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Source: viewmol
Section: science
Priority: optional
Maintainer: Drew Parsons <dparsons@debian.org>
Build-Depends: debhelper (>> 2.0.0), libtiff3g-dev, mesag-dev, lesstif-dev, libdb2-dev, python-dev, xlibs-dev, docbook-to-man
Standards-Version: 3.5.6.0
Package: viewmol
Architecture: any
Depends: ${shlibs:Depends}
Suggests: python
Description: A graphical front end for computational chemistry programs.
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 and reactions
- 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.
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