[gmx-users] Building topologies manually

[Justin Lemkul]

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

-- 
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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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