[phenixbb] elbow, how to get partial charges in mol2 output file?

Nigel Moriarty nwmoriarty at lbl.gov
Tue Aug 5 09:15:10 PDT 2014


You need to actually calculate the partial charges. Currently that can only
be done by using the --opt flag to run the RM1/AM1 semi-empirical QM
method. Add this flag to your eLBOW job and the partial charges will be
included in the output files.



On Tue, Aug 5, 2014 at 8:05 AM, Florian Nachon <mailinglist at nachon.net>

> Dear phenixbbers,
> The partial charges are not written in mol2 output files generated by
> elbow. Is there any way to change that behavior?
> Probably by editing tripos_mol2_writer.py?
> Thanks for helping.
> Florian
> --
> La chance ne sourit qu'aux esprits bien préparés. Louis Pasteur
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Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov
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