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 Mon Apr 04 2022 - 10:00:02 PDT
