[gmx-users] Unknown bond_atomtype CAY
jalemkul at vt.edu
Mon Sep 19 21:29:23 CEST 2016
On 9/18/16 10:14 PM, Sameer Edirisinghe wrote:
> Dear Dr. Justin,
> If the bond types have not added, following errors occuring with grompp,
> 1) ERROR 1 [file topol.top, line 108]:
> No default Bond types
> 2) ERROR 2 [file topol.top, line 168]:
> No default Angle types
> 3) ERROR 3 [file topol.top, line 426]:
> No default Ryckaert-Bell. types
> Atom types are seems to be correct as i derived them from atomtype.atp
> If the interaction don't cover by the force field, how can I define them in
> ffbonded.itp file ?
See the manual. Use atom types, not names. If you're adding parameters, be
sure they've been derived properly. If you're still using anything from that
PRODRG topology and trying to force it into OPLS-AA, don't.
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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