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Added intra_energy keyword 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13458 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2015-05-11 23:15:26 +00:00
parent 720490cfa4
commit 1f21a5dcc4
2 changed files with 25 additions and 6 deletions
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17
doc/fix_gcmc.html
View File

@ -37,9 +37,8 @@
<LI>zero or more keyword/value pairs may be appended to args
<LI>keyword = <I>mol</I>, <I>region</I>, <I>maxangle</I>, <I>pressure</I>, <I>fugacity_coeff</I>, <I>full_energy</I>, <I>charge</I>, <I>group</I> or <I>grouptype</I>
<PRE> <I>mol</I> value = template-ID
<PRE>keyword = <I>mol</I>, <I>region</I>, <I>maxangle</I>, <I>pressure</I>, <I>fugacity_coeff</I>, <I>full_energy</I>, <I>charge</I>, <I>group</I> or <I>grouptype</I> <I>intra_energy</I>:l
<I>mol</I> value = template-ID
template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
<I>shake</I> value = fix-ID
fix-ID = ID of <A HREF = "fix_shake.html">fix shake</A> command
@ -54,7 +53,8 @@
group-ID = group-ID for inserted atoms (string)
<I>grouptype</I> values = type group-ID
type = atom type (int)
group-ID = group-ID for inserted atoms (string)
group-ID = group-ID for inserted atoms (string)
<I>intra_energy</I> value = intramolecular energy (energy units)
</PRE>
</UL>
@ -206,6 +206,15 @@ potential energy calculations, including the following:
<LI> triclinic systems
<LI> need to include potential energy contributions from other fixes
</UL>
<P>When the <I>mol</I> keyword is used, the <I>full_energy</I> option also includes
the intramolecular energy of inserted and deleted molecules. If this
is not desired, the <I>intra_energy</I> keyword can be used to define an
amount of energy that is subtracted from the final energy when a molecule
is inserted, and added to the initial energy when a molecule is
deleted. For molecules that have a non-zero intramolecular energy, this
will ensure roughly the same behavior whether or not the <I>full_energy</I>
option is used.
</P>
<P>Some fixes have an associated potential energy. Examples of such fixes
include: <A HREF = "fix_efield.html">efield</A>, <A HREF = "fix_gravity.html">gravity</A>,
<A HREF = "fix_addforce.html">addforce</A>, <A HREF = "fix_langevin.html">langevin</A>,

14
doc/fix_gcmc.txt
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@ -23,7 +23,7 @@ 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 = {mol}, {region}, {maxangle}, {pressure}, {fugacity_coeff}, {full_energy}, {charge}, {group} or {grouptype} :l
keyword = {mol}, {region}, {maxangle}, {pressure}, {fugacity_coeff}, {full_energy}, {charge}, {group} or {grouptype} {intra_energy}:l
{mol} value = template-ID
template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command
{shake} value = fix-ID
@ -39,7 +39,8 @@ keyword = {mol}, {region}, {maxangle}, {pressure}, {fugacity_coeff}, {full_energ
group-ID = group-ID for inserted atoms (string)
{grouptype} values = type group-ID
type = atom type (int)
group-ID = group-ID for inserted atoms (string) :pre
group-ID = group-ID for inserted atoms (string)
{intra_energy} value = intramolecular energy (energy units) :pre
:ule
[Examples:]
@ -190,6 +191,15 @@ potential energy calculations, including the following:
triclinic systems
need to include potential energy contributions from other fixes :ul
When the {mol} keyword is used, the {full_energy} option also includes
the intramolecular energy of inserted and deleted molecules. If this
is not desired, the {intra_energy} keyword can be used to define an
amount of energy that is subtracted from the final energy when a molecule
is inserted, and added to the initial energy when a molecule is
deleted. For molecules that have a non-zero intramolecular energy, this
will ensure roughly the same behavior whether or not the {full_energy}
option is used.
Some fixes have an associated potential energy. Examples of such fixes
include: "efield"_fix_efield.html, "gravity"_fix_gravity.html,
"addforce"_fix_addforce.html, "langevin"_fix_langevin.html,