Hi Guenter,
You can supply the ligand file as a cif file. You can also use the command:  
cif_def_file_list=my_cif_file.cif to add a cif restraints file.  Let me know if that doesn't do it!
All the best,
Tom T

On Fri, Jan 22, 2021 at 3:00 AM Guenter Fritz <guenter.fritz.phenix.ccp4@gmail.com> wrote:

Dear all,

I would like to run phenix.ligandfit with a cif file I have already generated with acedrg or grade.

This is not really required, just for comparison reasons. Would be nice.

There is the parameter

cif_already_generated = False / True

But how do I define the cif file?

Many thanks and best regards!

Guenter


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--
Thomas C Terwilliger
Laboratory Fellow, Los Alamos National Laboratory
Senior Scientist, New Mexico Consortium
100 Entrada Dr, Los Alamos, NM 87544
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