Dear OpenBabel developers and community, I am trying to find out a way to print out Cartesian gradients for UFF optimization. In fact I do not even need an optimization, I simply need to have Cartesian UFF gradients for a given geometry. Is it possible to do with OpenBabel? In principle, I have also installed python bindings for OpenBabel. I see that something was mentioned here: https://sourceforge.net/p/openbabel/mailman/message/24756833/
I am not that familiar with C++ and classes. Could you please give me an example how to retrieve the forces for any molecule? Thank you! With kind regards, Yury _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
