[gmx-users] water and alkanes with Drude oscillators
jalemkul at vt.edu
Tue Jul 22 14:05:06 CEST 2014
On 7/22/14, 4:24 AM, Yana Tsoneva wrote:
> Ok, thanks! And what about my water simulations with SWM4-NDP?
Again, no. The shell code in the publicly available releases of Gromacs assumes
massless shells/Drudes; I had to make a number of changes to get our water model
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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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