[gmx-users] Can I simulate heavy atoms in my system?
jalemkul at vt.edu
Fri Sep 12 14:10:43 CEST 2014
On 9/11/14 9:40 PM, Batdorj Batsaikhan wrote:
> Dear gmx users,
> I want to check interaction between heavy atoms (Hg, Pb etc.) and a protein. Can I simulate heavy atoms in our system? Thank you.
If you can find a force field that adequately describes such systems, sure. The
ones in Gromacs don't, for the simple reason that the MM interpretation of such
species is very poor.
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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