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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>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) <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 performed. Specific uses include computing isotherms in microporous
materials, or computing vapor-liquid coexistence curves. materials, or computing vapor-liquid coexistence curves.
</P> </P>
<P>Perform up to X exchanges of gas atoms or molecules of the given type <P>Perform up to X exchanges (on average) of gas atoms or molecules of the
between the simulation domain and the imaginary reservoir every N given type between the simulation domain and the imaginary reservoir every N
timesteps. Also perform M Monte Carlo displacements or rotations timesteps. Also perform M (on average) Monte Carlo displacements or rotations
(for molecules) of gas of the given type within the simulation domain. (for molecules) of gas of the given type within the simulation domain.
M should typically be chosen to be approximately equal to the expected 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, number of gas atoms or molecules of the given type within the domain,

10
doc/fix_gcmc.txt
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@ -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 ID, group-ID are documented in "fix"_fix.html command :ulb,l
gcmc = style name of this fix command :l gcmc = style name of this fix command :l
N = invoke this fix every N steps :l N = invoke this fix every N steps :l
X = number of exchanges 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 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 type = atom type to assign to inserted atoms (offset for molecule insertion) :l
seed = random # seed (positive integer) :l seed = random # seed (positive integer) :l
T = temperature of the ideal gas reservoir (temperature units) :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 performed. Specific uses include computing isotherms in microporous
materials, or computing vapor-liquid coexistence curves. materials, or computing vapor-liquid coexistence curves.
Perform up to X exchanges of gas atoms or molecules of the given type Perform up to X exchanges (on average) of gas atoms or molecules of the
between the simulation domain and the imaginary reservoir every N given type between the simulation domain and the imaginary reservoir every N
timesteps. Also perform M Monte Carlo displacements or rotations timesteps. Also perform M (on average) Monte Carlo displacements or rotations
(for molecules) of gas of the given type within the simulation domain. (for molecules) of gas of the given type within the simulation domain.
M should typically be chosen to be approximately equal to the expected 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, number of gas atoms or molecules of the given type within the domain,