[gmx-users] gibbs free energy calculation
jalemkul at vt.edu
Wed Apr 4 14:31:29 CEST 2018
On 4/4/18 2:39 AM, Raag Saluja wrote:
> Thank you for your previous reply. You were right, my file was getting
> modified. I had not saved the page directly but had copy-pasted it in a
> textedit file.
> I am again stuck, though. I was trying to run job_0.sh and when I gave the
> gmx grompp -f $MDP/EM/em_steep_$LAMBDA.mdp -c
> $FREE_ENERGY/Tubulin/1TUB_processed.gro -p $FREE_ENERGY/Tubulin/topol.top
> -o min$LAMBDA.tpr
> I got the following error:
> Source code file: /Applications/gromacs-5.0.6/src/gromacs/fileio/futil.cpp,
> line: 545
> File input/output error:
> Could you please help me?
Looks like you've copied directly from my tutorial without actually
changing the path that points to the file on your actual system.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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