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<TITLE>Purpose</TITLE>
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<H1><A NAME="SECTION00010000000000000000">
Purpose</A>
</H1>
V<SMALL>IEWMOL</SMALL> 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:
<UL>
<LI>Building and editing of molecules
</LI>
<LI>Visualization of the geometry of a molecule
</LI>
<LI>Tracing of a geometry optimization or a MD trajectory
</LI>
<LI>Animation of normal vibrations or to show them as arrows
</LI>
<LI>Drawing of IR, Raman, and inelastic neutron scattering spectra
</LI>
<LI>Drawing of an MO energy level or density of states diagram
</LI>
<LI>Drawing of basis functions, molecular orbitals, and electron densities
</LI>
<LI>Display of forces acting on each atom in a certain configuration
</LI>
<LI>Display of Miller planes in crystals
</LI>
<LI>Calculation of thermodynamic properties for molecules and reactions
</LI>
<LI>Drawings generated by V<SMALL>IEWMOL</SMALL> can be saved as TIFF, HPGL, or
PostScript files
</LI>
<LI>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)
</LI>
<LI>Interface to the freeware ray tracing program R<SMALL>AYSHADE</SMALL> (input
file generation and use of R<SMALL>AYSHADE</SMALL> from within V<SMALL>IEWMOL</SMALL>)
</LI>
<LI>Input and output in a variety of formats, new formats can be added
easily by the user
</LI>
</UL>
V<SMALL>IEWMOL</SMALL> includes a Python interpreter for automation.
<P>
At present V<SMALL>IEWMOL</SMALL> includes input filters for D<SMALL>ISCOVER</SMALL>, DM<SMALL>OL</SMALL>,
G<SMALL>AMESS</SMALL>, G<SMALL>AUSSIAN 9X</SMALL>, G<SMALL>ULP</SMALL>, M<SMALL>OPAC</SMALL>, and T<SMALL>URBOMOLE</SMALL>
outputs as well as for PDB files (V<SMALL>IEWMOL</SMALL> 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 T<SMALL>URBOMOLE</SMALL> coordinate files. V<SMALL>IEWMOL</SMALL>'s
file format has been added to B<SMALL>ABEL</SMALL> so that B<SMALL>ABEL</SMALL> can serve as an
input as well as an output filter for coordinates.
<P>
V<SMALL>IEWMOL</SMALL> supports a space ball as input device.
<P>
<BR><HR>
<ADDRESS>
<A HREF="mailto:joehill@users.sourceforge.net"><I>Jrg-Rdiger Hill</I></A><BR>Sun Dec 10 17:38:35 MET 2000
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