Shell script for %computational memory & % non computational memory Post: 302906637

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viewmol

VIEWMOL(1)																VIEWMOL(1)

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 struc-
       tures for computations and to visualize their results. The program's capabilities include:

       o Building and editing of molecules

       o Visualization of the geometry of a molecule

       o Tracing of a geometry optimization or a MD trajectory

       o Animation of normal vibrations or to show them as arrows

       o Drawing of IR, Raman, and inelastic neutron scattering spectra

       o Drawing of an MO energy level or density of states diagram

       o Drawing of basis functions, molecular orbitals, and electron densities

       o Display of forces acting on each atom in a certain configuration

       o Display of Miller planes in crystals

       o Calculation of thermodynamic properties for molecules andreactions

       o Drawings generated by viewmol can be saved as TIFF, HPGL, or PostScript files

       o Animations of normal modes can be converted to a video file (MPEG), e. g. for inclusion into World Wide  Web  documents  (requires  addi-
	 tional programs available on the Internet)

       o Interface to the freeware ray tracing program RAYSHADE (input file generation and use of RAYSHADE from within viewmol)

       o Input	and  output in a variety of formats, new formats can be added easily by the user viewmol includes a Python interpreter for automa-
	 tion.

       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 out-
       put 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 Jorg-Rudiger 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)