2,684
edits
Difficult datasets: Difference between revisions
Jump to navigation
Jump to search
→optimizing the parameters for INTEGRATE
| Line 35: | Line 35: | ||
* [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#DELPHI= DELPHI]=45 ! (or some multiple of 15; the default is 5) to base reflection profiles and refinements on more reflections - try this first if you get error messages about incomplete profiles or failure to allocate memory 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#DELPHI= DELPHI]=45 ! (or some multiple of 15; the default is 5) to base reflection profiles and refinements on more reflections - try this first if you get error messages about incomplete profiles or failure to allocate memory 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 [[Optimisation#Re-INTEGRATEing_with_the_correct_spacegroup.2C_refined_geometry_and_fine-slicing_of_profiles | recycle]] GXPARM.XDS to XPARM.XDS | * [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REFINE(INTEGRATE)= REFINE(INTEGRATE)]= ! do not refine anything in INTEGRATE. This will be very fast and very stable. Very good results are usually obtained with <code>REFINE(INTEGRATE)=ORIENTATION DISTANCE POSITION ! maybe add BEAM</code>; AXIS and CELL should probably not be refined. | ||
* be sure to [[Optimisation#Re-INTEGRATEing_with_the_correct_spacegroup.2C_refined_geometry_and_fine-slicing_of_profiles | recycle]] GXPARM.XDS to XPARM.XDS. | |||
Furthermore, you may grab the lines e.g. | Furthermore, you may grab the lines e.g. | ||