From owner-chemistry ^at^ ccl.net Sun Sep 1 11:06:01 1996 Received: from bedrock.ccl.net for owner-chemistry $#at#$ ccl.net by www.ccl.net (8.7.5/950822.1) id KAA06142; Sun, 1 Sep 1996 10:43:54 -0400 (EDT) Received: from clover.csv.warwick.ac.uk for mailer-daemon-: at :-csv.warwick.ac.uk by bedrock.ccl.net (8.7.5/950822.1) id KAA00062; Sun, 1 Sep 1996 10:43:54 -0400 (EDT) Message-Id: <7529.199609011443-: at :-clover.csv.warwick.ac.uk> Received: from chem.warwick.ac.uk by clover.csv.warwick.ac.uk with SMTP id PAA07529; Sun, 1 Sep 1996 15:43:51 +0100 (BST) Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA29409; Sun, 1 Sep 96 16:03:38 +0100 From: Craig Wilson Subject: Gaussian 94 cube files To: CHEMISTRY*- at -*ccl.net Date: Sun, 1 Sep 96 16:03:37 BST Reply-To: C.Wilson -x- at -x- 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 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 ":at:" warwick.ac.uk * * Dept. of Chemistry * * University of Warwick * * COVENTRY Phone: 01203-523523 ext. 2187 (UK) * * CV4 7AL * * England, UK. * *******************************************************************************