[phenixbb] phenix.ligandfit, specifiy already generated cif file

Tom Terwilliger tterwilliger at newmexicoconsortium.org
Fri Jan 22 04:37:12 PST 2021

Hi Guenter,
You can supply the ligand file as a cif file. You can also use the
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 at 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
Email: tterwilliger at newmexicoconsortium.org
Tel: 505-431-0010
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