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VIEWMOL

NAME

viewmol − a graphical front end for computational chemistry programs

SYNOPSIS

viewmol

DESCRIPTION

viewmol is a graphical front end for computational chemistry programs. It is able to graphically aid in the generation of molecular structures for computations and to visualize their results. The program’s capabilities include:

Building and editing of molecules

Visualization of the geometry of a molecule

Tracing of a geometry optimization or a MD trajectory

Animation of normal vibrations or to show them as arrows

Drawing of IR, Raman, and inelastic neutron scattering spectra

Drawing of an MO energy level or density of states diagram

Drawing of basis functions, molecular orbitals, and electron densities

Display of forces acting on each atom in a certain configuration

Display of Miller planes in crystals

Calculation of thermodynamic properties for molecules andreactions

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 programs available on the Internet)

Interface to the freeware ray tracing program RAYSHADE (input file generation and use of RAYSHADE from within viewmol)

Input and output in a variety of formats, new formats can be added easily by the user viewmol includes a Python interpreter for automation.

At present viewmol includes input filters for DISCOVER, DMOL, GAMESS, GAUSSIAN 9X, GULP, MOPAC, and TURBOMOLE outputs as well as for PDB files (viewmol is therefore suited as a viewer for structural data on the World Wide Web). Structures can be saved as MSI car-files, MDL files, and TURBOMOLE coordinate files. viewmol’s file format has been added to BABEL so that BABEL can serve as an input as well as an output filter for coordinates.

viewmol supports a space ball as input device.

The support programs for converting to and from the various coordinate file types may potentially be useful as stand alone utilities. They are split between /usr/share/viewmol (scripts) and /usr/lib/viewmol (C binaries), but individual documentation for them is not available.

SEE ALSO

rasmol (1), gperiodic (1).

Complete HTML documentation may be found in /usr/share/doc/viewmol.

AUTHOR

viewmol was written by Jörg-Rüdiger Hill <joehill AT users DOT sourceforge DOT net>.

This manual page was written by Drew Parsons <dparsons AT debian DOT org> for the Debian GNU/Linux system (but may be used by others).

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