[phenixbb] Fwd: Generate difference electron density maps for residues with multiple conformations
pafonine at lbl.gov
Thu Feb 18 11:31:54 PST 2016
Geometry restraints do not care about occupancies.
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 <pafonine at lbl.gov
> <mailto:pafonine at lbl.gov>> 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.
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