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 < [email protected]> 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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