[phenixbb] occupancy refinement

Pavel Afonine pafonine at lbl.gov
Thu Nov 25 14:29:06 PST 2010

  Hi Dilabor,

> I tried:
> refinement.refine.occupancies.constrained_group {
>      selection = "(chain A and resseq 30) or (chain A and resseq 451)"
>    }

this means there will be one occupancy refined for all atoms in (chain A 
and resseq 30) and (chain A and resseq 451). That is all atoms in (chain 
A and resseq 30) and in (chain A and resseq 451) will have one refined 
occupancy value between 0 and 1.

Could you please send the fraction of your PDB file containing atoms in 
question and explain occupancies of which atoms should be constrained in 
refinement and how. I think I'm confused now about what you are trying 
to achieve...


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