[AMBER] REMD: What can I do with much larger replicas than the number of processors

From: Zhonghua Xia <zhonghua.xia.helmholtz-muenchen.de>
Date: Wed, 7 Nov 2018 16:22:51 +0100

Dear all,

I want to do T-REMD on my protein (88 AA, 1438 atoms) with TIP3P water box (5938 water molecules), as well as a counterion Cl-. I learn from the tutorial that the number of replicas should be equal to the square root of the total number of atoms. In my case, about 120 replicas…

Any help appreciated! My purpose is certainly to enhance sampling.

Kind regards,
Zhonghua




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Received on Wed Nov 07 2018 - 07:30:04 PST
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