Subject: CCL: Summary on electron density plotting programs

From: "Artem R. Oganov" <[email-masked]>
Date: Fri, 1 Jun 2001 14:53:59 +0100

Dear CCLers,

Many thanks for replies. There is a number of programs that can plot
electron density distributions. Among those are SURFER, AVS, VU, Molden,
Gnuplot, Rasmol, gOpenMol, OpenDX. Below is a summary of replies.

Artem R. Oganov

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Dear Dr. Oganov,
    I believe that you can use Rasmol (or Raswin for windows), that can be
found
at:
http://www.bernstein-plus-sons.com/software/rasmol/#CodeAndBinaries

    You can vizualise the electron density in a "4D" scheme, using 3
dimensions
for geometric points and a "fourth" dimension displayed by a color scale,
named
"temperature" by the rasmol program.
    See the example for electrostatic potential, that have positive and
negative
values, at:
http://www.dqf.ufpe.br/~zaldini/agoa_esp.html

    I hope this help you.
    Cheers.
Marcelo Zaldini Hernandes
E-mail: [email-masked]
------------------------------------------------

Maybe molden works if you supply the correct input?
http://www.caos.kun.nl/~schaft/molden/molden.html

Regards,
Mark Saeys

http://lptnt01.rug.ac.be/chemical.engineering
-------------------------------------------------
I think what you need is Molden:

http://www.cmbi.kun.nl/~schaft/molden/molden.html

best regards
modest
Modest von Korff
-------------------------------------------------
Look at gopenmol. It reads a couple of different density formats, but if
it doesn't support the one you have your data in, it is easy to make a
small program (or script inside gopenmol) to do that for you. It makes
very nice plots and has plenty of options. You will find it compiled for
linux and windows.

http://www.csc.fi/~laaksone/gopenmol/gopenmol.html

Hope this helps,

Atte

	[email-masked]
----------------------------------------------------
Molden is a good choice, as is gOpenMol, or OpenDX.

					-fred

					Frederick P. Arnold, Jr.
					NUIT, Northwestern U.
					[email-masked]
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Dear Artem,

I use the program VU:
http://www.cerca.umontreal.ca/vu/welcome.html

It is freely available to universities, but they "usually ask for a
contribution to its development of at least $100" (dixit their
website). It runs on various UNIX platforms.

The learning curve is a little steep (because it uses some relatively
abstract concepts), but it is very powerful and flexible.

It reads Gaussian "cube" files:
Vu -i gaussian density.cube

Guillaume Lamoureux
-----------------------------------------------------

-----------------------------------------------------
Artem R. Oganov
Department of Geological Sciences
University College London
Gower Street
London WC1E 6BT

tel: +44 (020)-7679-3344
fax: +44 (020)-7387-1612
email: [email-masked]
http://slamdunk.geol.ucl.ac.uk/~artem
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