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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12988 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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pscrozi 2015-01-23 20:07:36 +00:00
parent ff71181ae2
commit c69a5207a2
2 changed files with 28 additions and 2 deletions
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15
doc/fix_atom_swap.html
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@ -33,11 +33,14 @@
<LI>zero or more keyword/value pairs may be appended to args
<LI>keyword = <I>ke</I> or <I>region</I>
<LI>keyword = <I>ke</I> or <I>semi-grand</I> or <I>region</I>
<PRE> <I>ke</I> value = <I>no</I> or <I>yes</I>
<I>no</I> = no conservation of kinetic energy after atom swaps
<I>yes</I> = kinetic energy is conserved after atom swaps
<I>semi-grand</I> value = <I>no</I> or <I>yes</I>
<I>no</I> = particle type counts and fractions conserved
<I>yes</I> = semi-grand canonical ensemble, particle fractions not conserved
<I>region</I> value = region-ID
region-ID = ID of region to use as a swap volume
</PRE>
@ -76,6 +79,16 @@ swapped atom types. This ensures that the kinetic energy of each atom
is the same after the swap as it was before the swap, even though the
atom masses have changed.
</P>
<P>The <I>semi-grand</I> keyword can be set to <I>yes</I> to switch to the semi-grand
canonical ensemble, meaning that the total number of each particle type
does not need to be conserved. The default is <I>no</I>, which means that the
only kind of swap allowed exchanges an atom of type_1 with an atom of type_2.
In other words, the relative mole fractions of the swapped atoms remains
constant. Whereas in the semi-grand canonical ensemble, the composition of
the system can change. Particles of type_1 can independently be converted
to type_2, and particles of type_2 can independently be converted to type_1.
Swaps in each direction are attempted half of the time.
</P>
<P>If the <I>region</I> keyword is not used, all atoms of <I>type_1</I> and
<I>type_2</I> which are in the specified group are candidates for swapping.
If the <I>region</I> keyword is used, swappable atoms must also be in the

15
doc/fix_atom_swap.txt
View File

@ -21,10 +21,13 @@ type_2 = second atom type to swap :l
seed = random # seed (positive integer) :l
T = scaling temperature of the MC swaps (temperature units) :l
zero or more keyword/value pairs may be appended to args :l
keyword = {ke} or {region} :l
keyword = {ke} or {semi-grand} or {region} :l
{ke} value = {no} or {yes}
{no} = no conservation of kinetic energy after atom swaps
{yes} = kinetic energy is conserved after atom swaps
{semi-grand} value = {no} or {yes}
{no} = particle type counts and fractions conserved
{yes} = semi-grand canonical ensemble, particle fractions not conserved
{region} value = region-ID
region-ID = ID of region to use as a swap volume :pre
:ule
@ -62,6 +65,16 @@ swapped atom types. This ensures that the kinetic energy of each atom
is the same after the swap as it was before the swap, even though the
atom masses have changed.
The {semi-grand} keyword can be set to {yes} to switch to the semi-grand
canonical ensemble, meaning that the total number of each particle type
does not need to be conserved. The default is {no}, which means that the
only kind of swap allowed exchanges an atom of type_1 with an atom of type_2.
In other words, the relative mole fractions of the swapped atoms remains
constant. Whereas in the semi-grand canonical ensemble, the composition of
the system can change. Particles of type_1 can independently be converted
to type_2, and particles of type_2 can independently be converted to type_1.
Swaps in each direction are attempted half of the time.
If the {region} keyword is not used, all atoms of {type_1} and
{type_2} which are in the specified group are candidates for swapping.
If the {region} keyword is used, swappable atoms must also be in the