maybe it's a file size issue? how large is the traj file?
On Wed, Oct 14, 2009 at 8:46 AM, Beale, John <John.Beale.stlcop.edu> wrote:
> I am doing an MD run on a protein. For the first 1,000,000 or so steps I
> was able to use ptraj to compute the rms and radius of gyration. Now,
> for some reason, ptraj won't work for rms or radgyr (I am using the same
> input filenames). If I look at the *.out file, there is an error
> notation that says "PRMTOP does not contain %FLAG RADIUS_SET" and one
> that says "WARNING in ptraj(): No input trajectories specified (trajin),
> aborting...".
>
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> The trajin file is definitely in the script.
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> Everything is the same as it was when this was working. Is there a way
> to edit the PRMTOP file to fix the %FLAG RADIUS_SET problem? Why isn't
> ptraj recognizing the trajin file?
>
>
>
> John
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Received on Wed Oct 14 2009 - 07:00:04 PDT
