Subject: Gaussian 94 cube files

From: Craig Wilson <[email-masked]>
Date: Sun, 1 Sep 96 16:03:37 BST

Hi everyone,

A colleague of mine has asked me to obtain the electrostatic potential for a
series of molecules using the Gaussian 94 Cube=Potential function. The problem
is the format of the "cube" file. He wants the output to be in the form

<cartesian co-ordinates>	<potential>
	.			     .
	.			     .
	.			     .

whereas the cube file just contains some information about the size of the cube,
and the step size in each direction, along with the potentials. I know that the
cube file contains all the information I need, but I'm not sure how to go
about getting it! Does anyone know of any programs which will allow me to
manipulate cube files and produce output containing cartesian co-ordinates and
potentials, or can anyone offer any tips?

Yours gratefully,

Craig Wilson
--
*******************************************************************************
* Craig Wilson (Ph.D Student)               e-mail: [email-masked]    *
* Dept. of Chemistry                                                          *
* University of Warwick                                                       *
* COVENTRY                           Phone:    01203-523523 ext. 2187   (UK)  *
* CV4 7AL                                                                     * 
* England, UK.                                                                *
*******************************************************************************

---

From: Omer <[email-masked]>
Date: Sun, 01 Sep 1996 17:18:18 +0100

If you have IRIS Explorer 2.2.2 running on an SGI, the EyeG94cube module
will do what you want. You can get it by ftp from
argon.ch.ic.ac.uk/pub/eyechem/2.2.2/.

Enjoy!

Omer  

-- 
Omer Casher  *Your Web Mechanic*  http://www.ch.ic.ac.uk/omer/     
Department of Chemistry, Imperial College, London SW7 2AY   
+44 171-594-5795  [email-masked]