[gmx-developers] Intramolecular distances with g_dist

Martin Hoefling mhoefli at gwdg.de
Fri Jan 20 18:02:40 CET 2012

Hey Folks,

g_dist reads PBC information from the tpr. To calculate intramolecular  
distances, whole molecules and masses from tpr but no PBC treatment  
would be nice.

So far, my workaround is to preprocess trajectories and increase the  
box size with trjconv. Any objections against a small patch  
introducing a -nopbc or -intra switch? If not I would submit it to  
gerrit for the 4.6 release.



Martin Hoefling
Max Planck Institute for Biophysical Chemistry
Theoretical & Computational Biophysics
Am Fassberg 11
37077 Goettingen
Phone: +49 551 201 2314
Fax: +49 551 201 2302
Mail: mhoefli at gwdg.de

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