From eyermacj-!at!-a1.lldmpc.umc.dupont.com Wed Apr 2 16:33:31 1997 Received: from mhub1.lvs.dupont.com for eyermacj %-% at %-% a1.lldmpc.umc.dupont.com by www.ccl.net (8.8.3/950822.1) id PAA21950; Wed, 2 Apr 1997 15:54:39 -0500 (EST) Received: from mhub2.lvs.dupont.com by mhub1.email.dupont.com; Wed, 2 Apr 97 13:55:51 -0500 Received: from smtp-gw1.email.dupont.com by mhub2.email.dupont.com with ESMTP; Wed, 2 Apr 1997 13:55:50 -0500 Received: from esds01.es.dupont.com by smtp-gw1.email.dupont.com (PMDF V5.0-6 #19050) id <01IH8DHGE7IUQS0PCL.,at,.smtp-gw1.email.dupont.com> for chemistry ^%at%^ www.ccl.net; Wed, 02 Apr 1997 13:55:43 -0500 (EST) Received: by esds01.es.dupont.com; id AA03739; Wed, 02 Apr 1997 13:55:40 -0500 Date: Wed, 02 Apr 1997 13:57:56 -0500 From: Joseph Eyerman Subject: Electrostatic Potential Maps To: chemistry |-at-| www.ccl.net Message-id: <3342AC34.71CC*- at -*a1.lldmpc.umc.dupont.com> MIME-version: 1.0 X-Mailer: Mozilla 2.0 (Macintosh; I; PPC) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Url: http://www.ccl.net/ccl/welcome.html#3 I would appreciate any suggestions on programs which can calculate and display the difference in the electrostatic potential maps between two molecules. For example, given the electrostatic potential map for benzene and the ESP map for pyridine, return a map which shows the difference in the region of the pyridine nitrogen atom. The molecules are superimposed before their maps are generated and the ESP maps are either on the solvent-accessible surface or at a given electron density. It would be useful if the program could work with output from Gaussian and/or MOPAC. Thanks in advance for any suggestions! Joe Eyermann DuPont Merck Pharmaceuticals eyermacj#* at *#lldmpc.dnet.dupont.com note that the letter 'l' in the address NOT number 1