[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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