[gmx-users] fe4s4

Justin Lemkul jalemkul at vt.edu
Sat May 28 13:40:59 CEST 2016

On 5/28/16 3:59 AM, Nilkanta Chowdhury wrote:
> Hello friends,
>                       I want to simulate a protein  molecule boud with a
> Fe4S4 molecule, in gromacs. How do i generet the topology og this fe4s4
> molecule.

You need to obtain/derive parameters for it.  That's not a simple species to 
deal with.



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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