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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 or a MD trajectory, to animate normal vibrations of a molecule or to show them as arrows, 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. All drawings generated by VIEWMOL can be saved as TIFF, HPGL, or PostScript 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.

At present VIEWMOL includes input filters for DISCOVER, DMOL, GAUSSIAN 9X, GULP, and TURBOMOLE outputs as well as for PDB files (VIEWMOL is therefore suited as a viewer for structural data on the World Wide Web). It is easy to write additional input filters for other output formats.



Jörg-Rüdiger Hill
Sun Dec 8 14:15:56 PST 1996