[gmx-users] Bond energy doesn't appear in gromacs rerun

Justin Lemkul jalemkul at vt.edu
Wed Aug 7 20:11:50 CEST 2013

On 8/7/13 2:09 PM, Golshan Hejazi wrote:
> Hello everyone,
> I am doing single point energy calculation for a certain configuration of a molecule using rerun option of gromacs. But in the energy output, there is no Energy term related to BOND.
> Do you know why?

Are you using constraints?



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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