[phenixbb] sum(occ)<1?

Nathaniel Echols nechols at lbl.gov
Fri Jul 16 09:31:23 PDT 2010

On Thu, Jul 15, 2010 at 3:27 PM, Ed Pozharski <epozh001 at umaryland.edu>wrote:

> 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
> model.
> 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 may be wildly off base here, but if you give each conformation a different
residue number as well as different altlocs, and set the occupancies below
1, won't this remove the sum constraint?  It's a little clumsy, but you just
need to change the residue numbers back before you deposit in the PDB.

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