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

[lazaro monteserin]

But how do I declare this in the script?

I have try for example:

FREE_ENERGY="/home/Lazaro/tutorial_gromacs" and then
MPD="/$FREE_ENERGY/mpd"

Using the " "

But stills it doesn't work. I have all my .mdp files stored in a directory
called "mdp" inside the directory "tutorial_gromacs".

Am I making  a syntax mistake here?

Kindly,

Lazaro

El jue., 16 de abr. de 2020 a la(s) 16:02, Justin Lemkul (jalemkul at vt.edu)
escribió:

>
>
> 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
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Office: 301 Fralin Hall
> Lab: 303 Engel Hall
>
> Virginia Tech Department of Biochemistry
> 340 West Campus Dr.
> Blacksburg, VA 24061
>
> jalemkul at vt.edu | (540) 231-3129
> http://www.thelemkullab.com
>
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