[phenixbb] occupancy refinement question

John Bruning jbruning at gmail.com
Mon Aug 27 13:38:17 PDT 2007


I have a ligand with dual conformations.  I want to do group occupancy
refinement on the conformers (each conformer is one group).  I keep
having trouble.  The ligand is one chain named chain E and conformer 1
has residue name ADRG and conformer 2 has residue name BDRG.  This is
what I suppose my .def file should have in it:

occupancies {
      individual = None
      group = "chain E and resname ADRG"
      group = "chain E and resname BDRG"
      one_occupancy_group_per_residue = True

When I run this it tells me I have an ambiguous selection.

Any ideas why this isn't working and how I can change my .def file to
make it work?

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