[gmx-users] Problem in Replica Exchange
David van der Spoel
spoel at xray.bmc.uu.se
Tue Aug 3 17:11:36 CEST 2010
On 2010-08-03 17.08, Nimesh Jain wrote:
> I am doing a replica exchange simulation with 8 replicas. I was looking
> at my data and I observed that a couple of replicas are around 10 and 20
> ns ahead of everything else. Is it normal or is this wrong ?
> Please let me know.
What frequency of exchange do you use?
Please give mdrun command line
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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