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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8557 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-08-08 14:16:01 +00:00
parent ca31cc85fe
commit 0971332fe3
2 changed files with 37 additions and 8 deletions
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23
doc/fix_gcmc.html
View File

@ -37,21 +37,25 @@
<LI>zero or more keyword/value pairs may be appended to args
<PRE>keyword = <I>molecule</I>
<I>molecule</I> value = <I>no</I> or <I>yes</I>
<LI>keyword = <I>molecule</I> or <I>region</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
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>fix 2 all gcmc 10 1000 1000 2 29494 298.0 -0.5 0.01
fix 3 all gcmc 10 100 100 1 3456543 3.0 -2.5 0.1 molecule yes
fix 3 all gcmc 10 100 100 1 3456543 3.0 -2.5 0.1 molecule yes
fix 4 all gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk
</PRE>
<P><B>Description:</B>
</P>
<P>This fix performs grand canonical Monte Carlo (GCMC) exchanges of
particles of the given type with an imaginary ideal gas reservoir at
the specified T and chemical potential (mu) as discussed in
the specified T and chemical potential (mu ) as discussed in
<A HREF = "#Frenkel">(Frenkel)</A>. If used with the <A HREF = "fix_nh.html">fix nvt</A> command,
simulations in the grand canonical enemble (muVT, constant chemical
potential, constant volume, and constant temperature) can be
@ -71,6 +75,17 @@ than the exchanged type. All particles in the simulation domain can be
moved using regular time integration displacements, e.g. via
<A HREF = "fix_nvt.html">fix_nvt</A>, resulting in a hybrid GCMC+MD simulation.
</P>
<P>This command may optionally use the <I>region</I> keyword to define an
exchange and move volume. The specified region must have been
previously defined with a <A HREF = "region.html">region</A> command. It must be
defined with side = <I>in</I>. Insertion attempts occur only within the
specified region. Move and deletion attempt candidates are selected
from particles within the region. If no candidate can be found within
the specified region after randomly selecting candidates 1000 times,
the move or deletion attempt is considered a failure. Moves must start
within the specified region, but may move the particle slightly
outside of the region.
</P>
<P>If used with <A HREF = "fix_nvt.html">fix_nvt</A>, the temperature of the imaginary
reservoir, T, should be set to be equivalent to the target temperature
used in <A HREF = "fix_nvt.html">fix_nvt</A>. Otherwise, the imaginary reservoir

22
doc/fix_gcmc.txt
View File

@ -23,20 +23,23 @@ T = temperature of the ideal gas reservoir (temperature units) :l
mu = chemical potential of the ideal gas reservoir (energy units) :l
displace = maximum Monte Carlo displacement distance (length units) :l
zero or more keyword/value pairs may be appended to args :l
keyword = {molecule}
{molecule} value = {no} or {yes} :pre
keyword = {molecule} or {region} :l
{molecule} value = {no} or {yes}
{region} value = region-ID
region-ID = ID of region to use as an exchange/move volume :pre
:ule
[Examples:]
fix 2 all gcmc 10 1000 1000 2 29494 298.0 -0.5 0.01
fix 3 all gcmc 10 100 100 1 3456543 3.0 -2.5 0.1 molecule yes :pre
fix 3 all gcmc 10 100 100 1 3456543 3.0 -2.5 0.1 molecule yes
fix 4 all gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk :pre
[Description:]
This fix performs grand canonical Monte Carlo (GCMC) exchanges of
particles of the given type with an imaginary ideal gas reservoir at
the specified T and chemical potential (mu) as discussed in
the specified T and chemical potential (mu ) as discussed in
"(Frenkel)"_#Frenkel. If used with the "fix nvt"_fix_nh.html command,
simulations in the grand canonical enemble (muVT, constant chemical
potential, constant volume, and constant temperature) can be
@ -56,6 +59,17 @@ than the exchanged type. All particles in the simulation domain can be
moved using regular time integration displacements, e.g. via
"fix_nvt"_fix_nvt.html, resulting in a hybrid GCMC+MD simulation.
This command may optionally use the {region} keyword to define an
exchange and move volume. The specified region must have been
previously defined with a "region"_region.html command. It must be
defined with side = {in}. Insertion attempts occur only within the
specified region. Move and deletion attempt candidates are selected
from particles within the region. If no candidate can be found within
the specified region after randomly selecting candidates 1000 times,
the move or deletion attempt is considered a failure. Moves must start
within the specified region, but may move the particle slightly
outside of the region.
If used with "fix_nvt"_fix_nvt.html, the temperature of the imaginary
reservoir, T, should be set to be equivalent to the target temperature
used in "fix_nvt"_fix_nvt.html. Otherwise, the imaginary reservoir