[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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