Subject: AVS interface to ab-initio packages?

From: "Michael Engel (The Hebrew University)" <[email-masked]>
Date: Wed, 24 Nov 1993 15:30:31 +0200 (GMT+0200)

Hello,
I would like to find out if there is a group of
modules workable in AVS that processes results from
ab-initio calculations (Gaussian-90, MOPAC, AMPAC,
Gamess). Is there such a package (free or commercial)?
Thanks in advance,
Michael (please answer to [email-masked])

24 November 1993.

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From: [email-masked] (Eugene Fleischmann)
Date: Wed, 24 Nov 93 09:56:28 EST

There is an excellent Graphical User Interface (non-AVS) for
Silicon Graphics workstations, and soon for generic X-Window
workstations, that not only graphically displays results
from ab initio calculations, but also can perform many other
kinds of functions.  Some of these include: building and
importing structures from other programs, setting up input 
decks for Gaussian 92, DGauss, MNDO93, and CADPAC, transparently
submitting, monitoring, and controlling the execution of 
chemistry jobs on the backend computer system.  The software
provides tools so that the user can also add his favorite 
chemistry package.

For more information please call Mark Cole at 612-683-3688.

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
	Eugene D. Fleischmann, Ph.D.
	Computational Chemist
	Cray Research, Inc.		(609) 252-1250
	121 Commons Way			[email-masked]
	Princeton, NJ  08540
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" <[email-masked]>
Date: Wed, 24 Nov 1993 10:26:37 -0500 (EST)

The AVS Chemistry Viewer, currently sold by Molecular Simulations, Inc.
(but this will change within a week or so -- keep your eyes open for an
announcement) is designed to connect quantum mechanical programs with
visualization.  Currently the Viewer will read files from G90, G92, MOPAC
(and, by default AMPAC), Molfiles, and BGF files (the biograf format).
It will also write input files for these, allow users to sketch molecules
or read them in (PDB format is also supported), manipulate them, etc. The
program also reads the output files from these programs and will allow
you to examine densities, orbitals, surfaces, volumes, and much more.

After the announcement (see above), the AVS Chemistry Viewer will be 
expanded.  In the near future, look for it to read output from CADPAK,
GAMESS, Spartan, G88, AMPAC 4.5 and more.

Doug

Douglas A. Smith
Assistant Professor
Department of Chemistry
 and member,
Center for Drug Design and Development
The University of Toledo
Toledo, OH  43606-3390

voice    419-537-2116
fax      419-537-4033
email    [email-masked]

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From: "Donald M. Frederick" <[email-masked]>
Date: Wed, 24 Nov 93 08:17:40 -0800

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AVS has a special package that is available as an extra cost add-on to the
regular AVS software. The package provides a graphical front-end/back-end
for both Gaussian and MOPAC. We have some users in our Chemistry Dept. who
were quite impressed by it. Contact your local AVS rep for more info.

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	[email-masked]       |      University of California, Irvine
	     [email-masked]       |      Irvine, CA  92717
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