[gmx-users] addition of hydronium ion in simulation box

Justin Lemkul 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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