Author Topic: GCMC combination with NpT-MD  (Read 176 times)

aemelianova

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GCMC combination with NpT-MD
« on: March 15, 2019, 08:52:50 PM »
Dear Prof. Dubbeldam,

RASPA documentation shows how to perform hybrid MD/MC simulation by a combination GCMC with short NVE MD-run.
Is there any way to set up a combination of GCMC and short MD-run in NpT ensemble (instead of NVT) in RASPA?

Thank you,
Alina




David Dubbeldam

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Re: GCMC combination with NpT-MD
« Reply #1 on: March 23, 2019, 06:26:22 PM »
That move can be simulated with a NVE hybrid-move combined with a volume move.

There is trial-attempt on implementing some NPH-like move with
HybridNPHMoveProbability 0.05
but that is untested and you will have to look at the code whether that actually works and the acceptance rule is correct and modify it if need be.

aemelianova

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Re: GCMC combination with NpT-MD
« Reply #2 on: March 26, 2019, 03:22:00 PM »
Thank you very much for the answer.