[gmx-users] NMR restrained MD
jalemkul at vt.edu
Mon Sep 9 23:43:46 CEST 2013
On 9/9/13 5:37 PM, Rama Krishna Koppisetti wrote:
> Hi Justin,
> I merge two molecules as a single molecule type. Now I'm trying to do
> energy minimization of the system, getting errors like
> Fatal error: [file topol.top, line 55130]:
> No default Proper Dih. types
> Any idea for this type of errors.
The force field does not have parameters for whatever dihedral is listed on line
55130 in the topology.
Justin A. Lemkul, Ph.D.
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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