On 6/20/17 10:21 AM, Sergio Manzetti wrote:
Thanks Justin. So it is right to run the simulation without ions, then add
ions, then re-run with ions with the new topolgy?
I wouldn't run a simulation without ions, no.
Please consult a basic tutorial about the conventional steps for doing a
simulation to avoid weird behavior and easily avoidable errors.
-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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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