I can't update the AmberTools. Could you tell me what else would need to be
in the script for use with regular ptraj?
On Tuesday, October 21, 2014, Jason Swails <jason.swails.gmail.com> wrote:
> On Tue, Oct 21, 2014 at 5:54 PM, D.A. Ragland <debra.ragland.gmail.com
> <javascript:;>>
> wrote:
>
> > Hello,
> >
> > I am trying to compose a simple submission script to run a batch job
> using
> > ptraj on the school's LSF cluster, however I've run into a signal 11
> > segmentations error that I don't know how to correct. Could anyone give
> > this a quick looksee to see what may be missing or where I went wrong?
> >
>
> Since you didn't give us the input file, we don't know what you tried.
>
> However, I recommend trying cpptraj instead of ptraj (and update to
> AmberTools 14), since it takes almost the same input as ptraj (only a few
> commands are different), and it has replaced ptraj as the actively
> developed analysis program.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
> _______________________________________________
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>
--
Debra Ragland
B.S. Chemistry
Ph.D. Candidate
UMass Medical School
Graduate School of Biomedical Sciences
Basic Biomedical Sciences Program
Schiffer Lab LRB 970M
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Received on Tue Oct 21 2014 - 17:30:03 PDT
