Hi Tom, thanks a lot. Ahh, I misunderstood that parameter, ..my fault. Worked like a charm :). Best wishes, Guenter

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 mailto:[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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-- Thomas C Terwilliger Laboratory Fellow, Los Alamos National Laboratory Senior Scientist, New Mexico Consortium 100 Entrada Dr, Los Alamos, NM 87544 Email: [email protected] mailto:[email protected] Tel: 505-431-0010