Subject: RE: Gaussian revised GUI

From: "Dillen J, Prof" <[email-masked]>
Date: Thu, 13 Dec 2001 07:13:55 +0200

> Who's willing to pay Gaussian, Inc. to rewrite their code ...

Considering the long computational times involved in running
a QM job, any good GUI will have to offer the alternative
of running a calculation in the background. This implies that
all the button clicks and check boxes are somehow translated 
into commands/keywords and written to a file. If the original 
keyword syntax works, I see no reason why it should be redesigned 
and/or rewritten. Besides, a GUI that offers scripting will 
have to fall back to the old keyword driven operation.

> It would not surprise me if doing the GUI (or API) is harder 
> work than getting the algebra of the QM code "right", too.

In contrast to the writing of QM code which is done after "it works",
designing a GUI is a never-ending operation. See Microsoft: every
version of Word looks different. Obviously, part of these changes
are done to keep the interest in their development tools high,
but a lot of the changes are intended to improve ease of use.
In a sence, Microsoft has an easy job because they only support
Windows. Designing a GUI that will work for all the platforms
currently supported by Gaussian will not be an easy task.

Jan Dillen

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From: "Phillip Matz" <[email-masked]>
Date: Thu, 13 Dec 2001 09:44:31 -0800

Regarding the discussion if a GUI for Gaussian98, what about:

1) G98client available in Chem3D Ultra 5.0 and 6.0 from Cambridgesoft (works
with G98W)
2) Molden 3.7 from Gijs Schaftenaar at the Centre for Molecular and
Biomolecular Informatics (free, works with G98 in linux)
3) GaussView available from Gaussian, Inc.

I haven't used GaussView yet, but the G98W interface provided Chem3D is
pretty easy to use (can run gaussian jobs from Chem3D or by exporting the
G98 input job for you to run manually).  If the linux version is your flavor
of the decade then you can try the Molden 3.7 package which provides a GUI
to G98 as well (and is free to download and try).

Regards,

Phil Matz

-----Original Message-----
From: Computational Chemistry List [mailto:[email-masked]]On
Behalf Of Dillen J, Prof
Sent: Wednesday, December 12, 2001 9:14 PM
To: [email-masked]'
Subject: CCL:Gaussian revised GUI

Jan Dillen

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From: "William F. Polik" <[email-masked]>
Date: Thu, 13 Dec 2001 11:47:55 -0800

WebMO is another excellent computational chemistry GUI.  It is available 
for free at
                    www.webmo.net

WebMO is an entirely web-based interface to popular computational chemistry 
programs.  In addition to Gaussian, it supports MOPAC and GAMESS.

You can conveniently try out the WebMO Working Demo from the above website 
without actually having to install it on your system!  The above website 
also has a good amount of linux and computational chemistry general support 
material .

Some specific follow-ups to previous comments are:

At 03:22 PM 12/12/01, Joe Leonard wrote:
>FWIW, I've not seen anybody redoing MOPAC's GUI, or any other dusty-deck 
>codes.

WebMO is a modern GUI for MOPAC.

At 09:13 PM 12/12/01, Prof J Dillen wrote:
>Designing a GUI that will work for all the platforms currently supported 
>by Gaussian will not be an easy task.

Since WebMO is web-based, it overcomes the platform-dependence of the 
underlying computational chemistry code.  All the user needs is a 
web-browser on his/her desktop computer, irrespective of the platform 
actually running the computational chemistry code.

Also, although the most common method of installing WebMO is on a computer 
that has both the computational chemistry engine and a web-server, WebMO 
supports accessing computational chemistry code on other machines.  Thus 
one instance of WebMO can serve to integrate multiple codes running on 
multiple platforms.

>3) GaussView available from Gaussian, Inc.

4) WebMO 3.1 from www.webmo.net (free, works with any unix flavor, e.g., 
linux, IRIX, AIX, etc.)

Will Polik
[email-masked]
Professor of Chemistry
Hope College