[gmx-users] Extracting Energy of Individual Molecules From Energy File

Justin Lemkul jalemkul at vt.edu
Mon Mar 27 18:58:18 CEST 2017

On 3/27/17 9:20 AM, Kelechi Okoroafor wrote:
> Hello, All.
> Please is it possible to extract the different components of energy (i.e.
> Bond, Angle, Coulombic and LJ) for individual molecule from the *.edr file?

Not from the .edr file, but if you extract the coordinates of that molecule from 
the trajectory, create a matching .tpr, and use mdrun -rerun to compute the 



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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