> Does obabel sample dihedral angles from the input file, or does it sample > from the new dihedral angles?
It samples from the initial geometry. What do you mean by "new dihedral angles?" The presumption of most conformer generation tools is that the set of rotatable bonds is fixed. -Geoff ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
