[gmx-users] Query: Protein-ligand simulation

[Justin Lemkul]

On 3/14/15 11:17 AM, Priya Das wrote:
> Dear all,
>
> For a protein-ligand simulation, how to confer to the system regarding
> hydrogen bonds. For example if the hydrogen bond is between ligand - N-H
> and Glu 282 , what command should be used?
>

gmx hbond with suitable index groups.

-Justin

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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
http://mackerell.umaryland.edu/~jalemkul

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