[gmx-users] Add new window for MBAR calculation

Александр Лашков alashkov83 at gmail.com
Wed Dec 11 07:17:33 CET 2019


Dear colleagues. I use the MBAR algorithm to process the results of an
alchemical conversion in GROMACS. If I find a bad states overlaps, is it
possible to add a new window  without fully recomputind MD simulation for
all windows?
Best regards,
Alexander Lashkov


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