From chemistry-request@server.ccl.net Tue Jan 16 05:10:12 2001 Received: from gip.u-picardie.fr (gip.u-picardie.fr [193.49.184.17]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0GAABd30113 for ; Tue, 16 Jan 2001 05:10:11 -0500 Received: from labo5 (labo5.sa.u-picardie.fr [195.83.150.83]) by gip.u-picardie.fr (8.9.3/8.9.3) with SMTP id LAA31067 for ; Tue, 16 Jan 2001 11:10:11 +0100 Date: Tue, 16 Jan 2001 11:10:11 +0100 Message-Id: <200101161010.LAA31067@gip.u-picardie.fr> X-Sender: fyd-phar@mailx.u-picardie.fr X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: Francois Dupradeau Subject: Gamess: orientation of molecules Dear all, I try to optimize a small structure using GAMESS (using Cartesian coordinates and C1 symetry). I realized that "sometimes" GAMESS inverts (X axis is inverted, I think...) the structure before to optimized it. The problem is that it looks like that it depends on the coordinates of the starting structure (the starting structure is always the same structure, only the coordinates change...) provided in the GAMESS input. Is it possible to PREDICT if the axis inversion will take place or not before to optimize this structure ? (if yes, HOW ?) I think it important to calculate the electrostatic potential... Thanks, Best regards, Francois -- F.-Y. Dupradeau http://www.u-picardie.fr/UPIC/UPJV/recherche/labos/bpd/fyd.htm From chemistry-request@server.ccl.net Tue Jan 16 07:05:01 2001 Received: from smtp1.dti.ne.jp (smtp1.dti.ne.jp [202.216.228.36]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0GC50d31191 for ; Tue, 16 Jan 2001 07:05:00 -0500 Received: from oemcomputer (PPP386.fukuoka-ip.dti.ne.jp [211.132.93.136]) by smtp1.dti.ne.jp (8.9.3/3.7W) with SMTP id VAA03955 for ; Tue, 16 Jan 2001 21:04:59 +0900 (JST) Message-ID: <005501c07fb4$2c1fdb60$885d84d3@oemcomputer> From: "T.Tsuru" To: "CCL, Posting" Subject: MOPAC users group and consortium Date: Tue, 16 Jan 2001 21:02:16 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Hi all ! Is there any users group and consortium of MOPAC ? If you know its web sites, please teach me the URL. Sincerely, Telkuni --------------------------------------------------- Telkuni Tsuru telkuni@venus.dti.ne.jp Representative of Research Information Service of Molecular/with Knowledge Management Bunshi Gijyutu --------------------------------------------------- From chemistry-request@server.ccl.net Tue Jan 16 06:59:38 2001 Received: from rasmus.uib.no (exim@rasmus.uib.no [129.177.12.30]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0GBxcd31174 for ; Tue, 16 Jan 2001 06:59:38 -0500 Received: from (teigen212202) [129.177.212.202] by rasmus.uib.no with esmtp (Exim 3.16) id 14IUlw-00074H-00; Tue, 16 Jan 2001 12:59:33 +0100 Message-Id: <4.2.2.20010116113745.00a7a830@rasmus.uib.no> X-Sender: mbike@rasmus.uib.no X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.2 Date: Tue, 16 Jan 2001 12:59:30 +0100 To: chemistry@ccl.net From: Knut Teigen Subject: electrostatic potential surface Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Dear Computational Chemists, I have a question regarding electrostatic potential surfaces that I hope you will be able to help me with: I have a 30 atom structure of a organic compound. I would like to calculate the difference in in the electrostatic surface potential of this structure and the reduced form of the same coumpound. Then I would like to visualize the difference in electrostatic surface potential between these two compounds as a colored surface on one of them. Is there any software available out there that can do this for me? Kind regards Knut Teigen _____________________________________________________ Knut Teigen telephone: +4755586328 Dept. of Biochemistry fax: +4755586400 Faculty of Medicine mobile: +4792428369 University of Bergen eMail: knut.teigen@pki.uib.no Norway _____________________________________________________ From chemistry-request@server.ccl.net Tue Jan 16 09:02:31 2001 Received: from hcm-fw1-ext.hcm-fw1.vnn.vn ([203.162.44.33]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f0GE1nd31978 for ; Tue, 16 Jan 2001 09:01:53 -0500 Received: from vnuserv.vnuhcm.edu.vn by hcm-fw1-ext.hcm-fw1.vnn.vn via smtpd (for server.ccl.net [192.153.40.39]) with SMTP; 16 Jan 2001 13:54:13 UT Received: from Mail-Gateway.hcmuns.edu.vn (Services.hcmuns.edu.vn [172.29.16.4]) by vnuserv.vnuhcm.edu.vn (8.9.3/8.8.7) with ESMTP id OAA27483; Tue, 16 Jan 2001 14:26:49 GMT Received: from vnuserv.vnuhcm.edu.vn. by VNU-Gateway with ESMTP Ver (1.1Plus) for recipient addresses : Received: from mailbox.hcmuns.edu.vn (Mailbox.hcmuns.edu.vn [172.29.1.10]) by HCMU Mail-Gateway At Wed, 17 Jan 2001 04:06:22 +0700 (VN) VietNam Received: from chemsrv (www-chemdep.hcmuns.edu.vn [172.29.2.231]) by mailbox.hcmuns.edu.vn (8.8.5/SCA-6.6) with SMTP id VAA21685 for ; Tue, 16 Jan 2001 21:13:01 +0700 (VN) Message-ID: <002201c07fc5$1923df00$41041dac@chem.hcmuns.edu.vn> Reply-To: "Phung Quan" From: "Phung Quan" To: Subject: Solvent in G98W Date: Tue, 16 Jan 2001 21:03:27 +0700 Dear CCLers, We are using G98W. We'd like to calculate free energy (delta G) of an organic compound in many kinds of solvents. However we could only do this in some solvents which are available in Gaussian 98. In case we want to operate in other solvent such as cyclopentanon, what should we do? We really need your help! Best regards Phung Quan From chemistry-request@server.ccl.net Tue Jan 16 10:21:46 2001 Received: from ksmail.netcologne.de (ksmail.netcologne.de [194.8.194.97]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0GFLjd32672 for ; Tue, 16 Jan 2001 10:21:45 -0500 Received: from cosmologic.de (dial-195-14-233-28.netcologne.de [195.14.233.28]) by ksmail.netcologne.de (8.9.3/8.9.3) with ESMTP id QAA22981; Tue, 16 Jan 2001 16:21:42 +0100 (MET) Message-ID: <3A64672B.868C6FEE@cosmologic.de> Date: Tue, 16 Jan 2001 16:22:19 +0100 From: "Dr. Andreas Klamt" Organization: COSMOlogic GmbH&CoKG X-Mailer: Mozilla 4.7 [de] (Win98; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: Knut Teigen CC: chemistry@ccl.net Subject: Re: CCL:electrostatic potential surface References: <4.2.2.20010116113745.00a7a830@rasmus.uib.no> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Knut, as I mentioned recently in the CCL, it is physically more reasonable to consider the COSMO surface charge density sigma as a local measure of polarity on the surface than ESP. For examples see our homepage www.cosmologic.de. Our software COSMOtherm can very well visualize sigma on the surface, and with a small change it will visualize the difference in sigma. Andreas -------------------------------------------------------------------------------- Dr. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: 49-2171-73168-1 Fax: ...-9 e-mail: andreas.klamt@cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Jan 16 10:26:13 2001 Received: from ksmail.netcologne.de (ksmail.netcologne.de [194.8.194.97]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0GFQDd32713 for ; Tue, 16 Jan 2001 10:26:13 -0500 Received: from cosmologic.de (dial-213-168-89-11.netcologne.de [213.168.89.11] (may be forged)) by ksmail.netcologne.de (8.9.3/8.9.3) with ESMTP id QAA23491; Tue, 16 Jan 2001 16:25:26 +0100 (MET) Message-ID: <3A64680B.D58625E5@cosmologic.de> Date: Tue, 16 Jan 2001 16:26:03 +0100 From: "Dr. Andreas Klamt" Organization: COSMOlogic GmbH&CoKG X-Mailer: Mozilla 4.7 [de] (Win98; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: Phung Quan CC: chemistry@ccl.net Subject: Re: CCL:Solvent in G98W References: <002201c07fc5$1923df00$41041dac@chem.hcmuns.edu.vn> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Phung, this can be done with COSMOtherm. See our homepage www.cosmologic.de and reference therein. We can treat any solvent, even mixtures at variable temperature. Presently this can be done only based on DMol3/COSMO or Turbomole/COSMO calculations, but (hopefully) very soon, End of January?) the next Gaussian subrelease will work together with our COSMOtherm software as well. Andreas -------------------------------------------------------------------------------- Dr. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: 49-2171-73168-1 Fax: ...-9 e-mail: andreas.klamt@cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Jan 16 10:42:54 2001 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0GFgsd00307 for ; Tue, 16 Jan 2001 10:42:54 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id KAA17534; Tue, 16 Jan 2001 10:42:51 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Tue, 16 Jan 2001 10:41:49 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0G7900BIQI54AP@lvlmail.unitedcatalysts.com>; Tue, 16 Jan 2001 10:39:04 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Tue, 16 Jan 2001 10:42:08 -0500 Content-return: allowed Date: Tue, 16 Jan 2001 10:42:05 -0500 From: "Shobe, Dave" Subject: RE: electrostatic potential surface To: "'Knut Teigen'" , chemistry@ccl.net Message-id: <157A51F55AAAD3119CD70008C7B1629DDAABE1@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 I'd be interested in the anwers to this but I also have a question. Reducing the molecule, either by adding an electron or by adding hydrogen, will cause the surface of the molecule (as defined by an iso-electron-density surface) to move. How does one normally handle that? --David Shobe -----Original Message----- From: Knut Teigen [mailto:knut.teigen@pki.uib.no] Sent: Tuesday, January 16, 2001 7:00 AM To: chemistry@ccl.net Subject: CCL:electrostatic potential surface Dear Computational Chemists, I have a question regarding electrostatic potential surfaces that I hope you will be able to help me with: I have a 30 atom structure of a organic compound. I would like to calculate the difference in in the electrostatic surface potential of this structure and the reduced form of the same coumpound. Then I would like to visualize the difference in electrostatic surface potential between these two compounds as a colored surface on one of them. Is there any software available out there that can do this for me? Kind regards Knut Teigen _____________________________________________________ Knut Teigen telephone: +4755586328 Dept. of Biochemistry fax: +4755586400 Faculty of Medicine mobile: +4792428369 University of Bergen eMail: knut.teigen@pki.uib.no Norway _____________________________________________________ -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Tue Jan 16 16:03:58 2001 Received: from canter-n-siegel.schrodinger.com (canter-n-siegel.schrodinger.com [192.156.98.248]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0GL3wd01064 for ; Tue, 16 Jan 2001 16:03:58 -0500 Received: (from info@localhost) by canter-n-siegel.schrodinger.com (8.8.5/8.8.5) id NAA11607 for chemistry@ccl.net; Tue, 16 Jan 2001 13:03:54 -0800 From: Schrodinger Info account Message-Id: <200101162103.NAA11607@canter-n-siegel.schrodinger.com> Subject: ANNC: Schrodinger releases Jaguar 4.1 To: chemistry@ccl.net Date: Tue, 16 Jan 2001 13:03:54 -0800 (PST) X-Mailer: ELM [version 2.5 PL0b2] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Schrodinger, Inc. announces that it is now shipping Jaguar 4.1, the latest version of the high-performance ab initio quantum chemistry package. The new release of Jaguar introduces new features and includes improvements in performance over previous versions. In addition, this version of Jaguar ships with Maestro 3.0, the latest release of Schrodinger's unified graphical user interface. Among other new features, the combined Jaguar and Maestro package contains the following new features: * Allows molecular structure building and cleanup with a Universal Force Field, * TIFF and JPEG image production, * Interoperability with Schrodinger's MacroModel and Impact, * Parallel support on the SUN, SGI, HP and IBM platforms. Jaguar and Maestro run on all common hardware platforms, including SGI, IBM, HP, Compaq, Sun and Linux. For more information, please visit our website http://www.schrodinger.com. From chemistry-request@server.ccl.net Tue Jan 16 12:45:46 2001 Received: from facepe.dqf.ufpe.br (IDENT:root@[150.161.5.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0GHjXd00604 for ; Tue, 16 Jan 2001 12:45:35 -0500 Received: from npd.ufpe.br (rlongo2.dqf.ufpe.br [150.161.5.227]) by facepe.dqf.ufpe.br (8.9.3/8.8.7) with ESMTP id PAA02542; Tue, 16 Jan 2001 15:47:49 -0200 Message-ID: <3A647BEB.8B05E707@npd.ufpe.br> Date: Tue, 16 Jan 2001 14:50:51 -0200 From: Marcelo Zaldini Hernandes X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: CCL CC: knut.teigen@pki.uib.no, dshobe@sud-chemieinc.com Subject: [Fwd: CCL:electrostatic potential surface] Content-Type: multipart/mixed; boundary="------------8A19B0D1780B43B95608A6C6" This is a multi-part message in MIME format. --------------8A19B0D1780B43B95608A6C6 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Teigen/Shobe, I'm developing a fortran code to explore ESP surfaces, named AGOA (http://www.dqf.ufpe.br/~zaldini/agoa.html). It reads a Gaussian CUBE file, identifying their maxima and minima (for electrostatic potential values), and following, it writes a file with the molecular geometry surrounded by these selected points, that may be as much points as you need. This final file has a typical XYZ format and can be read by several programs, like Rasmol, Chime, Re-view, etc. In the case of you get interested, I can provide you the AGOA executable for several plataforms (Windows, Linux, FreeBSD, Sun-Solaris, IBM-Aix). Best Regards. -- ************************************** Marcelo Zaldini Hernandes PhD Student Depart. de Quimica Fundamental CCEN - UFPE - Recife - Pernambuco Fone: 081 - 3271-8440 - ramal 45 ou 32 Fax: 081 - 3271-8442 http://www.dqf.ufpe.br/~zaldini E-mail: zaldini@npd.ufpe.br ************************************** --------------8A19B0D1780B43B95608A6C6 Content-Type: message/rfc822 Content-Transfer-Encoding: 7bit Content-Disposition: inline Received: from server.ccl.net (server.ccl.net [192.153.40.39]) by npd.ufpe.br (8.9.3/8.9.3) with ESMTP id MAA12594; Tue, 16 Jan 2001 12:03:17 -0200 (EDT) Received: (from root@localhost) by server.ccl.net (8.11.0/8.11.0) id f0GEWRA32213 for ccl6; Tue, 16 Jan 2001 09:32:27 -0500 Received: from rasmus.uib.no (exim@rasmus.uib.no [129.177.12.30]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0GBxcd31174 for ; Tue, 16 Jan 2001 06:59:38 -0500 Received: from (teigen212202) [129.177.212.202] by rasmus.uib.no with esmtp (Exim 3.16) id 14IUlw-00074H-00; Tue, 16 Jan 2001 12:59:33 +0100 Message-Id: <4.2.2.20010116113745.00a7a830@rasmus.uib.no> X-Sender: mbike@rasmus.uib.no X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.2 Date: Tue, 16 Jan 2001 12:59:30 +0100 To: chemistry@ccl.net From: Knut Teigen Subject: CCL:electrostatic potential surface Mime-Version: 1.0 Sender: "Computational Chemistry List" Errors-To: chemistry-request@ccl.net Precedence: bulk Content-Type: text/plain; charset="us-ascii"; format=flowed X-Mozilla-Status2: 00000000 Dear Computational Chemists, I have a question regarding electrostatic potential surfaces that I hope you will be able to help me with: I have a 30 atom structure of a organic compound. I would like to calculate the difference in in the electrostatic surface potential of this structure and the reduced form of the same coumpound. Then I would like to visualize the difference in electrostatic surface potential between these two compounds as a colored surface on one of them. Is there any software available out there that can do this for me? Kind regards Knut Teigen _____________________________________________________ Knut Teigen telephone: +4755586328 Dept. of Biochemistry fax: +4755586400 Faculty of Medicine mobile: +4792428369 University of Bergen eMail: knut.teigen@pki.uib.no Norway _____________________________________________________ -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net --------------8A19B0D1780B43B95608A6C6-- From chemistry-request@server.ccl.net Tue Jan 16 13:47:48 2001 Received: from postoffice.mail.cornell.edu (postoffice.mail.cornell.edu [132.236.56.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0GIlmd00726 for ; Tue, 16 Jan 2001 13:47:48 -0500 Received: from cornell.edu (phobos.mbg.cornell.edu [128.84.203.151]) by postoffice.mail.cornell.edu (8.9.3/8.9.3) with ESMTP id NAA02817 for ; Tue, 16 Jan 2001 13:47:47 -0500 (EST) Sender: richard@cornell.edu Message-ID: <3A649850.AD04AC6F@cornell.edu> Date: Tue, 16 Jan 2001 13:52:00 -0500 From: Richard Gillilan Reply-To: reg8@cornell.edu X-Mailer: Mozilla 4.75 [en] (X11; U; Linux 2.2.16-3 i686) X-Accept-Language: en MIME-Version: 1.0 CC: chemistry@ccl.net Subject: Re: CCL:electrostatic potential surface References: <157A51F55AAAD3119CD70008C7B1629DDAABE1@lvlxch01.unitedcatalysts.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit "Shobe, Dave" wrote: > I'd be interested in the anwers to this but I also have a question. > Reducing the molecule, either by adding an electron or by adding hydrogen, > will cause the surface of the molecule (as defined by an > iso-electron-density surface) to move. How does one normally handle that? > > --David Shobe > For proteins, many people use a molecular surface and map the potential (or difference potentials) to it using interpolation. You do need to pick one surface or the other if there is a structural difference. You could even calculate the potential on the surface in the first place, but this is more difficult. Using empirical FF methods, I did this recently using OpenDX to compare a couple similar proteins and successfully predict which sidechains to mutate to functionally convert one to the other: The experimental work is due to appear in J. Mol. Bio. shortly: "Localization of the RAR Interaction Domain of Cellular Retinoic Acid Binding Protein-II" Anuradha Budhu, Richard Gillilan and Noa Noy (sorry, don't know the issue yet). A slightly earlier conference proceeding with more details on the computations and graphics is still available online: http://w3.pppl.gov/vde2000/eproceedings.html "What's Different in These Two Pictures? Structural Biology Using OpenDX", R. Gillilan Another interesting approach would be to actually do isosurfaces of the potential difference. This could be done quite easily with OpenDX and probably a number of other progams (perhaps Grasp). I think the result will be a bit more difficult to understand and visualize. Richard Gillilan MacCHESS Cornell University From chemistry-request@server.ccl.net Tue Jan 16 15:29:14 2001 Received: from mallard.duc.auburn.edu (mallard.duc.auburn.edu [131.204.2.11]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0GKTDd00989 for ; Tue, 16 Jan 2001 15:29:14 -0500 Received: from localhost (kwonohy@localhost) by mallard.duc.auburn.edu (8.8.8+Sun/8.7.2) with SMTP id OAA23901; Tue, 16 Jan 2001 14:29:15 -0600 (CST) X-Authentication-Warning: mallard.duc.auburn.edu: kwonohy owned process doing -bs Date: Tue, 16 Jan 2001 14:29:15 -0600 (CST) From: Ohyun Kwon X-Sender: kwonohy@mallard To: chemistry@ccl.net cc: mckee@chem.auburn.edu, kwonohy@mail.auburn.edu Subject: Southeast Theoretical Chemistry Association Meeting at Auburn Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Participate in the 2001 QM Odyssey (http://www.auburn.edu/~mckeeml/setca2001.html) SETCA(Southeast Theoretical Chemistry Association) May 17-19, 2001 Auburn University, Auburn, Alabama, USA The 2001 SETCA will meet this year at Auburn University May 17-19, 2001. The schedule will be: Thursday(5/17) evening reception, Friday(5/18) full day; two oral sessions, poster session, banquet, Saturday(5/19) morning oral session, departure at lunchtime. This is an informal meeting where graduate students and postdocs are especially encouraged to attend. For that reason, the registration fee is very low ($30/pp which includes the banquet). Auburn is about 100 miles southwest Atlanta on I-85 with several economical hotels and motels within walking distance of campus. Driving time from the airport is only 90 minutes with frequent shuttle service. Best regards, Michael L. McKee Chairman of 2001 SETCA The following is a list of speakers who have accepted an invitation to make a presentation so far: Dr. Wesley D. Allen, University of Georgia Dr. Tom Cundari, University of Memphis Dr. Benjamin Gimarc, University of South Carolina Dr. Tracy Hamilton, University of Alabama at Birmingham Dr. Jerzy Leszczynski, Jackson State University Dr. Ming-Chang Lin, Emory University Dr. Peter Politzer, University of New Orleans Dr. Paul v. R. Schleyer, University of Georgia Dr. Peter R. Schreiner, University of Georgia Dr. David Sherrill, Georgia Institute of Technology Dr. Thom Vreven, Gaussian, Inc. Dr. Weitao Yang, Duke University For more information contact: --------------------------------------------------------- Dr. Michael L. McKee, Professor of Chemistry Auburn Center for Molecular Modeling Department of Chemistry 179 Chemistry Building Auburn University Auburn, Alabama 36849 U.S.A. EMAIL: mckee@chem.auburn.edu VOICE (334)844-6953) FAX (334)844-6959 http://www.auburn.edu/~mckeeml/setca2001.html ---------------------------------------------------------