[phenixbb] how to define a molecule in two rigid_body

Ralf Grosse-Kunstleve rwgrosse-kunstleve at lbl.gov
Fri May 4 17:09:41 PDT 2012


We do have torsion angle parameterization in phenix, but from the user
level you can only use it in torsion-angle simulated annealing.
What kind of refinement (?) to you want to do?
Ralf

On Fri, May 4, 2012 at 4:46 PM, CPMAS Chen <cpmasmit at gmail.com> wrote:

> Dear Colleagues,
>
> First, I would say sorry to bother your guys at Friday evening. :)
>
> I have a molecule which has two rings connected by a single bond. I would
> like this two rings freely rotate around the single bond, but keep each
> ring conformation fixed (as there are sidechains connected to each ring).
> Could you help me do this rigid_body definition, or suggest a better idea
> to do so in phenix?
>
> Regards and Thanks!
>
>
> Charles Chen.
>
> %%%%%%%%%%%%%%%%%%%%%
>
> University of Pittsburgh School of Medicine
>
> Department of Aneshesiology
> %%%%%%%%%%%%%%%%%%%%%
>
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