[phenixbb] Question about anisotropic refinement of selected waters during automatic solvent update
Schubert, Carsten [PRDUS]
CSCHUBER at prdus.jnj.com
Tue Apr 1 13:13:24 PDT 2008
I am trying to refine a couple of waters in a structure anisotropically in the latest version of CCI-Apps (Feb-08) . The selection is:
refine.adp.anisotropic = "chain W and (resid 25 or resid 54)"
The refinement works fine if "main.ordered_solvent = False". When I enable "main.ordered_solvent" the refinement fails with:
"Sorry: Bad (empty or mixed) selection in adp_individual.aniso" during the first update of the solvent in macrocycle 1.
A workaround is easy to implement, but I think this kind of scheme should work. Although it has all kinds of tricky implication for the downstream handling of the selection if the residues/waters in questions are deleted....
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the phenixbb