[gmx-users] Building metalloprotein topology?

Justin Lemkul jalemkul at vt.edu
Tue Nov 1 13:19:26 CET 2016

On 11/1/16 7:46 AM, Timofey Tyugashev wrote:
> I want to model a metalloprotein with a Fe-containing cofactor coordinated by
> several cysteine residues. I have obtained FF parameters for the cluster.
> What is the proper procedure for building the correct input for GROMACS 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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