[gmx-users] simulation at different temperature

Justin Lemkul jalemkul at vt.edu
Thu Jul 6 14:25:27 CEST 2017

On 7/6/17 1:15 AM, Alex Mathew wrote:
> Dear Justin,
> Thanks for the reply, Could you tell me what is the unique purpose of the
> REMD and where I can learn it from basics?

A simple web search will come up with numerous review articles.

The higher temperature replicas allow for more frequent barrier crossings to 
improve conformational sampling.  With adequate sampling and exchanges, your 
ground state replica, while discontinuous in temperature space, provides a 
richer conformational ensemble than one would normally get with brute-force MD 
at a constant temperature.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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