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)