[Towhee-users] Chemical Potential
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marcus_martin
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From: Jia Fu <min...@gm...> - 2008-01-03 18:21:30
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Dear towhee users, I would like to simulate hydrogen adsorption in zeolites. Now I use=20 towhee-4.16.8. But I run into trouble when using single-box NPT ensemble = to calculate chemical potential, which I have to provide for grand = canonical ensemble. My question is,=20 1. Which 'cbmc_setting_style' should I use in calculating the chemical = potential? In the last mail, Mr. Martin said his current favorite is the = Coupled to pre-nonbond with Martin and Frischknecht to calculate = chemical potential, and in the towhee manaul,it said that 'widom ideal' = sets up all of the configurational-bias variables according to a general = set of default values using the 'ideal' generation styles in such a = manner that the chemical potential is computed correctly using the = normal widom insertion. Does it mean other cbmc_setting_styles not use = normal widom insert method or can't get right result? Are there much = differences, if I use 'default ideal' instead of 'Martin and = Frischknecht' to calculate hydrogen chemical potential? Then should I = use the same setting for GCMC studying? 2. Towhee manual says when I use GCMC simulation, I should use the real = chemical potential for 'chempot', the CB chemical potential. What does = this mean? Does it mean I should use the 'total Gibbs chemical = potential' in the towhee stand output as input chemical potential for my = GCMC simulation or just =A6=CCdensity?=20 Best Regards, Paul |