Hi,
At the moment you can't apply math operations to data sets in cpptraj
(although this functionality is tentatively planned for the next release).
You can however, simply calculate all phi/psi torsions with the
'multidihedral' command, e.g.:
multidihedral M0 phi psi out phipsi.dat
This will put all phi/psi torsions into columns in phipsi.dat; you could
then pretty easily write a script to do what you want.
Hope this helps,
-Dan
On Mon, Dec 9, 2013 at 9:26 AM, Andre C. Stiel <andre.stiel.tuebingen.mpg.de
> wrote:
> hi, is there a simple way to do math automatically on a dataset in ptraj.
> Like, for example, generating phi-psi-angles for all residues over all
> frames and then for every residue
> subtract the first frame angles, to have only the difference and look
> for major changes?
> Thanks
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Mon Dec 09 2013 - 09:00:03 PST
