[gmx-users] protein water contacts

[Justin Lemkul]

On 4/1/14, 8:49 AM, pratibha wrote:
> Thank you Justin for your reply.
> Yes I am getting unfolded configurations at higher temperature (loss of
> native contacts and increase in Rg). I have used NPT ensemble.
> Is it that we cannot compare number of contacts at two different
> temperatures using NPT ensemble? Or is there any normalization factor that
> can account for the change in density?
>

Normalize by the volume ratio maybe?

-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 601
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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