[gmx-users] cgenff CTAB
jalemkul at vt.edu
Tue Mar 29 23:42:36 CEST 2016
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 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
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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