XTAL Correlation Function Simulation Software
The 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:
| Program | Purpose | Input | Output |
| MAKEX | Generate input file for XTAL from crystal structure file | .XREF or .CIF file | .XTAL file .URMS file |
| XTAL | Calculate partial correlation functions for
model structure. Search for interatomic distances. Calculate coordination numbers. Determine bond angles. Calculate polyhedral distortion. |
.XTAL file | .RDF file .ANA file .BAN file .PAN file |
| RDF | Broaden correlation functions of model | .RDF file .URMS file |
Genie workspaces |
| 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 26 Nov 2009 by Alex Hannon (a.c.hannon@rl.ac.uk)