[gmx-users] Interaction energy between helices

Justin Lemkul jalemkul at vt.edu
Fri Jul 11 00:48:09 CEST 2014

On 7/10/14, 3:02 PM, Natalia Alveal F. wrote:
> Dear Justin,
> i do that you tell me, and when i do mdrun -rerun -deffnm new.tpr, there is
> a error, because
> Can not open file:
> md-energy.xtc

You need to pass a valid file name to the -rerun flag, i.e. the trajectory that 
already exists for which you wish to recalculate energies.  The command above 
would not have produced that error; please always be sure you're providing 
copied and pasted commands rather than retyping what you think you did from memory.



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


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