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@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
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