GCMC combination with NpT-MD

[ae213]

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]

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.

[ae213]

Thank you very much for the answer.