XTAL Correlation Function Simulation SoftwareThe XTAL programs provide a means of taking an atomic structure model and calculating the correlation functions, and also determining the structural properties of the model.
The original reference for the XTAL software is:
A.C. Hannon, XTAL: A program for calculating interatomic distances and coordination numbers for model structures,
Rutherford Appleton Laboratory Report RAL-93-063, 1993.
The original reference for the XTAL software may be downloaded here: XTAL manual RAL-03-063 report.pdf
The Windows version of the XTAL software may be downloaded here: xtal.zip The files must be downloaded to the correct directory.
Here are descriptions of the Windows software:
|MAKEX||Generate input file for XTAL from crystal structure file||.XREF or .CIF file||.XTAL file
|XTAL||Calculate partial correlation functions for
Search for interatomic distances. Calculate coordination numbers. Determine bond angles. Calculate polyhedral distortion.
|.XTAL file||.RDF file
|RDF||Broaden correlation functions of model||.RDF file
|COORDS2ATOMS||Convert atomic coordinate datafile into ATOMS plot file or .CHEM3D file for CrystalMaker||.COORDS or .CFG file or .ATO or .PDB file||.STR file or .CHEM3D file|
Last Updated 14 Mar 2017 by Alex Hannon