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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12178 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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pscrozi 2014-07-10 21:06:57 +00:00
parent 7e875a1ef3
commit 0d6a8c5e67
2 changed files with 10 additions and 10 deletions
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10
doc/fix_gcmc.html
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@ -21,9 +21,9 @@
<LI>N = invoke this fix every N steps
<LI>X = number of exchanges to attempt every N steps
<LI>X = number of exchanges to attempt (on average) every N steps
<LI>M = number of MC displacements to attempt every N steps
<LI>M = number of MC displacements to attempt (on average) every N steps
<LI>type = atom type to assign to inserted atoms (offset for molecule insertion)
@ -68,9 +68,9 @@ potential, constant volume, and constant temperature) can be
performed. Specific uses include computing isotherms in microporous
materials, or computing vapor-liquid coexistence curves.
</P>
<P>Perform up to X exchanges of gas atoms or molecules of the given type
between the simulation domain and the imaginary reservoir every N
timesteps. Also perform M Monte Carlo displacements or rotations
<P>Perform up to X exchanges (on average) of gas atoms or molecules of the
given type between the simulation domain and the imaginary reservoir every N
timesteps. Also perform M (on average) Monte Carlo displacements or rotations
(for molecules) of gas of the given type within the simulation domain.
M should typically be chosen to be approximately equal to the expected
number of gas atoms or molecules of the given type within the domain,

10
doc/fix_gcmc.txt
View File

@ -15,8 +15,8 @@ fix ID group-ID gcmc N X M type seed T mu displace keyword values ... :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
gcmc = style name of this fix command :l
N = invoke this fix every N steps :l
X = number of exchanges to attempt every N steps :l
M = number of MC displacements to attempt every N steps :l
X = number of exchanges to attempt (on average) every N steps :l
M = number of MC displacements to attempt (on average) every N steps :l
type = atom type to assign to inserted atoms (offset for molecule insertion) :l
seed = random # seed (positive integer) :l
T = temperature of the ideal gas reservoir (temperature units) :l
@ -52,9 +52,9 @@ potential, constant volume, and constant temperature) can be
performed. Specific uses include computing isotherms in microporous
materials, or computing vapor-liquid coexistence curves.
Perform up to X exchanges of gas atoms or molecules of the given type
between the simulation domain and the imaginary reservoir every N
timesteps. Also perform M Monte Carlo displacements or rotations
Perform up to X exchanges (on average) of gas atoms or molecules of the
given type between the simulation domain and the imaginary reservoir every N
timesteps. Also perform M (on average) Monte Carlo displacements or rotations
(for molecules) of gas of the given type within the simulation domain.
M should typically be chosen to be approximately equal to the expected
number of gas atoms or molecules of the given type within the domain,