On Nov 25, 2011, at 1:52 PM, Ian Kirker wrote: > As far as I can tell from the OpenBabel source, it should read (Mulliken) > charges from .log files but not from formatted checkpoint files. Charge > information *is* contained in both, but the fchk format reader doesn't seem > to contain any code to read it in from fchks as far as I saw.
If you can point me to the sections of the fchk which contain partial charges, I'm happy to add them -- it's really easy. (For example, do ESP or other formal charges show up in the fchk?) > (I can't help thinking this is a thing that could stand to be a bit > easier/more intuitive to do. Maybe some sort of "Add Labels..." option under > the View menu?) That's a good suggestion. I've long had a ToDo item to add a "Hide Hydrogens" option under the view menu too. Sadly, right now, it's too many features, not enough time. Fortunately, more help is coming soon. -Geoff ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, 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-novd2d _______________________________________________ Avogadro-Discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
