[gmx-users] Restart Replica Exchange

Nimesh Jain nimeshjain2010 at u.northwestern.edu
Thu Sep 2 17:12:57 CEST 2010


I was wondering if anyone knows whether it is possible to restart a replica
exchange simulation if it stops during the run. I tried it once before and
got the error that all the replicas should be at the same time step for
replica exchange. When I checked the time step of different replicas, there
was a few 10s of picoseconds difference b/w them. Is there a way to
circumvent this problem and restart replica exchange?

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