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).
