[gmx-users] Protein-Ligand Complex MD simulation ; Command for Number of Hydrogen bond plo

Justin Lemkul jalemkul at vt.edu
Sun Jan 15 18:51:03 CET 2017

On 1/13/17 10:51 PM, Adarsh V. K. wrote:
> Dear all,
> Protein-ligand complex MD simulation using Gromacs 5.1.4
> Can you please tell me command for Number of Hydrogen bond plot? and
> Other interactions between protein and ligand?

gmx hbond calculates hydrogen bonds.  Select the protein and the ligand to get 
the number of hydrogen bonds between them.



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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