buck/disp/coul/long flag_buck flag_coul cutoff (cutoff2)
<PRE>pair_style buck/long/coul/long flag_buck flag_coul cutoff (cutoff2)
</PRE>
<UL><LI>flag_buck = <I>long</I> or <I>cut</I>
@ -33,15 +33,15 @@
</UL>
<P><B>Examples:</B>
</P>
<PRE>pair_style buck/disp/coul/long cut off 2.5
pair_style buck/disp/coul/long cut long 2.5 4.0
pair_style buck/disp/coul/long long long 2.5 4.0
<PRE>pair_style buck/long/coul/long cut off 2.5
pair_style buck/long/coul/long cut long 2.5 4.0
pair_style buck/long/coul/long long long 2.5 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4
</PRE>
<P><B>Description:</B>
</P>
<P>The <I>buck/disp/coul/long</I> style computes a Buckingham potential (exp/6
<P>The <I>buck/long/coul/long</I> style computes a Buckingham potential (exp/6
instead of Lennard-Jones 12/6) and Coulombic potential, given by
</P>
<CENTER><IMG SRC = "Eqs/pair_buck.jpg">

14
doc/pair_buck_long.txt
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@ -6,12 +6,12 @@
:line
pair_style buck/disp/coul/long command :h3
pair_style buck/disp/coul/long/omp command :h3
pair_style buck/long/coul/long command :h3
pair_style buck/long/coul/long/omp command :h3
[Syntax:]
pair_style buck/disp/coul/long flag_buck flag_coul cutoff (cutoff2) :pre
pair_style buck/long/coul/long flag_buck flag_coul cutoff (cutoff2) :pre
flag_buck = {long} or {cut} :ulb,l
{long} = use Kspace long-range summation for the dispersion term 1/r^6
@ -24,15 +24,15 @@ cutoff2 = global cutoff for Coulombic (optional) (distance units) :l,ule
[Examples:]
pair_style buck/disp/coul/long cut off 2.5
pair_style buck/disp/coul/long cut long 2.5 4.0
pair_style buck/disp/coul/long long long 2.5 4.0
pair_style buck/long/coul/long cut off 2.5
pair_style buck/long/coul/long cut long 2.5 4.0
pair_style buck/long/coul/long long long 2.5 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4 :pre
[Description:]
The {buck/disp/coul/long} style computes a Buckingham potential (exp/6
The {buck/long/coul/long} style computes a Buckingham potential (exp/6
instead of Lennard-Jones 12/6) and Coulombic potential, given by
:c,image(Eqs/pair_buck.jpg)

24
doc/pair_lj_long.html
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@ -9,20 +9,20 @@
<HR>
<H3>pair_style lj/disp/coul/long command
<H3>pair_style lj/long/coul/long command
</H3>
<H3>pair_style lj/disp/coul/long/omp command
<H3>pair_style lj/long/coul/long/omp command
</H3>
<H3>pair_style lj/disp/coul/long/tip4p command
<H3>pair_style lj/long/coul/long/tip4p command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>pair_style style args
</PRE>
<UL><LI>style = <I>lj/disp/coul/long</I> or <I>lj/disp/coul/long/tip4p</I>
<UL><LI>style = <I>lj/long/coul/long</I> or <I>lj/long/coul/long/tip4p</I>
<LI>args = list of arguments for a particular style
</UL>
<PRE> <I>lj/disp/coul/long</I> args = flag_lj flag_coul cutoff (cutoff2)
<PRE> <I>lj/long/coul/long</I> args = flag_lj flag_coul cutoff (cutoff2)
flag_lj = <I>long</I> or <I>cut</I>
<I>long</I> = use Kspace long-range summation for dispersion 1/r^6 term
<I>cut</I> = use a cutoff
@ -46,20 +46,20 @@
</PRE>
<P><B>Examples:</B>
</P>
<PRE>pair_style lj/disp/coul/long cut off 2.5
pair_style lj/disp/coul/long cut long 2.5 4.0
pair_style lj/disp/coul/long long long 2.5 4.0
<PRE>pair_style lj/long/coul/long cut off 2.5
pair_style lj/long/coul/long cut long 2.5 4.0
pair_style lj/long/coul/long long long 2.5 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4
</PRE>
<PRE>pair_style lj/disp/coul/long/tip4p long long 1 2 7 8 0.15 12.0
pair_style lj/disp/coul/long/tip4p long long 1 2 7 8 0.15 12.0 10.0
<PRE>pair_style lj/long/coul/long/tip4p long long 1 2 7 8 0.15 12.0
pair_style lj/long/coul/long/tip4p long long 1 2 7 8 0.15 12.0 10.0
pair_coeff * * 100.0 3.0
pair_coeff 1 1 100.0 3.5 9.0
</PRE>
<P><B>Description:</B>
</P>
<P>Style <I>lj/disp/coul/long</I> computes the standard 12/6 Lennard-Jones and
<P>Style <I>lj/long/coul/long</I> computes the standard 12/6 Lennard-Jones and
Coulombic potentials, given by
</P>
<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
@ -148,7 +148,7 @@ global LJ cutoff is allowed. Similarly, if you are using <I>flag_coul</I>
set to <I>long</I>, you cannot specify a Coulombic cutoff for an atom type
pair, since only one global Coulombic cutoff is allowed.
</P>
<P>For <I>lj/disp/coul/long/tip4p</I> only the LJ cutoff can be specified
<P>For <I>lj/long/coul/long/tip4p</I> only the LJ cutoff can be specified
since a Coulombic cutoff cannot be specified for an individual I,J
type pair. All type pairs use the same global Coulombic cutoff
specified in the pair_style command.

24
doc/pair_lj_long.txt
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@ -6,17 +6,17 @@
:line
pair_style lj/disp/coul/long command :h3
pair_style lj/disp/coul/long/omp command :h3
pair_style lj/disp/coul/long/tip4p command :h3
pair_style lj/long/coul/long command :h3
pair_style lj/long/coul/long/omp command :h3
pair_style lj/long/coul/long/tip4p command :h3
[Syntax:]
pair_style style args :pre
style = {lj/disp/coul/long} or {lj/disp/coul/long/tip4p}
style = {lj/long/coul/long} or {lj/long/coul/long/tip4p}
args = list of arguments for a particular style :ul
{lj/disp/coul/long} args = flag_lj flag_coul cutoff (cutoff2)
{lj/long/coul/long} args = flag_lj flag_coul cutoff (cutoff2)
flag_lj = {long} or {cut}
{long} = use Kspace long-range summation for dispersion 1/r^6 term
{cut} = use a cutoff
@ -40,20 +40,20 @@ args = list of arguments for a particular style :ul
[Examples:]
pair_style lj/disp/coul/long cut off 2.5
pair_style lj/disp/coul/long cut long 2.5 4.0
pair_style lj/disp/coul/long long long 2.5 4.0
pair_style lj/long/coul/long cut off 2.5
pair_style lj/long/coul/long cut long 2.5 4.0
pair_style lj/long/coul/long long long 2.5 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4 :pre
pair_style lj/disp/coul/long/tip4p long long 1 2 7 8 0.15 12.0
pair_style lj/disp/coul/long/tip4p long long 1 2 7 8 0.15 12.0 10.0
pair_style lj/long/coul/long/tip4p long long 1 2 7 8 0.15 12.0
pair_style lj/long/coul/long/tip4p long long 1 2 7 8 0.15 12.0 10.0
pair_coeff * * 100.0 3.0
pair_coeff 1 1 100.0 3.5 9.0 :pre
[Description:]
Style {lj/disp/coul/long} computes the standard 12/6 Lennard-Jones and
Style {lj/long/coul/long} computes the standard 12/6 Lennard-Jones and
Coulombic potentials, given by
:c,image(Eqs/pair_lj.jpg)
@ -142,7 +142,7 @@ global LJ cutoff is allowed. Similarly, if you are using {flag_coul}
set to {long}, you cannot specify a Coulombic cutoff for an atom type
pair, since only one global Coulombic cutoff is allowed.
For {lj/disp/coul/long/tip4p} only the LJ cutoff can be specified
For {lj/long/coul/long/tip4p} only the LJ cutoff can be specified
since a Coulombic cutoff cannot be specified for an individual I,J
type pair. All type pairs use the same global Coulombic cutoff
specified in the pair_style command.