From chemistry-request@server.ccl.net Thu May 9 07:27:42 2002 Received: from ms1.uibk.ac.at ([138.232.1.201]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g49BRfV23506 for ; Thu, 9 May 2002 07:27:41 -0400 Received: from localhost (web-mail1.uibk.ac.at [138.232.1.225] Hannes.Loeffler@uibk.ac.at) by ms1.uibk.ac.at (8.11.3/E2) with ESMTP id g49BRdk37833133 for ; Thu, 9 May 2002 13:27:39 +0200 (CEST) Received: from 62.47.41.57 ( [62.47.41.57]) as user c72409@mail1.uibk.ac.at by web-mail1.uibk.ac.at with HTTP; Thu, 9 May 2002 13:27:38 +0200 Message-ID: <1020943658.3cda5d2ada614@web-mail1.uibk.ac.at> Date: Thu, 9 May 2002 13:27:38 +0200 From: Hannes Loeffler To: chemistry@ccl.net Subject: g98 and reduced number of processors MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.0 X-Originating-IP: 62.47.41.57 Hello, I get the following message in a g98 log file and would like to know why I can't use more than five processors (shared memory?) PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. Regards, Hannes. -- Hannes Loeffler | tel: +43-(0)512-507-5166 | fax: +43-(0)512-507-2714 http://www-c724.uibk.ac.at/staff/loeffler/ | mailto:Hannes.Loeffler@uibk.ac.at Institute for General, Inorganic and Theoretical Chemistry University of Innsbruck, Austria From chemistry-request@server.ccl.net Thu May 9 07:27:34 2002 Received: from hobbit.iso.port.ac.uk ([148.197.254.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g49BRYV23501 for ; Thu, 9 May 2002 07:27:34 -0400 Received: from lu07.nwservers.iso.port.ac.uk ([148.197.251.180]) by hobbit.iso.port.ac.uk with esmtp (Exim 3.34 #1) id 175m54-0005sh-00; Thu, 09 May 2002 12:27:30 +0100 Received: from LU07/SpoolDir by LU07.nwservers.iso.port.ac.uk (Mercury 1.48); 9 May 02 12:26:49 +0100 Received: from SpoolDir by LU07 (Mercury 1.48); 9 May 02 12:26:48 +0100 From: Organization: University of Portsmouth To: chemistry@ccl.net, qsar_society@accelrys.com Date: Thu, 9 May 2002 12:26:48 +0100 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Euro QSAR 200 - final call for contributed talks Reply-to: martyn.ford@port.ac.uk CC: davel@chmqst.demon.co.uk, colin.peake@sirius-analytical.com, nicki.cordery@sirius-analytical.com, PHAJDEAR@livjm.ac.uk, han_waterbeemd@sandwich.pfizer.com, dave.pert@port.ac.uk, amy.hurst@qclscientific.com Message-ID: <3CDA6BCA.28364.454D68@localhost> Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12c) Dear colleague, The closing date for offered platform presentations for the 14th European QSAR and Molecular Modelling Symposium (EuroQSAR 2002 to be held at Bournemouth on September 8th to 13th) is May 16th. The organising committee would welcome further contributions for consideration by the scientific committee so that a stimulating and varied programme can be devised. You are therefore invited to submit one or more abstracts via the conference web-site at: www.euro_qsar.org Looking forward to seeing you at Bournemouth later this year, With kind regards, Martyn Ford Conference Chairman From chemistry-request@server.ccl.net Thu May 9 07:45:54 2002 Received: from iris.sipp.ac.cn ([202.127.25.14]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g49BjqV23816 for ; Thu, 9 May 2002 07:45:53 -0400 Received: from iris.sipp.ac.cn [202.127.18.184] by iris.sipp.ac.cn with ESMTP (SMTPD32-6.04) id A2E769300D0; Thu, 09 May 2002 19:52:07 +0800 Sender: xmao@ccl.net Message-ID: <3CD9117C.38434533@iris.sipp.ac.cn> Date: Wed, 08 May 2002 19:52:28 +0800 From: Mao Xiang Organization: iris.sipp.ac.cn X-Mailer: Mozilla 4.78C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: questions about charmm Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 7bit Hello everyone: Here is some questions that I need your help. I wonder if anyone could tell me how to generate any size of water sphere using charmm, and how to generate the TIP3P deformable boundary force for a water sphere . Thanks in advance. Regards, mao xiang From chemistry-request@server.ccl.net Thu May 9 03:23:25 2002 Received: from alpha.ics.trieste.it ([213.92.86.101]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g497NOV20325 for ; Thu, 9 May 2002 03:23:24 -0400 Subject: Training Course on Computer Assisted Molecular Design and Combinatorial Chemistry To: chemistry@ccl.net X-Mailer: Lotus Notes Release 5.0.8 June 18, 2001 Message-ID: From: Cristian.Bologa@ics.trieste.it Date: Thu, 28 Dec 2000 05:55:25 +0100 X-MIMETrack: Serialize by Router on alpha/ICS/IT(Release 5.0.8 |June 18, 2001) at 05/09/2002 09:23:25 AM MIME-Version: 1.0 Content-type: text/plain; charset=us-ascii Dear Colleagues, The International Centre for Science and High Technology, a technology arm of the UNIDO, will hold a training course on "Molecular Design and Computer assisted Combinatorial Chemistry" at the AREA Science Park in Trieste, Italy from 1-5 July, 2002. The course aims to train participants coming > from Central-East European and Mediterranean Countries. It will include practical sessions to illustrate some applications of various software used in R&D centres and industries. Interested persons from developing countries > from other regions are welcome to apply for the few remaining slots. See hereunder for more details or check our website (http://www.ics.trieste.it/ ) for updates. Course contents: - Introduction to combinatorial chemistry and technology - Molecular databases, sequence alignment, database searching - Molecular diversity and similarity principles - Design of combinatorial libraries, analysis and screening - Computer assisted combinatorial chemistry and drug design methods - Introduction to molecular modelling; molecular mechanics and force fields - Molecular dynamics, Monte Carlo methods, free energy calculation methods - Applications of combinatorial and structure-based molecular design in drug design, material sciences, catalysts - Practical sessions, country/institutional reports Qualifications: The training course is intended for young scientists and technologists from developing countries with background in the following areas: chemistry, biology, biochemistry, pharmacology as well as material sciences from universities, applied research centres and industry. Preference should be given to applicants who actively participate in their countries' programs on research and industrial application of molecular modelling and combinatorial chemistry and combinatorial technologies. As the training course will be conducted in English, participants should have an adequate working knowledge of the language. Participation and Financial Details: The training course is sponsored by ICS-UNIDO. There is no registration fee. Travel and living expenses will be covered for a limited number of participants selected by ICS-UNIDO. The total number of participants from CEE and Mediterranean countries is limited to 20. Few slots are reserved for self-financed participants. Scientific Committee of the Training Course: Prof. S. Miertus (ICS-UNIDO, Italy); Dr. V. Frecer (ICS-UNIDO Italy); Dr. P. Seneci (NADAG, Germany); Dr. G. Fassina (Xeptagen, Italy). Organizing committee: Dr. V. Frecer (ICS-UNIDO, Italy), Ms. E. Corazzi (ICS-UNIDO, Italy); Ms. I. Ochem (ICS-UNIDO, Italy); Mr. Cristian Bologa (ICS-UNIDO, Italy) * In the training course, internationally recognized experts will lecture. The closing date for requesting admission is 5 June 2002. Candidates should fill-in and send an application form or contact the organizers directly. Applicants who have been accepted for the training course will be notified by 10 June. All correspondence should be sent to: Ms. Emanuela Corazzi Pure and Applied Chemistry ICS-UNIDO Area Science Park, Padriciano, 99 Trieste 34012, Italy Phone: 0039-040-9228116, Fax: 0039-040-9228115 E-mail: Emanuela.Corazzi@ics.trieste.it From chemistry-request@server.ccl.net Thu May 9 04:41:22 2002 Received: from jivdhan.unipune.ernet.in ([196.1.114.31]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g498fLV21798 for ; Thu, 9 May 2002 04:41:21 -0400 Received: from chem.unipune.ernet.in (chem.unipune.ernet.in [196.1.114.10]) by jivdhan.unipune.ernet.in (8.11.6/8.11.6) with ESMTP id g498fEF13389 for ; Thu, 9 May 2002 14:11:14 +0530 Received: from localhost (gadre@localhost) by chem.unipune.ernet.in (8.9.3/8.8.7) with ESMTP id OAA04514 for ; Thu, 9 May 2002 14:11:05 +0530 Date: Thu, 9 May 2002 14:11:05 +0530 (IST) From: To: CHEMISTRY@server.ccl.net Subject: Help in pronunciaton! Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleagues : Pronunciations of names of French origin is sometime rather difficult. Could someone guide me in how to pronunce the name of Leloir, the Chemistry Nobel Laureate (1970) Thanks...............Shridhar Gadre From chemistry-request@server.ccl.net Thu May 9 04:52:27 2002 Received: from sina.com ([202.108.35.232]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g498qQV21922 for ; Thu, 9 May 2002 04:52:26 -0400 Received: (qmail 7418 invoked by uid 99); 9 May 2002 08:45:52 -0000 Message-ID: <20020509084552.7417.qmail@sina.com> From: chenghuiqc To: chemistry@ccl.net Subject: do CI in gamess MIME-Version: 1.0 Date: Thu, 09 May 2002 16:45:52 +0800 X-Mailer: SinaMail 3.0Beta (FireToad) X-Priority: 3 Dear Sir: I am a graduate student.I am using GAMESS program now. But now I encounter a problem.I am doing a full CI calculation of N2 with 6-31G basis.I freeze the 1S electrons.Then the active space is (16,10).When I am runing the program,it die after integral sorting completed.Befere it was dead, it was writing a file that exceed 2GB.I guess that it is because the file is too large(>2GB)that leads to the dead of the program. How can I handle this problem? thank you very much chenhui dept chemistry Nanjing university P.R.China ______________________________________ =================================================================== 新浪免费电子邮箱 (http://mail.sina.com.cn) 新浪分类信息：二手市场走一走，该出手时就出手！ (http://classad.sina.com.cn/2shou/) From chemistry-request@server.ccl.net Thu May 9 10:44:36 2002 Received: from smtp1.dti.ne.jp ([202.216.228.36]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g49EiZV26902 for ; Thu, 9 May 2002 10:44:36 -0400 Received: from b159504364 (PPP58.fukuoka-ip.dti.ne.jp [211.132.92.58]) by smtp1.dti.ne.jp (8.12.1/3.7W) with SMTP id g49EiT14021820 for ; Thu, 9 May 2002 23:44:30 +0900 (JST) Message-ID: <008101c1f766$c00d3360$3a5c84d3@b159504364> From: "Telkuni" To: Subject: Recent progress of the dye of Dye-Laser Date: Thu, 9 May 2002 23:35:21 +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 Dear CCLers, I'm a novice researcher of the dye of Dye-Laser. I would like to know the recent progress of the dye, and like to do DFT and ZINDO/S calculation. Please let me know the articles, WebSites and news. Any replies I will appreciate and summarize them. Sincerely yours, Telkuni --------------------------------------------------- Telkuni Tsuru telkuni@venus.dti.ne.jp From chemistry-request@server.ccl.net Thu May 9 12:55:54 2002 Received: from dagger.nd.edu ([129.74.250.101]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g49GtsV29266 for ; Thu, 9 May 2002 12:55:54 -0400 Received: from mshield (shield2.cc.nd.edu [129.74.250.49]) by dagger.nd.edu (8.12.2/8.12.2) with SMTP id g49GtrtY022130 for ; Thu, 9 May 2002 11:55:53 -0500 (EST) Received: FROM mahler BY mshield ; Thu May 09 11:51:46 2002 -0500 From: "Nicolas Saettel" To: , Subject: RE: Help in pronunciaton! Date: Thu, 9 May 2002 11:56:51 -0500 Message-ID: <001601c1f77a$83cff7c0$ad504a81@mahler> MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.2627 Importance: Normal In-Reply-To: X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4910.0300 LUH-low-awr would be a good approximation (take it from a French who spent 5 years in the US...., with some help > from my american collegues. Thank you Adam) Nicolas SAETTEL http://www.nd.edu/~nsaettel University of Notre Dame Department of Chemistry and Biochemistry NOTRE DAME, IN 46556 tel: +1 (219) 631-4007 -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request@ccl.net] On Behalf Of gadre@chem.unipune.ernet.in Sent: Thursday, May 09, 2002 3:41 AM To: CHEMISTRY@server.ccl.net Subject: CCL:Help in pronunciaton! Dear Colleagues : Pronunciations of names of French origin is sometime rather difficult. Could someone guide me in how to pronunce the name of Leloir, the Chemistry Nobel Laureate (1970) Thanks...............Shridhar Gadre -= 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