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 -- ================================================== 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 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
