[phenixbb] to get dihedral angles for a ligand
Maia Cherney
chern at ualberta.ca
Thu May 13 16:32:05 PDT 2010
lig.cif is the cif file from elbow (ideal) that I gave in the
refinement. How do I get the model.cif?
Maia
Nigel Moriarty wrote:
> As Patrick correctly stated you should look in the .geo. All the
> geometry information is written there and it is instructive to look
> there. There is, however, an alternative if you wish to get more info
> about a ligand. You can type
>
> phenix.reel lig,cif model.cif
>
> choose "Geometry transfer". You can then compare the ideal and the
> actual values of all of the restraints listed in the CIF restraints
> file. You may have to choose the pull-down menu View->List geometry
> values depending on your version.
>
> Nigel
>
> On Thu, May 13, 2010 at 2:35 PM, Patrick Loll <pat.loll at drexel.edu> wrote:
>
>> ooh ooh ooh--I know this!
>>
>> Look in the .geo file
>>
>> On 13 May 2010, at 5:34 PM, Maia Cherney wrote:
>>
>>
>>> Dear phenixbb,
>>> how to get listed all dihedral angles from a ligand after refinement. (Not ideal cif files, but actual dihedral angles).
>>>
>>> Maia
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>>>
>>
>> ---------------------------------------------------------------------------------------
>> Patrick J. Loll, Ph. D.
>> Professor of Biochemistry & Molecular Biology
>> Director, Biochemistry Graduate Program
>> Drexel University College of Medicine
>> Room 10-102 New College Building
>> 245 N. 15th St., Mailstop 497
>> Philadelphia, PA 19102-1192 USA
>>
>> (215) 762-7706
>> pat.loll at drexelmed.edu
>>
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>>
>
>
>
>
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