[gmx-users] grompp does not find atomtype
jalemkul at vt.edu
Fri Jun 27 13:52:05 CEST 2014
On 6/27/14, 2:02 AM, Dawid das wrote:
> 2014-06-27 1:54 GMT+02:00 Justin Lemkul <jalemkul at vt.edu>:
>> If the force field you're using uses U-B angles, you should stick to that.
>> If you don't need the cross-term, just specify ub0 and kub as zero, while
>> leaving sensible values for theta0 and ktheta.
> Well so I did and I still get this error...
Then the error is coming from somewhere else, perhaps directly in the .top
itself, but given that you've posted nothing diagnostic after having fixed
ffbonded.itp, there's nothing anyone can possibly suggest.
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
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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