[phenixbb] Occupancies

Nathaniel Echols NEchols at lbl.gov
Wed May 20 11:58:40 PDT 2009

On May 20, 2009, at 10:00 AM, Nathaniel Echols wrote:
>>        I am new to phenix. I am tring to refine the occupancies
>> using the phenix.refine gui. In the refinement settings- refinement
>> strategy : occupancies , when I define the groups for individual
>> atoms as chain A and resseq 1:200 (for protein atoms) and a ligand
>> group in constrained as chain B and resseq 1:10 and chain C and
>> resseq 1:10, the refinement fails with several errors. The
>> refinement runs fine when I do not touch the "occupancies" panel on
>> the gui.
> Actually, right now the GUI doesn't handle all of the options for
> occupancy groups - they were too complicated to generate the interface
> automatically.  I'll see if I can fix this.

Okay, now it works - should be present in version 1.4-72 or later (as  
early as tomorrow morning, if none of the other modules cause  
problems).  There are two separate menu items in Settings-->Atom  
selections, one for individual selections, one for constrained groups.

Nathaniel Echols
Lawrence Berkeley Lab
NEchols at lbl.gov

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