Re: [phenixbb] Fwd: Generate difference electron density maps for residues with multiple conformations

18 Feb 2016


      Geometry restraints do not care about occupancies.
Pavel

On 2/18/16 11:30, Alejandro Virrueta wrote:
...
So why are geometry restraints imposed on multiple conformers but not 
a single conformation, with both having atoms set to 0 occupancy?
On Thu, Feb 18, 2016 at 2:09 PM, Pavel Afonine mailto:[email protected]> wrote:
Hi Alejandro,
I just tried phenix.maps, and it yields substantially
        different difference maps than those obtained through my
        refinement process.
not surprising at all because phenix.refine changes the model and
    phenix.maps uses input model as is to compute maps!
Are there any other techniques or parameters I can modify to
        make residues with multiple conformations 'invisible' to
        phenix.refine, in addition/besides set occupancies to 0 or
        deleting the residue form the pdb file?
No. They will be always visible to geometry restraints.
Pavel