On 6/4/14, 12:48 PM, elham tazikeh wrote:
Dear Justin Thanks for your answer. Based on your answer, I will add following lines to ions.itp file in opls force field: [ moleculetype ]; molname nrexcl ZN 1 [ atoms ]; id at type res nr residu name at name cg nr charge mass 1 Zn2+ 1 ZN ZN 1 2 65.37000 Is my manner true?!
Well, there's one way to find out... I don't have Zn parameters in my version of OPLS-AA; have you added them yourself? -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.