In my experience, it's as simple as-
cd $PBS_O_WORKDIR
cd A/
$AMBERHOME/bin/cpptraj -i analysis.ptraj
Where the relevant commands you'd want to run are all located in
analysis.ptraj.
Best,
Kenneth
On Sun, Jan 10, 2016 at 12:12 AM, Robert Molt <rwmolt07.gmail.com> wrote:
> Good evening,
>
> I wish to write a PBS script to analyze many trajectories using cpptraj.
> However, I do not know how to load a list of commands into cpptraj after
> opening cpptraj from a submission script (as one normally types the
> analysis commands after it begins execution).
>
> I apologize if this is more a computer science question to which I ought
> know the answer than Amber. I have not been successful in searching the
> Amber forums for an answer using a string of "cpptraj PBS" and the like
>
> --
> Dr. Robert Molt Jr.
> r.molt.chemical.physics.gmail.com
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Ask yourselves, all of you, what power would hell have if those imprisoned
here could not dream of heaven?
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Jan 10 2016 - 09:30:03 PST
