[gmx-users] gibbs free energy calculation

[Mark Abraham]

Hi,

That just means that that file doesn't exist, so something about your
procedure is wrong. Find what files do exist, and where, and how that
doesn't match the script.

Mark

On Wed, Apr 4, 2018 at 8:40 AM Raag Saluja <saluja.raag at gmail.com> 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?
>
>
> Regards,
>
> Raag
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