> In case it's working, how can I make use of it? I am now trying to compute > energy of a periodic, crystalline structure, where I "manually" create bonds > across the PBC, but this results in disaster. Removing the bonds across the > PBC makes it better, but I have no clue whether it's because it works then > and UFF guesses the bonds automatically or because I've got non-bonded atoms.
The code did not get merged into OB-3, but thanks for the prompt, I'll take a look if it can be merged into master for OB-3.1. The pull request / patch is here if you want to try it, although it looks like it needs some touch-ups. https://github.com/openbabel/openbabel/pull/1853 -Geoff _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
