[gmx-users] grompp does not find atomtype

Justin Lemkul 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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