Problem with keywords
- Ojaghlou
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8 years 8 months ago #31
by Ojaghlou
Dear Cassandra-Developer, dear users,
I am really new in MC simulation and recently I started to use Cassandra. I am trying to simulate the SPC/E water in GCMC ensemble. I studied the Examples in these two ensembles, but I could not understand some keywords and they were not in a user-guide.
# Zig_By_Omega_Info
1.0
# Bond_Prob_Cutoff
1.0E-10
I would appreciate if you could help me.
Kind Regards,
Neda
I am really new in MC simulation and recently I started to use Cassandra. I am trying to simulate the SPC/E water in GCMC ensemble. I studied the Examples in these two ensembles, but I could not understand some keywords and they were not in a user-guide.
# Zig_By_Omega_Info
1.0
# Bond_Prob_Cutoff
1.0E-10
I would appreciate if you could help me.
Kind Regards,
Neda
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- emarin
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8 years 8 months ago #32
by emarin
Hello Neda,
The keyword Zig_By_Omega is used exclusively in Grand Canonical simulations when fugacity is used instead of chemical potential. It represents the ratio of the ideal gas configurational integral of a given molecule to the volume associated to the generealized coordinates of a single molecule. For reference, you can take a look at Mol Phys, 1999, Vol 96, No 9, 1375 - 1390. Please note that there are known issues with the GCMC code in the current release. We anticipate releasing a new version in early September that will resolve these issues.
The second keyword is not currently supported in the code and could be removed safely.
Please let us know if you have more questions!
The keyword Zig_By_Omega is used exclusively in Grand Canonical simulations when fugacity is used instead of chemical potential. It represents the ratio of the ideal gas configurational integral of a given molecule to the volume associated to the generealized coordinates of a single molecule. For reference, you can take a look at Mol Phys, 1999, Vol 96, No 9, 1375 - 1390. Please note that there are known issues with the GCMC code in the current release. We anticipate releasing a new version in early September that will resolve these issues.
The second keyword is not currently supported in the code and could be removed safely.
Please let us know if you have more questions!
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