> 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 ------------------------------------------------------------------------------ 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
