On 9/6/13 12:48 PM, Golshan Hejazi wrote:
Dear Rafael,
Thanks for your reply.
Yes, I did follow the link. This means that the system is not equilibrated
well. I tried to perform some more minimization but it seems that steepest
decent have already minimized it well.
Therefore I decided to perform MD at lower T. I tried 5ns of NVT simulation at
20K and another 5ns at 50K. But still as soon as I turn on the barostate ...
the simulation crashes.
Do you have any other suggestion?
There are numerous things that could be going wrong, but without a full .mdp
file it's hard to guess. Further, have you done any validation of your topology
prior to this run?
-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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