> > OBMol.ConnectTheDots() followed by OBMol.PerceiveBondOrders(). See API > at http://openbabel.org/api/2.2.0/classOpenBabel_1_1OBMol.shtml >
This is exactly what I need, THANKS! > > When I set up the force field, I can get the energy with FF.Energy(). Is > > it possible to get the gradient with respect to nuclear/atomic > > coordinates. Something like this must be available for use in > > openbabels internal structure optimizers. > > I will leave this to the others. Also I think you have a separate > email on this topic. Yes, sorry about that. I thought the first mail didn't go through as I wasn't subscribed at the time. Best regards Troels Kofoed Jacobsen ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
