Software Directory

PC version of the program by N.Walker with test files.

Calculates diffraction patterns from crystals that contain coherent planar defects, such as twins and stacking faults. Computes the average wave function from each layer occured in a faulted crystal and the incoherent intensity contribution

Graphics based profile analysis program integrating various types of X-ray and neutron diffraction analyses by supporting all profile fit methods currently employed in powder diffractometry

a toolkit for a user-friendly approach to unit-cell lattice parameter identification of two-dimensional grazing-incidence wide-angle X-ray scattering data. The code for this program was written in MATLAB.

Program for basic powder pattern manipulations and visualization. It provides a user-friendly interface for comparison of spectra with each other and with simulated patterns based on single-crystal data.

converts diffractometer output files to CIF format

direct-method program for solving incommensurate modulated structures and composite structures. The result of this program can be automatically interpreted by the program MIMS to obtain a 4D-structure model ( 4D-modeling in VEC).

Computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors. Dirdif 99.2 enhancements over Dirdif 96 is that it is more powerful and can handle significant deviations from the correct cell contents.

Modelling, Materials Science, Scattering, Teaching.
Description: Diffuse Scattering and Defect-structure simulation. Simulates crystal structures and to calculate the corresponding Fourier transform.

Simulation of crystal structures by geometric refinement.

Docking of molecules.

Program to define domains in protein 3D structures.

software for simple and fast on- and offline reduction and analysis of X-ray scattering data. It is an open-source software with a plug-in structure allowing tailored extensions.

2D Graphing Utility

Complete package for data processing of crystallographic area detector data. Special features will be a transparent networking environment with a Web-based graphical user interface and parallized code for the most time consuming computational methods.

DRAGON is a protein modelling tool using Distance Geometry. DRAGON attempts to predict the tertiary structure of a smallDRAGON communicates with you through a simple command-line interface which is used to specify parameter values and input filenames. soluble protein, given its sequence, the secondary structure and possibly a set of interresidue distance restraints.

The best and fastest way to get HPGL files into WORD 6 documents.

HCA drawing directly through the Web from amino-acids sequences

Display of crystal structures (ball-and-stick, polyhedra, thermal ellipsoids). Can import data in Shelx, Gsas, Cif and CSD fdat format. Produces output files in the Virtual Reality Modelling Language (VRML) or Persistence of Vision (POV-RAY) ray-tracing formats. The VRML format can be viewed locally or across the Internet, and the viewer can rotate and/or zoom the drawing in real time. Beginning with V2.4, the user can generate either VRML V1.0 or VRML97 (V2.0) format. In the latter form, it is possible to animate drawings as shown in the 'wrl' files included in the distribution.

Single crystal data reduction program. Corrects Lp, absorption and background. Applicable to any system. To single crystal spheres. Exists as a GUI version named dremablpwin. Converts the uncorrected structure factors into Lp and absorption corrected structure factors.