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Tutorials and Examples

CRUNCH Direct Methods single crystal structure solution software by R. de Gelder and R.A.G. de Graaff

The CCP14 Homepage is at http://www.ccp14.ac.uk

[Tutorials page]

CRUNCH is a direct methods structure solution program optimised for equal atom structures, though now with improved handling of heavy atom structures. CRUNCH has a reputation for handling difficult structures that can fail to solve with other software. CRUNCH is the program that solved the C28H37O6N problem posted by John Huffman on the sci.techniques.xtallography newsgroup in April 1994 (under the topic of Subject: Want to solve a structure?). It only runs on UNIX (including LINUX) but is very easy to install and get running.

5th March 2003 Crunch accountment

From R.A.G. de Graaff:

Dear All,

Al long last some news. I do hope you are happy to know that I'm still
working on maintenance of the system.

I have repaired some errors in the section which calculates E-values,
using the programs levy.f and eval.f (Blessing and
Levy). Creating E-values this way is possible by typing: "crunch code
blessing" before trying to solve the structure. Removing the errors
should imrove the performance of the system.

More serious errors in the program, concerned with the handling of
spacegroups such as R 3 2, indexed on rhombohedral axes, have been

If you have encountered problems using the option blessing or if you
have many compounds crystallising in space groups such as R 3 2 it might
be well worth your while to download Crunch and install the latest


Rag de Graaff.

RAG de Graaff
Leiden Institute of Chemistry
Department of Biophysical Structural Chemistry
Gorlaeus Labs.
PO Box 9502
2300 RA Leiden
The Netherlands

Note that if you only have windows running on your PC, there is a page on the CCP14 site on how to setup a PC to dual boot Windows or Redhat Linux. as well as a page on setting up a PC to dual boot Windows or FreeBSD

Crunch is trivial to use from within the Platon/System Suite based around Shelx style files (activated at the click of a single button). The complete System S install instructions are provided on the web.

Installing and Running

Obtaining CRUNCH

CRUNCH - University of Nijmegen - R. de Gelder and R.A.G. de Graaff

[Tutorials page]

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If you have any queries or comments, please feel free to contact the CCP14