Re: [Open Babel] Doing an energ/force calculation with openbabel

[Geoffrey H. <ge...@ge...>]

> Forces on individual atoms will do just fine. I didn't find them in the
> documetation, however. Can you give me a pointer?

Some information is in the OBForceField class with GetCoordinates()
http://openbabel.org/api/2.2.0/classOpenBabel_1_1OBForceField.shtml#8be38bcae14834b6849d777e19885955

You would retrieve the forces through the OBConformerData class:
http://openbabel.org/api/2.2.0/classOpenBabel_1_1OBConformerData.shtml

Hope that helps,
-Geoff