[gmx-users] Building topologies manually
jalemkul at vt.edu
Wed May 27 22:28:04 CEST 2015
On 5/27/15 9:41 AM, Vy Phan wrote:
> Dear Gromacs Users,
> I want to simulate the protein s-glutathionylation. The problem is how to
> build the topologies for glutathione ([image: $\gamma$]-Glu-Cys-Gly).
> Could someone give me some suggestion and experiences?
This should be simple to piece together from existing building blocks, but the
particular details depend on the force field you're using. That's a key
component to the process.
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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