AMBER Archive (2006)

Subject: AMBER: ptraj mask question

From: Vlad Cojocaru (
Date: Thu Jan 12 2006 - 04:50:37 CST

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?


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

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