[phenixbb] modification of nonbonded geo restraints between symmetry mates

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Tue Feb 3 09:41:06 PST 2009

> ...of course it was silly : the 'shared' Zn atoms are on special 
> positions, so I guess the best way to go is to refine their positions 
> with 0.5 occupancy and that's it (the bond distance with the symmetric 
> of course already being taken into account on the ASU's contents!)

phenix.refine takes the multiplicity of the special position into
account. I.e. you probably want to keep the occupancy at 1.0, unless
you think the Zn really isn't fully occupied.

Is the Zn covalently bound? (That may need a little attention.)


More information about the phenixbb mailing list