[phenixbb] to get dihedral angles for a ligand

[Nigel Moriarty]

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
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>
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-- 
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov