> as follows: I loaded gaussian log files (results from DFT geometry > opt.) of molecules with conjugated bonds into avogadro for > visualization, and some of the double bonds did not show up or were > misplaced leading to obscure depictions such as 3-valence C or 2-valence > N.
I wrote the bond perception code, and I do lots of DFT calculations on conjugated molecules. So I'd be interested in an example or two to test. Certainly, I can modify the Open Babel code for the 2.3.1 release. Best regards, -Geoff ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2d-c2 _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
