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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9718 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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pscrozi
2013-03-27 22:37:51 +00:00
parent 87023e98bb
commit a4d91774ee
2 changed files with 17 additions and 3 deletions
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9
doc/fix_gcmc.html
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@ -37,12 +37,14 @@
<LI>zero or more keyword/value pairs may be appended to args
<LI>keyword = <I>molecule</I> or <I>region</I>
<LI>keyword = <I>molecule</I>, <I>region</I>, <I>maxangle</I>, <I>pressure</I>, or <I>fugacity_coeff</I>
<PRE> <I>molecule</I> value = <I>no</I> or <I>yes</I>
<I>region</I> value = region-ID
region-ID = ID of region to use as an exchange/move volume
<I>maxangle</I> value = maximum molecular rotation angle (degrees)
<I>pressure</I> value = pressue of the gas reservoir (pressure units)
<I>fugacity_coeff</I> value = fugacity coefficient of the gas reservoir (unitless)
</PRE>
</UL>
@ -150,6 +152,11 @@ atoms/molecules are assigned to two groups: the default group "all"
and the group specified in the fix gcmc command (which can also be
"all").
</P>
<P>The gas reservoir pressure can be specified using the <I>pressure</I>
keyword, in which case the user-specified chemical potential is
ignored. For non-ideal gas reservoirs, the user may also specify the
fugacity coefficient using the <I>fugacity_coeff</I> keyword.
</P>
<P>Use of this fix typically will cause the number of atoms to fluctuate,
therefore, you will want to use the
<A HREF = "compute_modify.html">compute_modify</A> command to insure that the