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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5097 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-10-22 21:24:33 +00:00
parent 729e780c48
commit 75cb5f1370
4 changed files with 30 additions and 4 deletions
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3
doc/compute.html
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@ -210,7 +210,8 @@ available in LAMMPS:
<LI><A HREF = "compute_temp_profile.html">temp/profile</A> - temperature excluding a binned velocity profile
<LI><A HREF = "compute_temp_ramp.html">temp/ramp</A> - temperature excluding ramped velocity component
<LI><A HREF = "compute_temp_region.html">temp/region</A> - temperature of a region of atoms
<LI><A HREF = "compute_temp_sphere.html">temp/sphere</A> - temperature of spherical particles
<LI><A HREF = "compute_temp_sphere.html">temp/sphere</A> - temperature of spherical particles
<LI><A HREF = "compute_ti.html">ti</A> - thermodyanmic integration free energy values
</UL>
<P>There are also additional compute styles submitted by users which are
included in the LAMMPS distribution. The list of these with links to

3
doc/compute.txt
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@ -205,7 +205,8 @@ available in LAMMPS:
"temp/profile"_compute_temp_profile.html - temperature excluding a binned velocity profile
"temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component
"temp/region"_compute_temp_region.html - temperature of a region of atoms
"temp/sphere"_compute_temp_sphere.html - temperature of spherical particles :ul
"temp/sphere"_compute_temp_sphere.html - temperature of spherical particles
"ti"_compute_ti.html - thermodyanmic integration free energy values :ul
There are also additional compute styles submitted by users which are
included in the LAMMPS distribution. The list of these with links to

14
doc/pair_gauss.html
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@ -71,13 +71,25 @@ to be specified in an input script that reads a restart file.
<A HREF = "run_style.html">run_style respa</A> command. It does not support the
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
</P>
<P>This pair style tallies an "occupancy" count of how many Gaussian-well
sites have an atom within the distance at which the force is a maximum
= sqrt(0.5/b). This quantity can be accessed via the <A HREF = "compute_pair.html">compute
pair</A> command as a vector of values of length 1.
</P>
<P>To print this quantity to the log file (with a descriptive column
heading) the following commands could be included in an input script:
</P>
<PRE>compute gauss all pair gauss
variable occ equal c_gauss[1]
thermo_style custom step temp epair v_occ
</PRE>
<HR>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_adapt.html">fix adapt</A>
<P><A HREF = "pair_coeff.html">pair_coeff</A>
</P>
<P><B>Default:</B> none
</P>

14
doc/pair_gauss.txt
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@ -68,12 +68,24 @@ This pair style can only be used via the {pair} keyword of the
"run_style respa"_run_style.html command. It does not support the
{inner}, {middle}, {outer} keywords.
This pair style tallies an "occupancy" count of how many Gaussian-well
sites have an atom within the distance at which the force is a maximum
= sqrt(0.5/b). This quantity can be accessed via the "compute
pair"_compute_pair.html command as a vector of values of length 1.
To print this quantity to the log file (with a descriptive column
heading) the following commands could be included in an input script:
compute gauss all pair gauss
variable occ equal c_gauss\[1\]
thermo_style custom step temp epair v_occ :pre
:line
[Restrictions:] none
[Related commands:]
"pair_coeff"_pair_coeff.html, "fix adapt"_fix_adapt.html
"pair_coeff"_pair_coeff.html
[Default:] none