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Purpose

The VIEWMOL programme is a graphical front end for some quantum chemical as well as for some molecular modelling programmes. It is able to visualize results of such calculations. The programme is able to show the geometry of a molecule, to trace a geometry optimization, to animate normal vibrations of a molecule, to draw IR, Raman, and inelastic neutron scattering spectra of a molecule, an MO energy level or density of states diagram, basis functions, molecular orbitals, and electron densities of a molecule and to show forces acting on each atom in a certain configuration. The structure of the molecule and basis functions, molecular orbitals, and electron densities can be plotted, the normal vibrations may be drawn as arrows into this plot (HPGL output), the spectra can be written as files suitable for LaTeX and the MO energy level or the density of states diagram can be plotted (HPGL output). All drawings can also be saved as TIFF files. Animations of normal modes can be converted to a video file (MPEG), e. g. for inclusion into World Wide Web documents (requires additional programmes available on the Internet). The programme can also be used as an interface to the freeware ray tracing programme RAYSHADE. A file containing a description of the scene for this programme may be generated and the ray tracing programme can be used from within VIEWMOL.

Actually VIEWMOL can be used with DISCOVER, DMOL, GAUSSIAN 92, MICROMOL, and TURBOMOLE outputs as well as with PDB files (VIEWMOL is therefore suited as a viewer for structural data on the World Wide Web). The programme can easily be extended to read output of other programmes.



Jörg-Rüdiger Hill
Thu May 25 19:30:50 PDT 1995