xenial (1) viewmol.1.gz

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).

                                                  18 March 2008                                       VIEWMOL(1)