[AMBER] Temperature-Based Replica Exchange: Number of Replicas

From: Jason Ku Wang <jwang198.stanford.edu>
Date: Wed, 21 Mar 2018 16:15:12 -0700

Hi AMBER community!

I'm interested in running temperature-based replica exchange for a soluble
protein of ~140,000 atoms in a periodic box with explicit solvent.

I'm having trouble determining the number of replicas and the corresponding
temperature distribution. Are there any resources/protocols that you have
found helpful for determining the temperature distribution?

Furthermore, how does one know that a given temperature distribution is a
good one?

Thanks in advance!
Jason Wang
Stanford University, Class of 2018
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Received on Wed Mar 21 2018 - 16:30:02 PDT
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