[phenixbb] occupancy refinement with constrained groups
jan.abendroth at gmail.com
Wed May 11 23:51:19 PDT 2016
something like this should work - this case for instance a Thr in two
conformations and a water off of the OG1 from one conformation.
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.
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Seattle / Bainbridge Island, WA, USA
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