From mailer-daemon@csv.warwick.ac.uk Mon Sep 9 11:54:12 1996 Received: from clover.csv.warwick.ac.uk for mailer-daemon@csv.warwick.ac.uk by www.ccl.net (8.7.5/950822.1) id LAA23528; Mon, 9 Sep 1996 11:11:46 -0400 (EDT) Message-Id: <6065.199609091511@clover.csv.warwick.ac.uk> Received: from chem.warwick.ac.uk by clover.csv.warwick.ac.uk with SMTP id QAA06065; Mon, 9 Sep 1996 16:11:41 +0100 (BST) Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA19731; Mon, 9 Sep 96 16:31:50 +0100 From: Craig Wilson Subject: SUMMARY: G94 cube files To: CHEMISTRY@www.ccl.net Date: Mon, 9 Sep 96 16:31:50 BST Reply-To: C.Wilson@csv.warwick.ac.uk Organization: University of Warwick, COVENTRY, CV4 7AL, England, UK. Telephone: 01203-523523 ext. 2187 (International +44 120-352-3523 ext. 2187) Mailer: Elm [revision: 70.85] Hi CCLers, A short while ago, I posted a question about transforming the format of the data obtained from a Gaussian 94 'cube' file. I received a few replies, including one from the ever-helpful Doug Fox at Gaussian. Most people suggested writing a Fortran code to do the work, as set out in the Gaussian manual. However, one reply pointed to an available program to do the job. All of the replies are summarised below, following a copy of the original posting. Craig Wilson -------------------------------------------------------------------------------- ORIGINAL POSTING -------------------------------------------------------------------------------- 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 . . . . . . 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: C.Wilson@warwick.ac.uk * * Dept. of Chemistry * * University of Warwick * * COVENTRY Phone: 01203-523523 ext. 2187 (UK) * * CV4 7AL * * England, UK. * ******************************************************************************* -------------------------------------------------------------------------------- REPLIES -------------------------------------------------------------------------------- From: Omer Organization: Department of Chemistry, Imperial College X-Mailer: Mozilla 3.0 (X11; I; IRIX 6.2 IP22) Mime-Version: 1.0 To: C.Wilson@csv.warwick.ac.uk Cc: CHEMISTRY@ccl.net Subject: Re: CCL:G:Gaussian 94 cube files References: <7529.199609011443@clover.csv.warwick.ac.uk> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Status: RO 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 o.casher@ic.ac.uk ******************************************************************************** From: Gerd Raether To: C.Wilson@csv.warwick.ac.uk In-Reply-To: <7529.199609011443@clover.csv.warwick.ac.uk> (message from Craig Wilson on Sun, 1 Sep 96 16:03:37 BST) Subject: Re: CCL:G:Gaussian 94 cube files Status: RO Dear Dr. Wilson, the information content, and a hint how to process it with little FORTRAN code is described in the g94-manual under the keyword CUBE. You can transform then the data readable with e.g. GNUPLOT or MATHEMATICA. Regards, Gerd ******************************************************************************** From: Nathaniel (noj) Malcolm Message-Id: <16873.9609021021@hpi.ch.man.ac.uk> Subject: Re: CCL:G:Gaussian 94 cube files To: C.Wilson@csv.warwick.ac.uk Date: Mon, 2 Sep 96 11:21:08 BST In-Reply-To: <7529.199609011443@clover.csv.warwick.ac.uk>; from "Craig Wilson" at Sep 1, 96 4:03 pm Mailer: Elm [revision: 70.85] Status: RO if you read the manual (probably the g92 one) it will tell you how to write a 6 line piece of fortran to convert to any 'format' you want if you don't have the manual for g92 , look at the format of the 'cube' file d in to a fortran program then simply write out in your desired format. of course if you have no fortan compiler this may be a bit tricky ******************************************************************************** From: fox%gaussian.com@lorentzian.com (Doug Fox) Subject: CCL:G:Gaussian 94 cube files (fwd) To: C.Wilson@csv.warwick.ac.uk Date: Mon, 2 Sep 1996 21:25:17 -0400 (EDT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Status: RO Craig, The structure of the G94 cube files is discussed for a couple of pages in the G94 User's Reference with the Cube keyword. The easiest is to write a code in Fortran and some sample loops are given. You can use this to read through the G94 generated cube and write one in the order your colleague wants. I don't have the page number handy but if you have troubles following things let me know, help@gaussian.com. Douglas J. Fox Director of Technical Support help@gaussian.com ******************************************************************************** -- ******************************************************************************* * Craig Wilson (Ph.D Student) e-mail: C.Wilson@warwick.ac.uk * * Dept. of Chemistry * * University of Warwick * * COVENTRY Phone: 01203-523523 ext. 2187 (UK) * * CV4 7AL * * England, UK. "This isn't a soap opera - it's real life!" * *******************************************************************************