[phenixbb] Alternate occupancies
Pavel Afonine
pafonine at lbl.gov
Thu Aug 4 13:33:28 PDT 2011
Hi Yuri,
> If tell phenix.refine to do occupancy refinement on resname HOH, will
> it still perform the default refinement for residues with alternate
> conformers?
Yes. It will add whatever selection you specified to the default
selections. Note, that would apply to only existing waters with HOH
resname. Occupancies of newly added waters (with ordered_solvent=true)
will not be refined. To refine their occupancies as well you need to set
True the corresponding parameter under ordered_solvent {...} scope of
parameters.
Pavel.
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