While it's possible to change the force field with the -gen3d option, most people don't.
I think for 3.0 it might be nice to: - Use MMFF94s (i.e., the one with planar aromatic nitrogens) - Use a default dielectric constant of ~4.0 In my testing #1 helps a bit - and #2 at least doesn't hurt when comparing to experimental crystal structures. Thoughts? -Geoff _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
