[gmx-users] about problem running script for Gibbs free energy simulation

[Justin Lemkul]

On 4/16/20 1:47 PM, lazaro monteserin wrote:
> Dear Lemkul
>
> Thank you very much for the recommendation.
>
> I tried each step but separate and you were right I was missing the .gro in
> my directory.
>
> Now the script should work. But I am still unsure of how to declare the
> location of my file in the environmental variable $FREE_ENERGY and $MDP. Do
> you have any suggestions.

$FREE_ENERGY is the top-level directory where you are executing the script:
> The location of my file is /home/Lazaro/tutorial_gromacs

$MDP is where you have all the .mdp files stored.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
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