[gmx-users] Can I simulate heavy atoms in my system?

Justin Lemkul 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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