Florian
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.
Cheers
Nigel
On Tue, Aug 5, 2014 at 8:05 AM, Florian Nachon
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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