[phenixbb] occupancy refinement with constrained groups

[Jan Abendroth]

Hi Nick,
something like this should work - this case for instance a Thr in two
conformations and a water off of the OG1 from one conformation.

Cheers,
Jan

refinement {

  refine {

    occupancies {

      constrained_group {

        selection = chain A and resseq 256 and altloc A or \

                    chain S and resseq 114

        selection = chain A and resseq 256 and altloc B

   }

  }

 }

}

On Wed, May 11, 2016 at 9:41 PM, Schnicker, Nicholas J <
nicholas-schnicker at uiowa.edu> wrote:

> Dear all,
>
>
> I am trying to do use constrained groups with occupancy refinement but
> struggling with syntax. I am trying to define selection1 as 2 different
> atoms and selection2 as another 2 different atoms. Therefore I want the 2
> atoms in selection1 to have the same occupancy and the atoms in selection2
> to have the same and the sum of selection 1 and 2 will be 1. If someone
> could help me with this syntax I would appreciate it! I have tried using
> brackets to separate selections but phenix doesn't recognize this.
>
>
> I can provide more information if needed, it's just a complicated scenario.
>
>
> Thanks!
>
> Nick
>
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-- 
Jan Abendroth
Emerald Biostructures
Seattle / Bainbridge Island, WA, USA
home: Jan.Abendroth_at_gmail.com
work: JAbendroth_at_embios.com
http://www.emeraldbiostructures.com
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