Dear Jason,
I’m trying to optimize the relaxation time in explicit solvent CpHMD. Is there anyway I can know at what production run (step #) the monte carlo exchange takes place ? I don’t see that information in cpout file. I want to see how long it takes for the system to completely relax after each monte carlo step ( potential energy degradation overtime plot would be useful). Could you suggest a way to check this ?
Thanks.
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Received on Fri Nov 13 2015 - 07:30:04 PST
