Software Directory

a program for displaying structure on a PC-AT.

Package of 60 programs oriented towards small molecule automated structure solution, refinement, visualization, preparing publication quality tables and ORTEPs, CIF reading and writing. Additional leanings towards high precision charge density work - atomic charge calculations, contour and electric field maps +powder pattern calculation and visualization. Developed at the University of Western Australia.

Xtal_GX consists of a subset of the Xtal 3.4 programs necessary for reading and writing CIFs, preparing publication quality postscript or HPGL figures of molecules and cells, and interactively displaying and manipulating the structural geometry. Extensive documentation is also available in postscript format.

3D crystal structures in VRML from the ILL Diffraction Group.

Crystal shape generator by Klaus Kosten,
kosten@kristall.xtal.rwth-aachen.de

data management system for macromolecular crystallography. Developed in order to aid the crystallographer in designing, preparing, documenting and evaluating crystallization experiments.

Interactive computer graphics program. Displays, manipulates and analyzes ball and stick, polyhedral and thermal ellipsoid colored drawings of any crystal structure or molecule.

Package for fitting electron density maps and solving structures by MIR and MAD written by Duncan McRee at Scripps.

Fortran programs to support the development and maintenance of STAR dictionaries written in the dictionary language DDLm. N.B. This is not fully compatible with the current DDLm specifications, but may be a useful starting point for developing in a Fortran environment.

Create and manipulate database subsets.

Yell is a program for analyzing diffuse scattering via the three-dimensional delta pair distribution function approach. The program allows flexible and efficient modeling of disorder in single crystals.

System for powder diffraction data.

Direct, real-space method for zeolite structure solution from powder diffraction data

interface to CIF for standard Unix tools

System data organization, GUI for data, and uniform interface framework. Peter Murray-Rust and Jan Zelinka.

Mouse driven, menu based graphical ORTEP program. Allows 'real-time' graphical rotation and manipulation of structures and/or thermal ellipsoids. Rewritten from old ORTEP source code. ZORTEP can also read SHELX format fractional coordinates and import XPMA files up to 999 atoms.