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<TITLE>Question about anisotropic refinement of selected waters during automatic solvent update</TITLE>
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<P><FONT FACE="Arial">Hi,</FONT>
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<P><FONT FACE="Arial">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:</FONT></P>
<P><FONT FACE="Arial">refine.adp.anisotropic = "chain W and (resid 25 or resid 54)"</FONT>
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<P><FONT FACE="Arial">The refinement works fine if "main.ordered_solvent = False". When I enable "main.ordered_solvent" the refinement fails with: </FONT></P>
<P><FONT FACE="Arial">"Sorry: Bad (empty or mixed) selection in adp_individual.aniso" during the first update of the solvent in macrocycle 1.</FONT>
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<P><FONT FACE="Arial">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....</FONT></P>
<P><FONT FACE="Arial">Cheers,</FONT>
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<P> <FONT FACE="Arial">Carsten</FONT>
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