VIEWMOL(1)
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:
o Building and editing of molecules
o Visualization of the geometry of a molecule
o Tracing of a geometry optimization or a MD trajectory
o Animation of normal vibrations or to show them as arrows
o Drawing of IR, Raman, and inelastic neutron scattering spectra
o Drawing of an MO energy level or density of states diagram
- o Drawing of basis functions, molecular orbitals, and electron densi
- ties
- o Display of forces acting on each atom in a certain configuration
- o Display of Miller planes in crystals
- o Calculation of thermodynamic properties for molecules andreactions
- o Drawings generated by viewmol can be saved as TIFF, HPGL, or Post
- Script files
- o 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)
- o Interface to the freeware ray tracing program RAYSHADE (input file
- generation and use of RAYSHADE from within viewmol)
- o 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 Jrg-Rdiger 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).