From chersil@farm.unipi.it Wed Apr 2 05:33:24 1997 Received: from mixer.unipi.it for chersil@farm.unipi.it by www.ccl.net (8.8.3/950822.1) id FAA17897; Wed, 2 Apr 1997 05:25:38 -0500 (EST) Received: from alceo.farm.unipi.it (slip08.unipi.it [131.114.21.29]) by mixer.unipi.it (8.8.0/8.8.0) with SMTP id MAA16625 for ; Wed, 2 Apr 1997 12:26:43 -0100 (GMT) Sender: silvio@mixer.unipi.it Message-ID: <2F7EFA40.41C6@farm.unipi.it> Date: Sun, 02 Apr 1995 12:25:52 -0700 From: Silvio Chericoni Organization: Dipartimento di Scienze Farmaceutiche X-Mailer: Mozilla 3.0SC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: InsightII Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dears CCLers, I have built a protein using InsightII (Biopolymer) and now I need to number it again. Can anybody tell me how ? If it wouldn't be possibile using InsightII, is there another program to get it? Thanks to all that answered Silvio Chericoni Universita' di Pisa Dip. Scienze Farmaceutiche PISA From Greet.Raspoet@chem.kuleuven.ac.be Wed Apr 2 08:33:26 1997 Received: from hartree.quantchem.kuleuven.ac.be for Greet.Raspoet@chem.kuleuven.ac.be by www.ccl.net (8.8.3/950822.1) id HAA18743; Wed, 2 Apr 1997 07:43:18 -0500 (EST) Received: from localhost by hartree.quantchem.kuleuven.ac.be with SMTP id AA38404 (5.67c/IDA-1.5 for ); Wed, 2 Apr 1997 14:43:20 +0100 Date: Wed, 2 Apr 1997 14:43:20 +0100 (NFT) From: Raspoet Greet To: chemistry@www.ccl.net Subject: CCL:G:SCRF-QUADRUPOLE Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Does anybody know whether it is possible to OPTIMIZE a structure using the SCRF=QUADRUPOLE keyword in Gaussian 94? Thanks Greet greet.raspoet@chem.kuleuven.ac.be Department of Chemistry University of Leuven 3001 Leuven Belgium From boufer@cennas.nhmfl.gov Wed Apr 2 09:33:27 1997 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id JAA19487; Wed, 2 Apr 1997 09:28:33 -0500 (EST) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id JAA23484 for ; Wed, 2 Apr 1997 09:14:55 -0500 (EST) Date: Wed, 2 Apr 1997 09:14:55 -0500 (EST) From: Ahmed Bouferguene X-Sender: boufer@cennas Reply-To: Ahmed Bouferguene To: chemistry@www.ccl.net Subject: G-92 : Printing the Core Hamiltonian matrix? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello everybody, Does anyone know if there exists any option in G-92 allowing to print out the core hamiltonian matrix ? From eyermacj@a1.lldmpc.umc.dupont.com Wed Apr 2 16:33:31 1997 Received: from mhub1.lvs.dupont.com for eyermacj@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@smtp-gw1.email.dupont.com> for chemistry@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@www.ccl.net Message-id: <3342AC34.71CC@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@lldmpc.dnet.dupont.com note that the letter 'l' in the address NOT number 1 From ccl@muse.kaist.ac.kr Wed Apr 2 21:33:33 1997 Received: from muse.kaist.ac.kr for ccl@muse.kaist.ac.kr by www.ccl.net (8.8.3/950822.1) id UAA23963; Wed, 2 Apr 1997 20:39:39 -0500 (EST) Received: (from ccl@localhost) by muse.kaist.ac.kr (8.7.5/8.7.3) id KAA04265; Thu, 3 Apr 1997 10:39:04 +0900 Message-ID: <19970403103904.FH62850@muse.kaist.ac.kr> Date: Thu, 3 Apr 1997 10:39:04 +0900 From: ccl@muse.kaist.ac.kr (Computational Chem. List.) To: chemistry@www.ccl.net (Computational Chemistry List) Subject: About submission to "Molecular Simulation" X-Mailer: Mutt 0.60-h9 Mime-Version: 1.0 I want to submit my recent work to "Molecular Simulation". So, please post informations about Molecular Simulation such as how to make a manuscript, where to submit and home-page URL etc. Thanks in advance... -- Theoretical Chemistry Lab., KAIST e-mail:ccl@muse.kaist.ac.kr From vedi0999@stallion.jsums.edu Wed Apr 2 21:39:59 1997 Received: from stallion.jsums.edu for vedi0999@stallion.jsums.edu by www.ccl.net (8.8.3/950822.1) id UAA23983; Wed, 2 Apr 1997 20:52:17 -0500 (EST) Received: from localhost by stallion.jsums.edu (AIX 3.2/UCB 5.64/4.03) id AA43717; Wed, 2 Apr 1997 19:53:33 -0600 Date: Wed, 2 Apr 1997 19:53:32 -0600 (CST) From: Venkateswarlu Divi To: chemistry@www.ccl.net Subject: hydrogen bonding interaction energies Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everybody, I am interested in designing some non-natural analogs of DNA bases for triple helix forming oligonucleotides. For this part of the work, I want to use ab initio models for 'reasonably' accurate intermolecular interactions (interested to estimate free-energy of solvation and binding energies) between third base and major groove regions of native DNA base-pair. While I understand that a basis-set of at least 6-31G* is needed to acheive 'reasonable' accuracy, I am wondering whether anybody on the NET would suggest me an economic basis set that gives better/at least similar results of 6-31G* basis set, yet computationally cheaper than 6-31G*. If such basis set exist, Could you please give me references and comments on the performance of such basis sets? Also, I appreciate if somebody brings to my notice any work on theoretical design of non-natural bases for anti-sense oligonucleotides! with regards and thanks in advance divi