To: lwn@eklektix.com
Subject: [comp.os.linux.announce] Viewmol 2.1 - GUI front-end for some scientific applications
From: Elizabeth Coolbaugh <liz@stout.atd.ucar.edu>
Date: 10 Feb 1998 13:14:09 -0700

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From: jrh@helios.qc.ag-berlin.mpg.de (Joerg-Ruediger Hill)
Newsgroups: comp.os.linux.announce
Subject: Viewmol 2.1 - GUI front-end for some scientific applications
Followup-To: comp.os.linux.misc
Date: Tue,  3 Feb 1998 13:07:28 GMT
Organization: AG Quantenchemie an der Humboldt-Uni, Max-Planck-Ges.
Message-ID: <pycola.886511248.25711@laulujoutsen.pc.helsinki.fi>

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Viewmol 2.1 has been released.

What is Viewmol ?
Viewmol is a graphical front end for some quantum chemical as well as for some
molecular modelling programs. It is able to visualize results of such calcula-
tions. The program is able to show the geometry of a molecule, to trace a geo-
metry optimization or a MD trajectory, to animate normal vibrations of a mole-
cule or to show them as arrows, to draw IR, Raman, and inelastic neutron scat-
tering spectra of a molecule, an MO energy level or density of states diagram,
basis functions, molecular orbitals, and electron densities of a molecule and
to show forces acting on each atom in a certain configuration. All drawings
generated by Viewmol can be saved as TIFF, HPGL, or PostScript files. Anima-
tions of normal modes can be converted to a video (MPEG) or animated GIF file,
e. g. for inclusion into World Wide Web documents (requires additional pro-
grams available on the Internet). The program can also be used as an interface
to the freeware ray tracing program Rayshade. A file containing a description
of the scene for this program may be generated and the ray tracing program can
be used from within Viewmol.
At present Viewmol includes input filters for Discover, DMol/DSolid/DMol3,
Gaussian 9x, Gulp, and Turbomole outputs as well as for PDB files. It is
easy to write additional input filters for other output formats.

What is new in version 2.1 ?
- - perspective drawing mode with shadows
- - ability to move view point
- - automatic determination of bond orders
- - output of resolution independent Postscript files even for
  drawings with shaded surfaces
- - ability to read observed spectra and overlay them over the
  calculated ones
- - ability to annotate the drawing in the main window
- - no hard wired limits on the number of bonds per atom anymore
  (metal organic complexes should now work)
- - speed up of drawing of isosurfaces
- - ability to save a number of configurational settings directly
  from the program without need to edit X resources
- - improved input filter for Gaussian 9x and Turbomole
- - introduction of output filters to write structures in different
  formats
- - Viewmol now runs more or less with Lesstif
- - a lot of bug fixes

What operating systems does Viewmol run on ?
Viewmol was developed using Linux, but it was also ported (or better
recompiled) on a number of other operating systems. Currently, pre-
compiled binaries are available for Linux (dynamically linked with
Lesstif, statically linked with Motif), AIX, and IRIX. The program
should also run on OSF1 and HP-UX, but due to a lack of direct access
to such hardware I couldn't test it.

Where do I get Viewmol ?
Viewmol can be downloaded from the Computational Chemistry List archive
(USA):
- - file://ftp.osc.edu/pub/chemistry/software/SOURCES/C/viewmol
or from Akademische Software Kooperation Karlsruhe (Europe):
- - file://ftp.ask.uni-karlsruhe.de/pub/education/chemistry
The source code and the precompiled binaries for Linux will also be
available from Sunsite (USA) or your friendly neighbourhood mirror:
- - file://sunsite.unc.edu/pub/Linux/apps/graphics/visualization
For the second site it may take a few days before the site
administrators have moved the code to the given location.

Jörg-Rüdiger Hill (jrh@qc.ag-berlin.mpg.de)



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