On 3/23/16 1:42 PM, gozde ergin wrote:
Hi everybody, I would like o run ammonium sulphate solution with CHARMM force field in GROMACS. pdb2gmx is not working because the residue type is LIG. I tried to use swissparam and paramchem website however both do not support the inorganic sulphate and ammonium explicitly. Is there any other easy way to get the ammonium sulphate input parameters with CHARMM force field for Gromacs ?
It should be straightforward to derive suitable parameters by analogy from the existing model compounds in the force field, e.g. methylammonium and methylsulfate.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 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.
