[gmx-users] addition of hydronium ion in simulation box
jalemkul at vt.edu
Tue Sep 22 04:09:26 CEST 2015
On 9/21/15 9:49 PM, Padmani Sandhu wrote:
> Hello justin,
> Thanks, actually I want to study movement of protons along the lenght of a
> water channel.
What you need is constant-pH MD, which is not natively supported in GROMACS.
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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