Thank you; I apologize that I never knew one could read in files for
cpptraj (and it's obviously right there in the manual as a flag one can
use)....
On 01/10/2016 12:00 PM, Kenneth Huang wrote:
> 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
>>
>
>
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Received on Sun Jan 10 2016 - 19:30:04 PST
