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 < [email protected]> 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