Author Topic: GCMC vs MCNPT  (Read 230 times)

mhaeri

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GCMC vs MCNPT
« on: May 02, 2023, 01:14:27 AM »
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

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Re: GCMC vs MCNPT
« Reply #1 on: June 13, 2023, 12:45:10 PM »
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.