[gmx-users] starting temperature equilibration phase

Justin Lemkul jalemkul at vt.edu
Tue Aug 6 19:54:01 CEST 2013

On 8/6/13 1:49 PM, ypca wrote:
> Hello,
> I'm studying a protein in water at 348 K. In the equilibration phase (nvt, 1
> ns) the temperature starts at about 348 K, and i can't see the slowly
> increase of the temperature. I can't understand why the temperature is so
> high at the beginning.
> Could anyone help me?

Your question doesn't make much sense.  If you're studying a system at 348 K, 
then the temperature starting at 348 K and not increasing all sounds right. 
Under the influence of a thermostat, the temperature should oscillate about the 
desired value.  If something is anomalous, please provide better evidence and a 
full .mdp file.



Justin A. Lemkul, Ph.D.
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


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