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
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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