[gmx-users] water and alkanes with Drude oscillators

Justin Lemkul 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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