From chemistry-request@server.ccl.net Sat May 15 10:48:32 1999 Received: from sun1000.pwr.wroc.pl (root@sun1000.pwr.wroc.pl [156.17.250.100]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA20736 for ; Sat, 15 May 1999 10:48:17 -0400 From: CC99@kchk.ch.pwr.wroc.pl Received: from kchk.ch.pwr.wroc.pl (kchk1.ch.pwr.wroc.pl [156.17.2.125]) by sun1000.pwr.wroc.pl (8.8.7/8.8.5/ts-sun1000.971031+rchk1.20a+bspm1.13) with ESMTP id QAA04038 for ; Sat, 15 May 1999 16:44:01 +0200 (MET DST) Received: from KCHK_1/SpoolDir by kchk.ch.pwr.wroc.pl (Mercury 1.31); 15 May 99 16:00:55 GMT+1 Received: from SpoolDir by KCHK_1 (Mercury 1.31); 15 May 99 15:59:02 GMT+1 To: chemistry@server.ccl.net Date: Sat, 15 May 1999 15:58:52 MET1MDT Subject: LAST CALL: 5th Comp Chem Conf + Workshop on Large Mol System Priority: normal X-mailer: Pegasus Mail v3.40 Message-ID: THE LAST CALL 5th International Conference COMPUTERS IN CHEMISTRY'99 and Polish-American Workshop "New Trends in Computational Methods for Large Molecular Systems" Szklarska Poreba Srednia, Poland, July 1-6, 1999 ORGANIZED BY: Wroclaw University of Technology, Wroclaw, Poland Wroclaw University, Wroclaw, Poland National Institute of Standards and Technology, Gaithersburg, MD, USA Center for Advanced Research in Biotechnology, Rockville, MD,USA ABOUT THE CC'99 CONFERENCE AND WORKSHOP The meeting is already the 5-th in the series of "Computers in Chemistry" Conferences which started in 1986 as a forum for exchange of ideas on various computer applications in chemistry. Conference sessions will include WORKSHOP "New Trends in Computational Methods for Large Molecular Systems" (supported by Polish-American M. Sklodowska-Curie Foundation) which will focus on the recent rapid developments in computational chemistry, breaking existing barriers in modeling properties of large molecular systems of practical interest in material science, biotechnology and related fields. The program includes invited lectures, oral presentations, poster session and many opportunities for informal discussions. Planned sessions will include: * General Session * Progress in the Computational Methods for Large Molecular Systems * Progress in Density Functional Theory * Protein Structure and Folding * Modeling Enzyme Systems and Reactions * Modeling Nucleic Acid Properties * Modeling Properties of Molecular Materials * Computational Quantum Chemistry PRELIMINARY LIST OF SPEAKERS W. Bartczak (Technical University of Lodz, Poland) H. Boegel (University of Halle, Germany) E. Broclawik (Institute of Catalysis PAN, Krakow, Poland) R.J. Buenker (University of Wuppertal, Germany) J. Cioslowski (Florida State University, Tallahassee, USA) M.J.C. Crabbe (University of Reading, Reading, UK) G. Ferenczy (Technical University of Budapest, Hungary) H. Galina (Rzeszow University of Technology, Poland) C. Ghio (Institute of Quantum Chemistry & Molecular Energetics, Pisa, Italy) A. Godzik (The Burnham Institute, La Jolla, CA, USA) M. Head-Gordon (University of California, Berkeley, CA, USA) T. Head-Gordon (Lawrence Berkeley Laboratory, CA, USA) P. Hobza (J. Heyrovsky Institute Physical Chemistry, Prague, Czech Republic) J. Holbrook (University of Bristol, UK) K. Jug (Hannover University, Germany) S. Iwata (Institute for Molecular Science, Okazaki, Japan) S. Kafafi (University of Maryland, CARB, Rockville, USA) J. Konarski (A. Mickiewicz University, Poznan, Poland) M. Krauss (CARB, Rockville, MD, USA) K. Kuczera (University of Kansas, Lawrence, KS, USA) Z. Latajka (University of Wroc|aw, Poland) W. Lester (University of California, Berkeley, CA, USA) B. Lesyng (Warsaw University, Poland) J. Leszczynski (Jackson State University, MS, USA) K. Morokuma (Emory University, GA, USA) A. Mulholland (Unversity of Bristol, UK) R. Nalewajski (Jagiellonian University, Krakow, Poland) G. Naray-Szabo (Lorand Eotvos University, Budapest, Hungary) M.J. Nowak (Institute of Physics, PAN, Warsaw, Poland) R. Osman (Mt. Sinai School of Medicine, New York, USA) L. Piela (Warsaw University, Warsaw, Poland) S. Roszak (Wroclaw University of Technology, Poland) U. Roethlisberger (ETH Zurich, Switzerland) G. Scuseria (Rice University, Houston, TX, USA) The titles of all lectures will be available in our www site. IMPORTANT DEADLINES Registration fee payment: May 15, 1999 (EXTENDED UNTIL May, 22 !!) Camera-ready Abstract: May 22, 1999 Manuscripts: July 1, 1999 (on arrival) LOCATION The CC '99 Conference and Workshop will be held from the evening of July 1-st (Thursday) until July 6-th afternoon (Tuesday) in Szklarska Poreba Sirednia, a summer and winter resort located in Sudety mountains, about 150 km south-west from Wroclaw. Participants will be accommodated in Granit (KRUS) Hotel, which is situated in a scenic environment and it is equipped with swimming pool, fitness club, sauna, tennis court and bowling room. TRAVEL Szklarska Poreba Srednia can be reached from Wroclaw (150 km) by a car or train (PKP). The conference site is located about 200 m from the railway station "Szklarska Poreba Srednia". Wroclaw is easy to reach by direct flights from Warsaw, Frankfurt/Main, Copenhagen and Vienna and it has train and bus connections with major European cities. The participants are entitled to discount prices by LOT Polish Airlines from June 16 until July 16, 1999. (see http://www.lot.com.pl or call toll free 800-223-0593 in US). A special bus transportation will be provided from Wroclaw to Szklarska Poreba on July 1 returning on July 6. Please, indicate on the enclosed registration form whether you wish to use these means of transport. Bus will leave from Smoluchowskiego Street, No 23 (the entrance to the A-3 building of Wroclaw University of Technology ) on July 1-st at 3 PM and it will make a stop at the Wroclaw airport at approximately 4 PM. More precise bus schedule will be announced on our www page in June. ABSTRACTS Abstracts of all lectures and posters should be submitted before May 22, 1999, in a camera-ready form, in duplicate. Abstracts will be reproduced as submitted. Instructions: 1 page of the A4 format (21x29.7 cm). Please, leave 4 cm margin on top and at least 2.5 cm margins on the remaining sides. Use font Times New Roman with 12 points and 1.5 line spacing. Type the ABSTRACT TITLE in capitals and center it, leave two empty lines and type the names of the authors (also centered). The name of the presenting author should be underlined. Type (using italic font) the affiliations and full mailing addresses. A sample abstract will be available at our www site. Please, send abstracts by conventional mail and avoid FAX or e-mail. Abstracts should be sent to the following address: Prof. J.P. Hawranek Institute of Chemistry, University of Wroclaw, F. Joliot -Curie 14, 50-383 WROCLAW, POLAND INSTRUCTIONS FOR PRESENTATIONS Overhead and slide projectors will be available for oral presentations. The use of other presentation devices must be consulted with the organizers at least three weeks prior to the conference. Each poster will be provided with a 1.2 x 1.0 meter board. Poster materials should be mounted with tape only. The posters will be displayed during entire conference in the hall adjoining the lecture room. Special session will be arranged prior to the poster session to allow for optional (2-5 min) oral presentation (subject and main results). MANUSCRIPTS All participants are invited to submit manuscripts on the arrival, at the conference registration desk. Manuscripts should be prepared according to the instructions mailed to all registered participants (see also:http://www.elsevier.nl:80/) and will be subject to standard refereeing procedure. All accepted contributions will appear in the special volume of Computers & Chemistry international journal (Pergamon-Elsevier). Proceedings from the previous meetings already appeared as vol. 19(3) in 1995 and 22(1) in 1998. CONFERENCE FEE The conference fee includes accommodation in Granit (Krus) hotel (double room), all meals and coffee breaks, and all social events including Conference Dinner and excursions. Accommodation is commencing with a get together reception on the evening of July 1-st, and ending with lunch on Tuesday, July 6-th 1999. Active participants: 450 US $ Accompanying persons 200 US $ The payment of the registration fee must be made BEFORE May 15-th, 1999 to: Bank Zachodni S.A. II O/Wroclaw account no. 11201665-3418-131-3000-412791/I-30/W-3 Bank transfers should clearly indicate the name of participant and the conference CC '99/Workshop Account No. 412-791. Number of participants is limited. EXCURSIONS Two optional excursions are planned on July 4 (Sunday) from 9 AM till 6 PM. Please indicate your choice on the enclosed final registration form. - by bus: to the Piast Castle in Ksiaz and Cistercian Monastery in Krzeszow (lunch in Cistercian abbey). - mountain trip: chair lift from Karpacz to Mt Kopa, then on foot to Mt Sniezka (optional), Samotnia (lunch) and Bierutowice (Wang Stave Church). CC'99 & WORKSHOP ON INTERNET Current information will be available on the www pages: http://ciamajda.ch.pwr.wroc.pl/cc99.html together with the up-to-date list of lectures and registered participant names and their e-mail addresses FINAL REGISTRATION FORM 5-th Conference "COMPUTERS IN CHEMISTRY" and Polish-American Workshop July 1-6, 1999, Szklarska Poreba, Poland (Please complete in block letters) Last Name:............................ First Name:........................... Title:................................ Mr [ ] Miss/Mrs [ ] Name(s) of accompanying person(s):............................ Address:...................................................... ............................................................... ............................................................... Tel............................... Fax......................... E-mail......................................................... --------------------------------------------------------------- POSTER PRESENTATION Title of poster presentation:.................................. ............................................................... ............................................................... Author(s)...................................................... (underline the presenting author) Preferred form of presentation: Poster only [ ] Additional oral presentation of poster (2-5 min, optional) [ ] --------------------------------------------------------------- PLENARY LECTURE Title of lecture............................................... ............................................................... ............................................................... Author(s)...................................................... (underline the presenting author) (due to time limitations, organizing committee reserves the right to change the oral presentation into poster preceded with short oral presentation) Special equipment required for presentation:.................... ---------------------------------------------------------------- Do you intend to submit manuscript for publication in the special issue of "Computers & Chemistry" Journal? [Yes/No] Approximate number of pages ----------------------------------------------------------------- Planned arrival in Wroclaw: date..... hour...... in Szklarska Poreba: date..... hour...... Planned departure from Szklarska Poreba: date..... hour...... departure from Wroclaw: date..... hour...... Requested bus transportation Wroclaw - Szklarska Poreba : July 1, 3 PM, Smoluchowskiego 23, Wroclaw .......... seats July 1, 4 PM, Wroclaw airport .......... seats Requested bus transportation Szklarska Poreba - Wroclaw July 6, 3 PM - Granit Hotel .......... seats Additional hotel accommodation in Wroclaw (if necessary, at own expense). Please specify dates:.......................................... Room reservation in Granit Hotel: single [ ] double [ ] triple [ ] quadruple [ ] room preferentially with.......................... (due to very limited number of available single rooms, most of participants will be accommodated in double rooms, e-mail addresses of the remaining participants will be available on our www page) Two optional excursions are planned on July 4-th (Sunday) from 9 AM till 6 PM, please indicate your choice: [ ] Piast Castle in Ksiaz and the Cistercian Monastery in Krzeszow with lunch in Cistercian abbey [ ] mountain trip: chair lift from Karpacz to Mt Kopa, then on foot to Mt Sniezka (optional), Samotnia (lunch), Bierutowice (Wang Stave Church) [ ] individual plans, lunch in Granit Hotel Registration fee:.......US $ has been transferred on............. date Signature:.................. Date:................... Please, send this by air-mail or Fax or e-mail before May 22-th, 1999 to: Prof. D. Michalska Institute of Inorganic Chemistry I-5 Wroclaw University of Technology Wyb. Wyspianskiego 27, 50-370 WROCLAW, POLAND FAX +48-71-328-4330, tel. +48-71-320-3759 e-mail: cc99@kchk.ch.pwr.wroc.pl From chemistry-request@server.ccl.net Sat May 15 12:45:16 1999 Received: from chris2.u-strasbg.fr (maerker@chris2.u-strasbg.fr [130.79.34.140]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA21491 for ; Sat, 15 May 1999 12:45:14 -0400 Received: (from maerker@localhost) by chris2.u-strasbg.fr (8.8.8/8.8.8) id SAA04271 for chemistry@ccl.net; Sat, 15 May 1999 18:41:31 +0200 From: Christoph Maerker Message-Id: <199905151641.SAA04271@chris2.u-strasbg.fr> Subject: apache server - htpasswd missing To: chemistry@ccl.net (ccl) Date: Sat, 15 May 1999 18:41:31 +0200 (MEST) Organization: Laboratoire de Chimie biophysique, Institut Le Bel, Universite Louis Pasteur Postal-Address: 4, rue Blaise Pascal, F- 67000 Strasbourg FRANCE Phone: +33/3-88-41-53-19 Fax: +33/3-88-60-63-83 X-Mailer: ELM [version 2.4ME+ PL37 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 181 Hi all, I've got an apache www server. I want to passwd-protect some dirs, but the htpasswd command is missing. How can one create this command, please ? Best regards, Christoph From chemistry-request@server.ccl.net Sun May 16 06:36:20 1999 Received: from piimsdm9.univ-mrs.fr (piimsdm9.univ-mrs.fr [194.57.196.103]) by server.ccl.net (8.8.7/8.8.7) with SMTP id GAA28519 for ; Sun, 16 May 1999 06:36:19 -0400 From: olivier@piimsdm9.univ-mrs.fr Received: by piimsdm9.univ-mrs.fr (920330.SGI/920502.SGI) for chemistry@server.ccl.net id AA02276; Sun, 16 May 99 12:52:44 -0700 Date: Sun, 16 May 99 12:52:44 -0700 Message-Id: <9905161952.AA02276@piimsdm9.univ-mrs.fr> To: chemistry@server.ccl.net Subject: Oniom with g98 Dear CCLers, I do calculations using the QM/MM ONIOM method with g98. I want to perform an geometry optimisation fixing some atoms of my system. It seems that the POPT kword does not freeze some of the internal coordinates i want. Does anybody knows how can i do to fix my coordinates? Best regards, Olivier PPPPPPPP II II MM MM PP P II II MMM MMM PPPPPPPP II II MM M M MM _____ PP II II MM M MM | PP Ii II MM MM | | olivier Maresca | | PIIM - CNRS UMR 6633 | | Spectrometrie et Dynamique Moleculaire | | Campus Universitaire Saint Jerome | | Service 242 | | 13397 Marseille Cedex 20 - France | | | | Tel : +33 4.91.28.27.05 | | Fax : +33 4.91.63.65.10 | | olivier@piimsdm9.univ-mrs.fr | | | | http://crrmn2.univ-mrs.fr/~maurice / | / |______________________________________/ From chemistry-request@server.ccl.net Sun May 16 08:12:34 1999 Received: from hynetm.hanyang.ac.kr ([166.104.176.106]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA29238 for ; Sun, 16 May 1999 08:12:28 -0400 Received: from mccoy.hanyang.ac.kr (mccoy.hanyang.ac.kr [166.104.54.126]) by hynetm.hanyang.ac.kr (8.8.8/8.8.8) with SMTP id UAA18714 for ; Sun, 16 May 1999 20:44:28 +0900 (KST) Received: from [166.104.50.136] by mccoy.hanyang.ac.kr (AIX 3.2/UCB 5.64/4.03) id AA08976; Sun, 16 May 1999 21:06:10 +0900 Message-Id: <373EB5A6.72668A69@mccoy.hanyang.ac.kr> Date: Sun, 16 May 1999 21:10:14 +0900 From: park wan kav X-Mailer: Mozilla 4.5 [en] (Win95; I) X-Accept-Language: en Mime-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Br calculation! Content-Type: multipart/alternative; boundary="------------2DA06473A80363BF0F660167" --------------2DA06473A80363BF0F660167 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I'm calculating molecule including Br, with gaussian94 and 98. I found that it was different gaussian primitives' numbers. By gaussian primitives' numbers, is the calculation result changed?(energy) I wonder why change gaussian primitives' numbers? and the effects of these. --------------2DA06473A80363BF0F660167 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit I'm calculating molecule including Br, with gaussian94 and 98.
I found that  it was different gaussian primitives' numbers.
By gaussian primitives' numbers, is the calculation  result changed?(energy)
I wonder why change gaussian primitives' numbers? and the effects of these.
  --------------2DA06473A80363BF0F660167-- From chemistry-request@server.ccl.net Sun May 16 22:49:45 1999 Received: from email.guomai.sh.cn ([202.96.206.71]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA28783 for ; Sun, 16 May 1999 22:49:44 -0400 Received: from guomai.sh.cn (13-54.guomai.sh.cn) by email.guomai.sh.cn (Sun Internet Mail Server sims.3.5.1999.01.13.19.49.p4) with ESMTP id <0FBU00AHQVLVOT@email.guomai.sh.cn> for CHEMISTRY@ccl.net; Mon, 17 May 1999 10:44:20 +0800 (CST) Date: Mon, 17 May 1999 10:43:18 +0800 From: Yubo Fan Subject: How to calculate BSSE of a 3-molecule system? To: CHEMISTRY@ccl.net Message-id: <373F8246.B9AB491E@guomai.sh.cn> MIME-version: 1.0 X-Mailer: Mozilla 4.5 [en] (Win98; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Dear CCLers, I am dealing with some system containing 3 molecules in recent days. For obtaining the intermolecular interaction between them, BSSE must be considered. I know it is easy to get the BSSE of a 2-molecule system by G94's massage command. The problem is how to calculate the BSSE of the system involving over 2 molecules. For example, H2O trimer or Methane trimer. I am looking forward to receiving reply messages. Examples are preferred. Thank you very much. With best regards Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China =============================================================