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 <mailinglist@nachon.net> wrote:

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

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