Subject: [Fwd: CCL:electrostatic potential surface]

From: Marcelo Zaldini Hernandes <[email-masked]>
Date: Tue, 16 Jan 2001 14:50:51 -0200

Dear Teigen/Shobe,
    I'm developing a fortran code to explore ESP surfaces, named AGOA
(http://www.dqf.ufpe.br/~zaldini/agoa.html).
    It reads a Gaussian CUBE file, identifying their maxima and minima
(for electrostatic potential values), and following, it writes a file
with the molecular geometry surrounded by these selected points, that
may be as much points as you need. This final file has a typical XYZ
format and can be read by several programs, like Rasmol, Chime, Re-view,
etc.
    In the case of you get interested, I can provide you the AGOA
executable for several plataforms (Windows, Linux, FreeBSD, Sun-Solaris,
IBM-Aix).
    Best Regards.

--
**************************************
Marcelo Zaldini Hernandes

PhD Student
Depart. de Quimica Fundamental
CCEN - UFPE - Recife - Pernambuco
Fone: 081 - 3271-8440 - ramal 45 ou 32
Fax: 081 - 3271-8442

http://www.dqf.ufpe.br/~zaldini
E-mail: [email-masked]
**************************************

Subject: CCL:electrostatic potential surface
From: Knut Teigen <[email-masked]>
To: [email-masked]
Date: Tue, 16 Jan 2001 12:59:30 +0100

Dear Computational Chemists,

I have a question regarding electrostatic potential surfaces that I hope 
you will be able to help me with:

I have a 30 atom structure of a organic compound.
I would like to calculate the difference in in the electrostatic surface 
potential of this structure and the reduced form of the same coumpound. 
Then I would like to visualize the difference in electrostatic surface 
potential between these two compounds as a colored surface on one of them.

Is there any software available out there that can do this for me?

Kind regards
Knut Teigen
_____________________________________________________

Knut Teigen                                telephone: +4755586328
Dept. of Biochemistry                  fax: +4755586400
Faculty of Medicine                     mobile: +4792428369
University of Bergen                    eMail: [email-masked]
Norway
_____________________________________________________

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