<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN"> <!--**************************************************************************** * * * Viewmol * * * * N O D E 1 . H T M L * * * * Copyright (c) Joerg-R. Hill, October 2003 * * * ******************************************************************************** *--> <html> <head> <title>1 Purpose</title> <META NAME="description" CONTENT="1 Purpose"> <META NAME="keywords" CONTENT="viewmol"> <META NAME="resource-type" CONTENT="document"> <META NAME="distribution" CONTENT="global"> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <link rel="STYLESHEET" href="viewmol.css"> <link rel="first" href="viewmol.html"> </head> <body> <H1><A NAME="SECTION000100000000000000000"> 1 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, PNG, 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 ray tracing program P<SMALL>OVRAY</SMALL> (input file generation and use of P<SMALL>OVRAY</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><SUP>3</SUP>, G<SMALL>AMESS</SMALL>, G<SMALL>AUSSIAN 9X</SMALL>, G<SMALL>ULP</SMALL>, M<SMALL>OPAC</SMALL>, PQS, T<SMALL>URBOMOLE</SMALL>, and V<SMALL>amp</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 Accelrys' car-files, MDL files, and T<SMALL>URBOMOLE</SMALL> coordinate files. V<SMALL>IEWMOL</SMALL> can generate input files for G<SMALL>AUSSIAN 9X</SMALL>. V<SMALL>IEWMOL</SMALL>'s file format has been added to O<SMALL>PEN</SMALL>B<SMALL>ABEL</SMALL> so that O<SMALL>PEN</SMALL>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> <p><hr> <ADDRESS> <a href="mailto:joehill@users.sourceforge.net"><i>Jörg-Rüdiger Hill</i></a> Fri Oct 31 14:19:21 CET 2003 </ADDRESS> </BODY> </HTML>
distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
a1e3b4ccb7e27bb62de8dee8ab915ed4
>
files
>
153
