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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1299 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2008-01-04 01:38:02 +00:00
parent 59f2d0aa25
commit 71d1449499
4 changed files with 50 additions and 18 deletions
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20
doc/Section_commands.html
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@ -354,16 +354,16 @@ full description:
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD ><A HREF = "pair_none.html">none</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid/overlay</A></TD><TD ><A HREF = "pair_airebo.html">airebo</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long</A></TD><TD ><A HREF = "pair_colloid.html">colloid</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/cut</A></TD><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut</A></TD><TD ><A HREF = "pair_dpd.html">dpd</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam</A></TD><TD ><A HREF = "pair_eam.html">eam/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy/opt</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/fs</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/opt</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne</A></TD><TD ><A HREF = "pair_gran.html">gran/hertzian</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/history</A></TD><TD ><A HREF = "pair_gran.html">gran/no_history</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD><TD ><A HREF = "pair_class2.html">lj/class2</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj_smooth.html">lj/smooth</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD ><A HREF = "pair_meam.html">meam</A></TD><TD ><A HREF = "pair_morse.html">morse</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_morse.html">morse/opt</A></TD><TD ><A HREF = "pair_resquared.html">resquared</A></TD><TD ><A HREF = "pair_soft.html">soft</A></TD><TD ><A HREF = "pair_sw.html">sw</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa</A>
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/cut</A></TD><TD ><A HREF = "pair_coul.html">coul/debye</A></TD><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd</A></TD><TD ><A HREF = "pair_eam.html">eam</A></TD><TD ><A HREF = "pair_eam.html">eam/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/fs</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/opt</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hertzian</A></TD><TD ><A HREF = "pair_gran.html">gran/history</A></TD><TD ><A HREF = "pair_gran.html">gran/no_history</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD><TD ><A HREF = "pair_class2.html">lj/class2</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/opt</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD ><A HREF = "pair_meam.html">meam</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_morse.html">morse</A></TD><TD ><A HREF = "pair_morse.html">morse/opt</A></TD><TD ><A HREF = "pair_resquared.html">resquared</A></TD><TD ><A HREF = "pair_soft.html">soft</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_sw.html">sw</A></TD><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa</A>
</TD></TR></TABLE></DIV>
<P>These are pair styles contributed by users, which can be used if

1
doc/Section_commands.txt
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@ -477,6 +477,7 @@ full description:
"buck/coul/long"_pair_buck.html,
"colloid"_pair_colloid.html,
"coul/cut"_pair_coul.html,
"coul/debye"_pair_coul.html,
"coul/long"_pair_coul.html,
"dipole/cut"_pair_dipole.html,
"dpd"_pair_dpd.html,

24
doc/pair_coul.html
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@ -11,14 +11,18 @@
<H3>pair_style coul/cut command
</H3>
<H3>pair_style coul/debye command
</H3>
<H3>pair_style coul/long command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>pair_style coul/cut cutoff
pair_style coul/debye kappa cutoff
pair_style coul/long cutoff
</PRE>
<UL><LI>cutoff = global cutoff for Coulombic interactions
<UL><LI>cutoff = global cutoff for Coulombic interactions
<LI>kappa = Debye length (inverse distance units)
</UL>
<P><B>Examples:</B>
</P>
@ -26,6 +30,10 @@ pair_style coul/long cutoff
pair_coeff * *
pair_coeff 2 2 3.5
</PRE>
<PRE>pair_style coul/debye 1.4 3.0
pair_coeff * *
pair_coeff 2 2 3.5
</PRE>
<PRE>pair_style coul/long 10.0
pair_coeff * *
</PRE>
@ -41,6 +49,14 @@ the 2 atoms, and epsilon is the dielectric constant which can be set
by the <A HREF = "dielectric.html">dielectric</A> command. The cutoff Rc truncates
the interaction distance.
</P>
<P>Style <I>coul/debye</I> adds an additional exp() damping factor to the
Coulombic term, given by
</P>
<CENTER><IMG SRC = "Eqs/pair_debye.jpg">
</CENTER>
<P>where kappa is the Debye length. This potential is another way to
mimic the screening effect of a polar solvent.
</P>
<P>Style <I>coul/long</I> computes the same Coulombic interactions as style
<I>coul/cut</I> except that an additional damping factor is applied so it
can be used in conjunction with the <A HREF = "kspace_style.html">kspace_style</A>
@ -63,9 +79,9 @@ commands, or by mixing as described below:
</P>
<UL><LI>cutoff (distance units)
</UL>
<P>For <I>coul/cut</I>, the cutoff coefficient is optional. If it is not used
(as in som of the examples above), the default global value specified
in the pair_style command is used.
<P>For <I>coul/cut</I> and <I>coul/debye</I>, the cutoff coefficient is optional.
If it is not used (as in some of the examples above), the default
global value specified in the pair_style command is used.
</P>
<P>For <I>coul/long</I> no cutoff can be specified for an individual I,J type
pair via the pair_coeff command. All type pairs use the same global

23
doc/pair_coul.txt
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@ -7,14 +7,17 @@
:line
pair_style coul/cut command :h3
pair_style coul/debye command :h3
pair_style coul/long command :h3
[Syntax:]
pair_style coul/cut cutoff
pair_style coul/debye kappa cutoff
pair_style coul/long cutoff :pre
cutoff = global cutoff for Coulombic interactions :ul
cutoff = global cutoff for Coulombic interactions
kappa = Debye length (inverse distance units) :ul
[Examples:]
@ -22,6 +25,10 @@ pair_style coul/cut 2.5
pair_coeff * *
pair_coeff 2 2 3.5 :pre
pair_style coul/debye 1.4 3.0
pair_coeff * *
pair_coeff 2 2 3.5 :pre
pair_style coul/long 10.0
pair_coeff * * :pre
@ -37,6 +44,14 @@ the 2 atoms, and epsilon is the dielectric constant which can be set
by the "dielectric"_dielectric.html command. The cutoff Rc truncates
the interaction distance.
Style {coul/debye} adds an additional exp() damping factor to the
Coulombic term, given by
:c,image(Eqs/pair_debye.jpg)
where kappa is the Debye length. This potential is another way to
mimic the screening effect of a polar solvent.
Style {coul/long} computes the same Coulombic interactions as style
{coul/cut} except that an additional damping factor is applied so it
can be used in conjunction with the "kspace_style"_kspace_style.html
@ -59,9 +74,9 @@ commands, or by mixing as described below:
cutoff (distance units) :ul
For {coul/cut}, the cutoff coefficient is optional. If it is not used
(as in som of the examples above), the default global value specified
in the pair_style command is used.
For {coul/cut} and {coul/debye}, the cutoff coefficient is optional.
If it is not used (as in some of the examples above), the default
global value specified in the pair_style command is used.
For {coul/long} no cutoff can be specified for an individual I,J type
pair via the pair_coeff command. All type pairs use the same global