[Towhee-users] Chemical Potential

[Jia Fu <min...@gm...>]

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