AMBER: ptraj mask question

From: Vlad Cojocaru <Vlad.Cojocaru.eml-r.villa-bosch.de>
Date: Thu, 12 Jan 2006 11:50:37 +0100

Dear ambers,

   I know this question might sound trivial but .. I would like to
calculate the atomicfluct with ptraj for all heavy atoms in my protein
(461 residues) from a trajectory that contains waters and ions also ...

So, the mask ":1-461.~H*" doesn't work because "~" means NOT thus also
negating the :1-461 ... Is there a way to do this without saving a
different trajectory stripped of waters and ions?

Best
vlad 


-- 
Dr. Vlad Cojocaru
EML Research gGmbH
Molecular and Cellular Modeling Group
Schloss-Wolfsbrunnenweg 33
69118 Heidelberg, Germany
Phone: +49-6221-533266
Fax: +49-6221-533298
e-mail: Vlad.Cojocaru.eml-r.villa-bosch.de
http://projects.villa-bosch.de/mcm/people/cojocaru/
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Received on Fri Jan 13 2006 - 06:10:05 PST
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