[gmx-users] Building topologies manually

[Vy Phan]

Dear Justin,
I am so thankful for your reply.
I still do not know how I can build the topology for the [image: $\gamma$]
-Glu.
I want to use gromos force field 54a7. Could you give some more guideline?

Tuong Vy

2015-05-28 5:27 GMT+09:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> 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
>
> --
> ==================================================
>
> 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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