Bug#89051: ITP: viewmol -- a graphical front end for computational chemistry programs
Package: wnpp
Version: N/A; reported 2001-03-10
Severity: wishlist
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.
The latest version of viewmol is 2.3.
Upstream source is at http://sourceforge.net/projects/viewmol/ .
Copyright: GNU General Public License, version 2.
My particular interest in viewmol over rasmol, which is already in Debian,
is the support of MSI's .car format. I think there are also other features
in viewmol which don't seem to be available in rasmol, such as editing a
structure, animation of optimisation runs, etc.
Drew Parsons
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