Dear all,
two days before I reported about problems with simulating one molecule
in the gas phase. Now I found that Shake doesn't work right and
therefore sander switch some bond lengths. So the bond length are now
right but I have big problems with angle and dihedral classification.
Has anyone experience with simulating one charged particle with one lone
pair in gas phase? I'm happy about every hint I can get.
Kind regards,
Volker
--
Volker Lesch
Institut für physikalische Chemie
Westfälische Wilhelms-Universität Münster
Corrensstrasse 28/30
48149 Münster
Phone: +49-(0)-251-83-29180
Email: volkerlesch.uni-muenster.de
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Received on Wed Jan 16 2013 - 23:30:02 PST
