[gmx-users] docking

Justin Lemkul jalemkul at vt.edu
Sun Feb 21 21:25:35 CET 2016

On 2/21/16 4:14 AM, Negar Parvizi wrote:
> Thank you so much for your help.
> Should  I use protein-ligand complex tutorial for MD simulation of docked complexes?

Unless the "ligand" is a polypeptide or some other biological molecule that is 
described in the force field, yes, that's pretty much the exact case for which 
the tutorial is designed.



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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