[gmx-users] pH Replica Exchange

Justin Lemkul jalemkul at vt.edu
Mon Nov 26 15:59:00 CET 2018

On 11/26/18 4:50 AM, Reza Esmaeeli wrote:
> I’m considering Replica Exchange MD for different pH values with GROMACS.
> Any ideas where to start?
> (In the literature, this is usually done using Amber or CHARMM packages)

Start by using AMBER or CHARMM :)

AFAIK, there is no support for anything like this in GROMACS.



Justin A. Lemkul, Ph.D.
Assistant Professor
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Virginia Tech Department of Biochemistry
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