On 10/10/14 7:36 AM, Kester Wong wrote:
Hi Mark, I think it was due to the charged groups in my temp. coupling setting; I had the H3O cation(s) and Cl anion(s) grouped separately: tc-grps = GRA SOL H3O Cl- ; Time constant (ps) and reference temperature (K) tau-t = 0.5 0.5 0.5 0.5 ref-t = 300 300 300 300 Calculations run fine once I grouped the ions together, or water+ions.
You shouldn't couple ions separately from the solvent; that's just not stable. -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.
