Subject: CCL: Summary: Viewmol problem / IR data visualization

From: Christian Boehme <Christian.Boehme..at..uni-bochum.de>
Date: Tue, 3 Jun 2003 18:29:00 +0200

Dear all,

this is the summary for the following original questions:

[I want to use Viewmol for IR data visualization, because it imitates the
look of experimental spectra. I compiled version 2.3 from the
sourceforge website without problems (the binaries did not work for me).
However, each file loading attempt, including the contained examples,
results in a "wrong file type error", even if I specify the type on the
command line. Does anyone have an idea what's wrong?

Alternatively, does anyone know another program which shows Gaussian98
calculated IR spectra in a way resembling an experimental spectrum,
preferably under Linux? I think this question has been asked before, but
I did not find it in the archives. WebMO is not a good solution for me,
because of the webserver requirements.]

1. Regarding viewmol it was suggested to try setting the system language of my linux box to English, which did not help.

2. As alternatives for IR specra visualization I got the following recommendations:

- SWizard (Windows NT/2000/XP): http://www.obbligato.com/software/swizard/
(Looks nice, but I did not test it because it is for Windows only)

- MOLDRAW (Windows): http://www.chimifm.unito.it/fisica/moldraw/avail.html
(Also not tested)

- From CCL: http://www.ccl.net/cca/software/SOURCES/C/IR-spectrum/index.shtml
(Together with a little bit of perl scripting and Grace (http://plasma-gate.weizmann.ac.il/Grace/) this is what I ended up using)

Here are the (slightly shortened) original answers:

> From Matthias Mann <Matthias.Mann..at..chemie.tu-dresden.de>:
[Hi Christian,

in my case the same problem was due to an different language
environment. I compiled Viewmol 2.3 under SuSE Linux 8.0 
(english environment) and it doesn't run under the complete same
installation with german environment. Changing the system
language solved the problem.
Generally, the program seems to be very sensitive to installation
changes, e.g. the path to the executables and convert scripts.
So I had the same error also in case of changing the installation
path, although I adjusted the VIEWMOLPATH variable.
You should try to compile, install and use the program on the same
system with default path structure.

Matthias

-- 
Dr. Matthias Mann 
Fachrichtung Chemie, TU Dresden, D-01062 Dresden
Tel./Fax: +49 (351) 463-34286
Email: Matthias.Mann..at..chemie.tu-dresden.de]

> From "S. I. Gorelsky" <gorelsky..at..stanford.edu>:
[Hello,

This program can help:  http://www.obbligato.com/software/swizard/

it will process G98 files with IR data.

With regards,

S. Gorelsky]

> From Bartolomeo Civalleri <bartolomeo.civalleri..at..unito.it>:
[Dear Christian,

I would like to suggest you to
try the MOLDRAW program, available free of charge, from:

http://www.chimifm.unito.it/fisica/moldraw/avail.html

You can import a G98 frequency calculation output
and then you can both animate the vibrational normal modes
and simulate either a IR or a Raman spectra.

All the best
Mimmo

Dr Bartolomeo Civalleri
Dipartimento di Chimica IFM, Universita' di Torino
Via P. Giuria 7 I-10125 Torino (Italy)
Phone: +39-011-6707564   Fax: +39-011-6707855
E-mail: bartolomeo.civalleri..at..unito.it]

From: "Jeremy R. Greenwood" <jeremy..at..compchem.dfh.dk>:
[Hi Christian,

I use a trivial amount of scripting and spectrum.c 
http://www.ccl.net/cca/software/SOURCES/C/IR-spectrum/index.shtml
to create discrete data, then paste the output into a spreadsheet 
and graph it. Works for me. You should be able to do it with gnu/Linux.

Hope this helps,

Jeremy
----------------------------------------------------------------------
Jeremy Greenwood                                  jeremy..at..greenwood.net
Department of Medicinal Chemistry                      bh +45 35306117
The Danish University of Pharmaceutical Sciences       fx +45 35306040
Universitetsparken 2, DK-2100 Copenhagen, Denmark      ah +45 32598030
----------------------------------------------------------------------
]

-- 
Dr. Christian Boehme                                
Lehrstuhl f|r theoretische Chemie	      Private:
Ruhr-Universitdt Bochum 		      Dorstener Str. 40
44780 Bochum				      44787 Bochum
Germany 				      Germany
email:Christian.Boehme..at..theochem.uni-bochum.de email:ChristianBoehme..at..web.de
phone:+49-(0)234-32 22121		      phone:+49-(0)234-3243655
fax:  +49-(0)234-32 14045		      fax:  +49-(0)234-3246741