> I know that Open Babel already has several charge models, but none are > documented currently, and so I have no clue what to do with them except > calculate the values and write them out.
That's probably a matter for me to improve the documentation. Generally people assign charges for force fields or docking - to understand the electrostatic interactions in a molecule without doing a quantum calculation. Mohammad didn't mention that his charge model was developed in part for the GAFF force field atom types. I don't think the preprint is available, but even for Br and I that would likely involve higher-order orbitals, the code seems to work pretty well by approximating Br and I as large '3s' orbitals. IMHO, it's fine to submit a pull request using the 3s functions. -Geoff ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
