On 3/18/14, 1:32 PM, Gmail2 wrote:
Dear Justin, Did you provide/add the parameters for Zn bound to OH- (hydroxide ion) and Zn bound to H2O (water) in updated CHARMM36 ff? For example, this state is important for some structures. E.g. Carbonic anhydrase.
No. We don't have any special parameters for such interactions. Sounds better suited to QM, anyway :)
-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.
