[gmx-users] inconsistency in obtained temperature values by traj and g_energy tools

Justin Lemkul jalemkul at vt.edu
Fri Jul 11 00:47:08 CEST 2014

On 7/10/14, 12:58 PM, Rasoul Nasiri wrote:
> Is there any other (not g_energy) tools in GROMACS to estimate T properly?

Why is there a need for that when it's one of the normal functions of g_energy? 
  The values produced from the .edr file are the most accurate that you can get 
because it stores energy history, so it is representative of all MD steps, 
unlike most other output.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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


More information about the gromacs.org_gmx-users mailing list