Hi folks,
I have found that cpptraj, I did not try yet, should do exactly what I want:
"One feature that cpptraj has which is related to this is the ability
to pick out specific frames from a trajectory to write out. For
example, say you want frames 5, 7 through 10, and 17 from trajectory
input.crd to be written as restart files. In cpptraj this can be done
like so:
trajin input.crd
trajout output.rst7 restart 5,7-10,17
Greets,
Oliver
---------- Forwarded message ----------
From: Oliver Kuhn <oak.amber.googlemail.com>
Date: 2011/7/18
Subject: cluster MD trajectory by attribute
To: AMBER Mailing List <amber.ambermd.org>
Dear Amber Users and Developers,
I want to cluster a MD trajectory by a list of given frame numbers that I
derived elsewhere.
In the AmberTools Manual, I find:
"It is now also possible to cluster by attribute, i.e., the
values of time series measured, and will be discussed later."
but i do not find anything more.
How can give ptraj a file containing frame numbers to write this selection?
Thanks for any help.
Greets,
Oliver
--
Oliver Kuhn, Department of Bioinformatics,
Center for Medical Biotechnology, University of Duisburg-Essen,
Universitätsstr. 1-5, 45141 Essen, Germany
phone +49 201 183-3121, oliver.kuhn.uni-due.de
--
Oliver Kuhn, Department of Bioinformatics,
Center for Medical Biotechnology, University of Duisburg-Essen,
Universitätsstr. 1-5, 45141 Essen, Germany
phone +49 201 183-3121, oliver.kuhn.uni-due.de
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Received on Tue Jul 19 2011 - 07:30:02 PDT
