Hi all,
I have written a bash script to convert my file extension for all x numbers
of the folders that I have.
Now FEW scripts work super fine for me.
Thanks for your patience.
Regards
Akash
Post Doctoral Fellow
University of Milan
On Mon, Apr 4, 2022 at 6:48 PM Aki <biswasakash95.gmail.com> wrote:
> Dear all,
>
> My goal is to change the input files so that I can use FEW to perform a
> 3-trj MD free energy calculation.
>
> As a result, the setup_am1_3trj_MDs file for my system has been altered
> to suit my needs. (I don't need pbs setup, but I need basic batch files to
> be put up)
>
> My equi.pbs files have likewise been converted to equi.sh and I've renamed
> them accordingly inside the command files.
>
> The executable files for the next phase of equilibration and production
> are still in *.pbs format, which I intended to transform to *.sh format
> when I run the command perl $FEW/FEW.pl MMPBSA /home/user/tutorial
> /cfiles/setup_am1_3trj_MDs .
> The files where Amber is installed in my local computer probably have a
> batch file that duplicates the contents of the input info folder, but it
> modifies the extension in order to create an MD am1 folder.
> Please help me locate and fix the input files if you can.
>
> Regards
> Dr. Akash Deep Biswas
> Post Doctoral Fellow
> University of Milan
>
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Received on Tue Apr 05 2022 - 09:00:23 PDT
