Re: [phenixbb] sum(occ)<1?

On Thu, Jul 15, 2010 at 3:27 PM, Ed Pozharski 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