Crystallography Laboratory University of Nijmegen

CRUNCH

10. Required before running Crunch

You just need a structure factor file, the usual crystallographic data such as cell constants, cell contents, the wavelength used etcetera. Any structure factor file containing one reflection pro record will do, as long as h,k,l, Fobs (or F**2) and sigma(F) (or sig(F**2)) are there. Remove any records which contain "nonintensity" information from the file. Convert the file to a 'code.frefa' file using the option conhkl. Do use an alias or the dynamic link provided to run the script crunch.uni. A special case: You want to use the command

crunch code autofour

that is, you want to use crunch just to extend a model found some other way. In this case you need to prepare one more file, 'code.pek' (Consult section 12).

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Crystallography Laboratory University of Nijmegen

CRUNCH

10. Required before running Crunch

Back to the Crystallography Home Page