[phenixbb] sum(occ)<1?

Ed Pozharski epozh001 at umaryland.edu
Fri Jul 16 10:15:47 PDT 2010

But nothing will prevent the sum of the two occupancies to exceed 1,
right?  But this may work in some cases.

On Fri, 2010-07-16 at 09:31 -0700, Nathaniel Echols wrote:
> 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.
> -Nat
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Edwin Pozharski, PhD, Assistant Professor
University of Maryland, Baltimore
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Then knowledge and wisdom are born along with hypocrisy.
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