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

[lazaro monteserin]

Dear Dr. Lemkul I fix it. It works now. Thank you very much

El jue., 16 de abr. de 2020 a la(s) 19:48, lazaro monteserin (
lamonteserincastanedo at gmail.com) escribió:

> Ah let me fix that and try again. I will let you know how it goes. Thank
> you very much for all the help
>
> On Thu, Apr 16, 2020 at 4:23 PM Justin Lemkul <jalemkul at vt.edu> wrote:
>
>>
>>
>> On 4/16/20 3:20 PM, lazaro monteserin wrote:
>> > 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?
>>
>> No, but you've got a typo of "MPD" and "mpd" in place of "MDP" and "mdp"
>> that is probably your issue. And you don't need the leading slash before
>> $FREE_ENERGY in the definition of $MDP.
>>
>> -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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>