[phenixbb] sum(occ)<1?

Ed Pozharski epozh001 at umaryland.edu
Thu Jul 15 15:27:10 PDT 2010

Let's say there are two orientations of a ligand for which occupancies
need to be refined.  By default, the sum of the two will be fixed at
1.0.  From quick look at the manual, the only way to have the sum(occ)
at lower level is to reset main.occupancy_max.  However, this will
probably affect all the atoms for which occupancies are refined, which
is undesirable (while ligand may have total occupancy of <1, alternate
conformers for protein residues should always add up to 1).

Am I missing something or the only way to get this done is to refine
twice - once only for ligand occupancy, and then for the rest of the

And what if total occupancy of the ligand is unknown?  Is there a way to
allow sum(occ) to be anywhere between 0 and 1?

"I'd jump in myself, if I weren't so good at whistling."
                               Julian, King of Lemurs

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