[AMBER] relaxation time CphMD

From: Arjun Sharma <arjunsharma83.gmail.com>
Date: Fri, 13 Nov 2015 09:03:55 -0600

Dear Jason,

Iím 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 donít 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 ?

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Received on Fri Nov 13 2015 - 07:30:04 PST
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