On 3/29/16 5:40 PM, xy21hb wrote:
Dear all, I am patching cetyltrimethylammonium bromide (ctab) by cgenff for CHARMM36 force field in GROMACS. However, it always gives the wrong error message, saying that the number of atoms does not match the .top. I wonder what could be the reason for this problem.
Usually this means your residue name is specified incorrectly. Check that your command line, .mol2, and RESI specification match.
Attached are .mol2 and .str files.
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-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.
