viewmol

Langue: en

Version: 18 March 2008 (debian - 07/07/09)

Section: 1 (Commandes utilisateur)

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@users.sourceforge.net>.

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