[gmx-users] gibbs free energy calculation

[Justin Lemkul]

On 4/4/18 2:39 AM, Raag Saluja wrote:
> Hi!
>
> 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
> command:
> 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:
>
> /home/justin/Free_Energy/MDP/EM/em_steep_0.mdp
>
>
> 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

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

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