Dear Jim, You can assign RESP charge to small molcules using psikit, and if psi4 implemented AM1-BCC charge you can also assign them to molecules. But I don't know whether it implements AM1-BCC charge.
https://github.com/Mishima-syk/psikit http://forum.psicode.org/t/calculate-the-resp-and-am1-bcc-charges-of-a-molecule/1276 Regards, Kazufumi On Tue, Mar 12, 2019 at 4:23 AM Paolo Tosco <paolo.tosco.m...@gmail.com> wrote: > Dear Jim, > > you can do that quite conveniently using antechamber from the AmberTools > <http://ambermd.org/AmberTools.php> package. > > antechamber takes as input formats PDB, MOL2 and MOL, so it should be > pretty straightforward for you to interface it with the RDKit. > > Please feel free to get back to me off-list if you get into trouble. > > Cheers, > p. > On 03/11/19 18:55, James T. Metz via Rdkit-discuss wrote: > > RDkit Discussion Group, > > I am interested in generating and assigning AM1-BCC charges to small > molecules, > preferably in batch mode. I understand this topic has been discussed > previously, but > has there been RDkit code written to do this? Since this relies on the > results of AM1 > calculations, has anyone perhaps written RDkit code to calculate and > assign the > charges if I have already generated a MOPAC output file by some other > means? > > I greatly appreciate all the capabilities of RDkit, and not to be > off-topic, but if > someone is aware of a non-RDkit way to generate AM1-BCC charges, that > might work > for me. Hence, please let me know. Thank you. > > Regards, > Jim Metz > > > > > > > _______________________________________________ > Rdkit-discuss mailing > listRdkit-discuss@lists.sourceforge.nethttps://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > -- # -*- coding: kzfm -*- http://www.kzfmix.com
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
