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

[Guenter Fritz]

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 
> <guenter.fritz.phenix.ccp4 at gmail.com 
> <mailto: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 
> <mailto:tterwilliger at newmexicoconsortium.org>
> Tel: 505-431-0010
>

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