[gmx-users] bonds, angles, and dihedrals in .rtp file format

Justin Lemkul jalemkul at vt.edu
Sat Sep 5 14:31:22 CEST 2015

On 9/5/15 1:35 AM, faride badalkhani wrote:
> Dear Gromacs users,
> I want to know if it is mandatory to add bonds, angles, and dihedrals in
> the .rtp file for a novel residue? According to Gromacs manual you need to
> add atoms and charges, only.

No, bonds are also mandatory.



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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