[gmx-users] Gromacs energy in kcal/mol

Justin Lemkul jalemkul at vt.edu
Wed Aug 10 14:42:14 CEST 2016

On 8/10/16 8:36 AM, Nikhil Maroli wrote:
> Dear users,
> By default, Gromacs gives energy in KJ/mol,is it possible to get energy in
> kcal/mol so that i can save some time for converting energy from KJ/mol to
> kcal/mol

If you modify the code, sure, but otherwise GROMACS is only going to do what it 
always does - use SI.



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


More information about the gromacs.org_gmx-users mailing list