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:
|Generate input file for XTAL from crystal structure file
|.XREF or .CIF file
|Calculate partial correlation functions for
Search for interatomic distances. Calculate coordination numbers. Determine bond angles. Calculate polyhedral distortion.
|Broaden correlation functions of model
|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