[phenixbb] some sort of occupancy refinement
Bryan W. Lepore
Bryan.Lepore at umassmed.edu
Thu Dec 31 14:41:00 PST 2009
question is after the setup here :
i have a ligand with multiple conformers. i gave each conformer a
different chain label. refining occupancy for the overlapped parts kicks
that part out of the density. i have remove_selection for the parts that
are 1.0 and they seem OK. a single conformer stays in the density. i
tried starting with and without site or occupancy refinement, no help.
i do not want group occupancy refinement b/c some parts do not overlap -
i.e. they "should" be occupancy 1.0 -- i tried it anyways with
constrained_group =... to check.
is the chain label an improper way to do this?
p.s: Happy New Year with Blue Moon Eclipse (~10degW->180degE long. eastern
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