[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....



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