[phenixbb] Need help with atom selection for anisotropic refinement
pafonine at lbl.gov
Sun Oct 27 21:26:14 PDT 2013
if for isotropic ADP refinement you want
"element H or element D or resname HOH or chain E or chain F or chain A
or chain B"
then I assume for anisotropic you want all the rest, that is
"not (element H or element D or resname HOH or chain E or chain F or
chain A or chain B)"
which is basically everything else not selected for isotropic ADP
Note, ADPs of atoms that were not selected for iso/anisotropic
refinement will not be refined at all. So this is why it's good to
specify what you want to refine as isotropic (or anisotropic) and repeat
the same using "not" for anisotropic (isotropic), as shown in example above.
On 10/16/13 1:42 PM, Dr. Mark Mayer wrote:
> I'm trying to do a mixed individual isotropic anisotropic refinement b
> factor refinement and can't get my atom selections to be accepted by
> For the atoms I want to do isotropic refinement I used
> optional (element H or element D or resname HOH or chain E or chain F or
> chain A or chain B)
> for the anisotropic selection I used
> chain A and chain B and not (element H or element D or resname HOH or
> chain E or chain F or chain A resseq 5:11 or chain A resseq 66:72 or
> chain A resseq 117:138 or chain A resseq 152:184 or chain A resseq
> 196:210 or chain A resseq 249:251 or chain B resseq 3:6 or chain B
> resseq 66:72 or chain B resseq 166:210 or chain B resseq 249:251)
> I've tried various combuinations, but so far all have given the error
> message: Selection string results in empty selection.
> Thanks for your help
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