[gmx-users] NMR restrained MD

Justin Lemkul 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.
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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