Difficult datasets: Difference between revisions

Difficult datasets (view source)

99 bytes added , 6 February 2011

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 == optimizing the parameters for INTEGRATE ==
-*  [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#DELPHI= DELPHI]=45  ! (or 60, or even 90; the default is 5) to base reflection profiles and refinements on more reflections - try this first if yo get error messages in the INTEGRATE step
+*  [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#DELPHI= DELPHI]=45  ! (or 60, or even 90; the default is 5) to base reflection profiles and refinements on more reflections - try this first if you get error messages about incomplete profiles in the INTEGRATE step, or if the geometric parameters during INTEGRATE refinements "run away"
 * [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REFINE(INTEGRATE)= REFINE(INTEGRATE)]= ! do not refine anything in INTEGRATE; be sure to recycle GXPARM.XDS to XPARM.XDS. Also try REFINE(INTEGRATE)=ORIENTATION CELL ! maybe add BEAM, but probably AXIS or DISTANCE should not be refined.