&dhucpackage; &dhsection;

&dhpackage;

a graphical front end for computational chemistry programs

          &dhpackage;

## DESCRIPTION

`&dhpackage;` 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 `&dhpackage;` 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 `&dhpackage;`)

- Input and output in a variety of formats, new formats can be added easily by the user

`&dhpackage;` includes a Python interpreter for automation.

At present `&dhpackage;` includes input filters for DISCOVER, DMOL, GAMESS, GAUSSIAN 9X, GULP, MOPAC, and TURBOMOLE outputs as well as for PDB files (`&dhpackage;` 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. `&dhpackage;`'s file format has been added to BABEL so that BABEL can serve as an input as well as an output filter for coordinates.

`&dhpackage;` 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

`&dhpackage;` was written by Jörg-Rüdiger Hill joehill@users.sourceforge.net.

This manual page was written by &dhusername; &dhemail; for the &debian; system (but may be used by others).