> generate EEM charges via the OB API? I did a quick Java implementation > and the results weren't too encouraging, so I was hoping to check > another implementation
Good question. I was thinking of creating an EEM charge model, which I just added to trunk. I have a test set of a few thousand organics, and I'll benchmark it later this afternoon. My group tried deriving a "super EEM" using Open Babel atom typing and bond increments. The problem was that you could parameterize well to minimize average error in partial charge (vs., ESP-derived quantum charges) but the dipole moments would be bad. We tried a bit to balance the fit and came away unsatisfied. At some point, I'll probably clean up that code and make it available. -Geoff ------------------------------------------------------------------------------ Centralized Desktop Delivery: Dell and VMware Reference Architecture Simplifying enterprise desktop deployment and management using Dell EqualLogic storage and VMware View: A highly scalable, end-to-end client virtualization framework. Read more! http://p.sf.net/sfu/dell-eql-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
