[gmx-users] cgenff CTAB

[Justin Lemkul]

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.

The list does not accept attachments.  If you need to share files, upload them 
somewhere and provide a URL.

-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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

==================================================