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For local users:

Anmeldung

Anmeldungsformular fuer die Durchfuehrung von Einkristallroentgenstrukturanalysen (kann mit Adobe Acrobat Reader ausgefuellt und gedruckt werden)
application form for single-crystal X-ray diffraction (you can use Adobe Acrobat Reader to fill in the blanks and print)

Software for structure refinement and visualization (free and multi-platform):

Platon

A versatile crystallographic tool implementing a large variety of standard geometrical calculations (i.e. bonds, angles, torsions, etc.), tests (i.e. for missing symmetry, voids in the lattice etc.), utilities (cell transformation, SHELXL input etc.), graphics (e.g automatic labelled 'ORTEP-lookalike plots and the molecular graphics program PLUTON) and several filters (e.g. the DIFABS, SQUEEZE).
Produces marvellous pictures in combination with POV-Ray


Software for the visualization of structures (free and mostly multi-platform):

Mercury

"Crystal Structure Visualisation and Exploration Made Easy",
supported on Windows, Linux Intel, Solaris and SG IRIX operating systems, Mercury offers comprehensive facilities for visualising crystal structures in three dimensions.
A pleasing software produced by the Cambridge Crystallographic Data Centre

RasMol

RasMol is a molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules. The program is aimed at display, teaching and generation of publication quality images. The program has been developed at the University of Edinburgh's Biocomputing Research Unit and the Biomolecular Structures Group at Glaxo Research and Development, Greenford, UK.

Jmol

Jmol has a number of extremely useful features for chemical dynamics:
-can be used to animate the results of simulations that are in the multi-frame XYZ format.
-can be used to measure inter-atomic distances, bond angles, and dihedral angles from atomic coordinates as a simulation progresses.
-can animate the computed normal modes from any of the ab initio quantum chemistry packages mentioned above.
-can display vectors (velocity, dipole, etc.), charges, atomic symbols, or atomic indexes during animation.
-can export relatively high quality images of molecules in a very efficient manner.
There is also a Java aplet for integration with web browsers.

ORTEP-3

A Graphical User Interface (GUI) to make production of thermal ellipsoid plots much easier. Most of the commonly used features of ORTEP-III are directly available from the GUI. Loading a coordinate file will result in a default view of the molecule immediately, and no knowledge of the inner workings of ORTEP is required to produce excellent publication quality output.


[ Go Home ] | last modified: 26.02.2002