[gmx-users] Free energy calculation, Methane in water tutorial

Justin Lemkul jalemkul at vt.edu
Fri Sep 2 13:27:35 CEST 2016

On 9/2/16 7:09 AM, Sun Iba wrote:
> Hello dear users
> I am following Justin's tutorial for free energy calculation of Methane in
> water. I have downloaded the job.sh file and trying to run it in terminal
> using: sh job.sh but it is giving following error:
> Program mdrun, VERSION 5.0
> Source code file:
> /home/corona2/Downloads/gromacs-5.0/src/gromacs/fileio/gmxfio.c, line: 513
> Can not open file:
> min0.tpr
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
> Please help me with error.

grompp failed to produce the .tpr file.  Use the screen output to figure out why.



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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