[gmx-users] gibbs free energy calculation

Raag Saluja saluja.raag at gmail.com
Wed Apr 4 08:39:47 CEST 2018


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?



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