Author Topic: GCMC combination with NpT-MD  (Read 10 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