> Is there a way to "freeze" some dihedral angles so they are not rotated when > generating conformers? Or, just as good, a way to specify which dihedrals to > rotate?
Not from the automated conformer routines at the moment (although it could be done with some coding). If you want to scan dihedrals manually, you should try something like this: https://gist.github.com/ghutchis/0d89de9f81157cf1aa9726018d41e8e2 Hope that helps, -Geoff _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
