[phenixbb] Occupancy issue
Nathaniel Echols
nechols at lbl.gov
Tue May 15 07:37:37 PDT 2012
On Tue, May 15, 2012 at 2:27 AM, Simon Kolstoe <s.kolstoe at ucl.ac.uk> wrote:
> I'm wanting to refine the occupancy for just a few Cadmium atoms in a structure but not refine any other occupancies. I've used the following command however the occupancies haven't refined:
>
> phenix.refine refinement_006.def occupancies.individual="chain X and element CD2"
>
> and the cadmiums are in the pdb file as:
>
> ATOM 8740 CD+2 CD2 X 1 -81.043 91.612 65.218 1.00 11.63 X CD2+
> ATOM 8741 CD+2 CD2 X 2 -78.111 92.072 62.948 1.00 11.15 X CD2+
> ATOM 8742 CD+2 CD2 X 3 -85.283 28.170 80.931 1.00 12.01 X CD2+
You want "element CD", not "element CD2" - "CD2" is the residue name.
-Nat
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