[gmx-users] pbc atom

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Aug 24 22:17:12 CEST 2010


> directly. I think you want this (assuming that cols 5,6,7 give you the
> dx,dy,dz, which I believe that they do):
> cat pullx.xvg | grep -v '[#|@]' | awk '{print $1,sqrt($5*$5+$6*$6+$7*$7)}' >
> my.data

Nothing directly harmful of course, but why using three programs for
this? awk will do fine:

awk '/^[^#@]/{print $1,sqrt($5*$5+$6*$6+$7*$7)}' > my.data


Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
Groningen Institute for Biomolecular Research and Biotechnology /
University of Groningen
The Netherlands

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