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Messages - extremesonic01

General / Very beginner question
May 22, 2023, 07:29:07 PM

I never tried MC or RASPA before, and now I'm trying to learn raspa. I just tried some examples and tutorial during last few weeks, and I'm trying to set up my own MC simulation using RASPA adsorption of Co2 and H2O on some MOF structure for adsorption isotherm.

I prepared some input cif files from vasp. Then look for force field, found one publication:
Authors kindly provided force field parameters in supplementary files:

Now, I need to prepare pseudo atom, force field mixing rules, and force field files. But I'm not sure how should I use these parameters of supplementary files of the paper to input force field files. Should I need to write e/kb and sigma values to force field mixing rules? Or force field?

For pseudo atom file, I write down almost all data per each atoms from googling except charge. I'm not sure how could I determine the charge value for pseudo atom. Is this should be "partrial charge" values provided by supplementary file?