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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><para>Building and editing of molecules</para></LISTITEM>
<LISTITEM><para>Visualization of the geometry of a molecule</para></LISTITEM>
<LISTITEM><para>Tracing of a geometry optimization or a MD trajectory</para></LISTITEM>
<LISTITEM><para>Animation of normal vibrations or to show them as arrows</para></LISTITEM>
<LISTITEM><para>Drawing of IR, Raman, and inelastic neutron scattering spectra</para></LISTITEM>
<LISTITEM><para>Drawing of an MO energy level or density of states diagram</para></LISTITEM>
<LISTITEM><para>Drawing of basis functions, molecular orbitals, and electron densities</para></LISTITEM>
<LISTITEM><para>Display of forces acting on each atom in a certain configuration</para></LISTITEM>
<LISTITEM><para>Display of Miller planes in crystals</para></LISTITEM>
<LISTITEM><para>Calculation of thermodynamic properties for molecules andreactions</para></LISTITEM>
<LISTITEM><para>Drawings generated by <command>&dhpackage;</command> can be saved as TIFF, HPGL, or
PostScript files</para></LISTITEM>
<LISTITEM><para>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)</para>
</LISTITEM>
<LISTITEM><para>Interface to the freeware ray tracing program <application>RAYSHADE</application> (input
file generation and use of <application>RAYSHADE</application> from within <command>&dhpackage;</command>)
</para></LISTITEM>
<LISTITEM><para>Input and output in a variety of formats, new formats can be added
easily by the user
</para></LISTITEM>
</ITEMIZEDLIST>
<command>&dhpackage;</command> includes a Python interpreter for automation.
</para>
<para>
At present <command>&dhpackage;</command> includes input filters for
<application>DISCOVER</application>, <application>DMOL</application>,
<application>GAMESS</application>, <application>GAUSSIAN 9X</application>,
<application>GULP</application>, <application>MOPAC</application>, and
<application>TURBOMOLE</application>
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 <application>TURBOMOLE</application> coordinate files. <command>&dhpackage;</command>'s
file format has been added to <application>BABEL</application> so that
<application>BABEL</application> 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
Jörg-Rüdiger 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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