[gmx-users] REMD--how to determine the temperature distribution

Christopher Neale chris.neale at alum.utoronto.ca
Mon Apr 25 19:21:03 CEST 2016

There are many published approaches. Here is the one that I use: http://origami.phys.rpi.edu/racc/rate_of_acceptance.php
Another example is here: http://folding.bmc.uu.se/remd/

From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of YanhuaOuyang <15901283893 at 163.com>
Sent: 25 April 2016 10:36
To: gmx-users at gromacs.org
Subject: [gmx-users] REMD--how to determine the temperature distribution

Dear all,
        I am going to run a REMD of a protein(explicit solvent) in NVT ensemble with gromacs, but I have trouble in determining a optimum temperature  distribution.Can anybody know the ways to determine the temperature?
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