[gmx-users] fe4s4

Mark Abraham mark.j.abraham at gmail.com
Sat May 28 14:22:39 CEST 2016


Hi,

Very likely, anybody who knows how to do this has already published
literature on what they did, and how well it worked. This would be another
useful place to start searching.

Mark

On Sat, May 28, 2016 at 2:19 PM Nilkanta Chowdhury <nil5two at gmail.com>
wrote:

> will you please guide me. how can I do this?
> On May 28, 2016 5:11 PM, "Justin Lemkul" <jalemkul at vt.edu> wrote:
>
> >
> >
> > 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
> >
> > --
> > ==================================================
> >
> > 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
> > http://mackerell.umaryland.edu/~jalemkul
> >
> > ==================================================
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