[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...
Pavel.
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