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GCMC vs MCNPT

Started by mhaeri, May 02, 2023, 01:14:27 AM

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mhaeri

Dear RASPA users,
I am trying to cross-check my molecular densities obtained from MCNPT by redoing it using GCMC ( i.e. replacing the Framework with a box only) .
Does that work in RASPA?
Best
Mas Haer

David Dubbeldam

It is always a good idea to check you solution for consistency and whether the result is correct.
So yes, in general you would take at least two different approaches to confirm you get the correct values.