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<!doctype refentry PUBLIC "-//Davenport//DTD DocBook V3.0//EN" [
<!ENTITY dhfirstname "<firstname>Drew</firstname>">
<!ENTITY dhsurname "<surname>Parsons</surname>">
<!-- Please adjust the date whenever revising the manpage. -->
<!ENTITY dhdate "<date>March 11, 2001</date>">
<!ENTITY dhsection "<manvolnum>1</manvolnum>">
<!ENTITY dhemail "<email>dparsons@debian.org</email>">
<!ENTITY dhusername "Drew Parsons">
<!ENTITY dhucpackage "<refentrytitle>VIEWMOL</refentrytitle>">
<!ENTITY dhpackage "viewmol">
<!ENTITY debian "<productname>Debian GNU/Linux</productname>">
<!ENTITY gnu "<acronym>GNU</acronym>">
]>
<refentry>
<docinfo>
<address>
&dhemail;
</address>
<author>
&dhfirstname;
&dhsurname;
</author>
<copyright>
<year>2001</year>
<holder>&dhusername;</holder>
</copyright>
&dhdate;
</docinfo>
<refmeta>
&dhucpackage;
&dhsection;
</refmeta>
<refnamediv>
<refname>&dhpackage;</refname>
<refpurpose>a graphical front end for computational chemistry programs</refpurpose>
</refnamediv>
<refsynopsisdiv>
<cmdsynopsis>
<command>&dhpackage;</command>
</cmdsynopsis>
</refsynopsisdiv>
<refsect1>
<title>DESCRIPTION</title>
<para><command>&dhpackage;</command> 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:
<ITEMIZEDLIST MARK="bullet" >
<LISTITEM>Building and editing of molecules
</LISTITEM>
<LISTITEM>Visualization of the geometry of a molecule
</LISTITEM>
<LISTITEM>Tracing of a geometry optimization or a MD trajectory
</LISTITEM>
<LISTITEM>Animation of normal vibrations or to show them as arrows
</LISTITEM>
<LISTITEM>Drawing of IR, Raman, and inelastic neutron scattering spectra
</LISTITEM>
<LISTITEM>Drawing of an MO energy level or density of states diagram
</LISTITEM>
<LISTITEM>Drawing of basis functions, molecular orbitals, and electron densities
</LISTITEM>
<LISTITEM>Display of forces acting on each atom in a certain configuration
</LISTITEM>
<LISTITEM>Display of Miller planes in crystals
</LISTITEM>
<LISTITEM>Calculation of thermodynamic properties for molecules and reactions
</LISTITEM>
<LISTITEM>Drawings generated by <command>&dhpackage;</command> can be saved as TIFF, HPGL, or
PostScript files
</LISTITEM>
<LISTITEM>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)
</LISTITEM>
<LISTITEM>Interface to the freeware ray tracing program R<SMALL>AYSHADE</SMALL> (input
file generation and use of R<SMALL>AYSHADE</SMALL> from within <command>&dhpackage;</command>)
</LISTITEM>
<LISTITEM>Input and output in a variety of formats, new formats can be added
easily by the user
</LISTITEM>
</ITEMIZEDLIST>
<command>&dhpackage;</command> includes a Python interpreter for automation.
</para>
<para>
At present <command>&dhpackage;</command> 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 (<command>&dhpackage;</command> 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. <command>&dhpackage;</command>'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.
</para>
<para>
<command>&dhpackage;</command> supports a space ball as input device.
</para>
<para>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.
</para>
</refsect1>
<refsect1>
<title>SEE ALSO</title>
<para>rasmol (1), gperiodic (1).</para>
<para>Complete HTML documentation may be found in
/usr/share/doc/viewmol.
</para>
</refsect1>
<refsect1>
<title>AUTHOR</title>
<para><command>&dhpackage;</command> was written by
Jrg-Rdiger Hill
<<email>joehill@users.sourceforge.net</email>>.
</para>
<para>This manual page was written by &dhusername; <&dhemail;> for
the &debian; system (but may be used by others).</para>
<!-- <para>Permission is granted to copy, distribute and/or modify
this document under the terms of the <acronym>GNU</acronym> Free
Documentation License, Version 1.1 or any later version
published by the Free Software Foundation; with no Invariant
Sections, no Front-Cover Texts and no Back-Cover Texts. A copy
of the license can be found under
<filename>/usr/share/common-licenses/FDL</filename>.</para> -->
</refsect1>
</refentry>
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