Am Dienstag, 10. Januar 2006 23:03 schrieb Holly Freedman:
> hi AMBER help,
>
> I ran the following command in ptraj:
>
> trajin ../traj
> matrix dist .1-624 out distances
>
> I was expecting to get a matrix of interatomic distances for each atom
> in the specified mask and each frame in the trajectory, but I got only
> one matrix for each atom in the mask. Is ptraj averaging these
> distances over all frames in the trajectory? (This would be nice in fact
> for my purpose)
Yes, you get the average as output.
Best regards
Holger
>
> Thanks,
> --Holly
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--
++++++++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
Juniorprofessur fuer Molekulare Bioinformatik
J.W. Goethe-Universitaet
Fachbereich Biowissenschaften
Institut für Zellbiologie und Neurowissenschaft
Marie-Curie-Str. 9
60439 Frankfurt/Main
Germany
Tel.: (+49) 69-798-29411; Fax: (+49) 69-798-29464
Email: gohlke.bioinformatik.uni-frankfurt.de
URL: http://www.uni-frankfurt.de/~hgohlke
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Received on Thu Jan 12 2006 - 06:10:05 PST
