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Crystals PrimerChapter 6: Fourier Mapse.g. !\SFLS !SCALE !END !FOURIER !END
[Top] [Index] Manuals generated on Wednesday 8 November 2006 6.1: Fobs mapsBy default CRYSTALS computes an Fobs Fourier synthesis, with a peak search and without printing the figure field. There are very many options. Phases must be computed before the map, and normally Fobs is put on an absolute scale. The asymmetric part of the unit cell is determined automatically by the SPACEGROUP commands, but may be changed manually in LIST 14. The peak search leaves the peaks found in the map together with the
original atoms in a LIST 10. To convert this to a parameter list, use
\PEAKS. If you want to
try to assemble the peaks into a molecule, use
\COLLECT or \REGROUP after \PEAKS.
[Top] [Index] Manuals generated on Wednesday 8 November 2006 6.2: Special mapsThe MAP directive controls the sort of map to be computed and how it is to be treated. The REFLECTION directive controls the treatment of reflections, and the PEAKS directive controls the peak search. e.g. !\FOURIER !MAP TYPE=DIFF !REFLECTION WEIGHT=SIM !PEAKS HEIGHT=20 !END
This requests a Simm weighted difference map, and searches for peaks
greater than 2 electrons per cubic angstrom (the scale factor of
10xelectrons is set
in LIST 14).
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© Copyright Chemical Crystallography Laboratory, Oxford, 2006.
Comments or queries to David Watkin -
david.watkin@chem.ox.ac.uk Telephone +44 1865 285019.
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