[gmx-users] Protein comparison

Justin Lemkul jalemkul at vt.edu
Sun Nov 16 19:13:20 CET 2014

On 11/16/14 4:43 AM, md kashif wrote:
> Dear all
>   I have protein pdb file and protein+ligand pdb file generated after
> docking. How can I compare them by using gromacs?

Gromacs is used to perform simulations.  So you need to define what "compare" 
means in terms of something that can be observed using a dynamical simulation.



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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