AMBER Archive (2005)

Subject: AMBER: ptraj8: trajectory windows

From: Anselm Horn (Anselm.Horn_at_biochem.uni-erlangen.de)
Date: Tue Feb 22 2005 - 11:16:13 CST

Dear all,

I have a question regarding 'ptraj' of the Amber8 distribution:

With the new correlation and fluctuation facility of ptraj one can calculate
e.g. the distance matrix of all C_alpha atoms averaged over the complete
trajectory. Is it also possible to automatically compute and output a number of
distance matrices over consecutive trajectory windows of defined size in one
single ptraj call?

Although I'm rather convinced that this is not possible (at least without
digging into the source code), I wanted to ask you before I start invoking ptraj
repeatedly.

Any hints are welcome.

Regards,

Anselm 

-- 
Abteilung f. Bioinformatik
Institut f. Biochemie
Friedrich-Alexander-Universitaet Erlangen-Nuernberg
Fahrstrasse 17
91054 Erlangen
Tel.: +49-9131-85-24682
Germany

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