[gmx-users] high-temperature MD

[Justin Lemkul]

On 10/6/16 3:52 AM, YanhuaOuyang wrote:
> Hi, I want to perform a MD of an IDP, whose temperature is set to 380K. As we
> know, the MD is  equilibrated  firstly at NVT,  then at NPT ensemble and
> production MD at NPT ensemble normally. Does someone know whether the 380K-MD
> can only  perform at NVT ensemble since the temperature(380K) is a high
> temperature? Should I run the MD(380K) at NPT ensemble or at NPT ensemble?
>

380 K is not very high.  What you choose to do needs to be based on whatever 
real-world conditions you want to model.

-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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