From hao@iris.bio.ustc.edu.cn Thu Sep 18 08:25:03 1997 Received: from gateway.nic.ustc.edu.cn for hao@iris.bio.ustc.edu.cn by www.ccl.net (8.8.3/950822.1) id IAA23541; Thu, 18 Sep 1997 08:17:50 -0400 (EDT) Received: from hpe25.nic.ustc.edu.cn (hpe25.nic.ustc.edu.cn [202.38.64.1]) by gateway.nic.ustc.edu.cn (8.8.7/8.8.6) with SMTP id UAA10911 for ; Thu, 18 Sep 1997 20:24:23 +0800 Received: from iris.bio.ustc.edu.cn by hpe25.nic.ustc.edu.cn with SMTP (8.6.10/16.2) id UAA03908; Thu, 18 Sep 1997 20:18:06 +0800 Received: from localhost by iris.bio.ustc.edu.cn via SMTP (940816.SGI.8.6.9/940406.SGI) for id UAA13266; Thu, 18 Sep 1997 20:16:04 -0700 Date: Thu, 18 Sep 1997 20:16:03 -0700 (PDT) From: Hu Hao To: chemistry@www.ccl.net Subject: Help for DeFT work? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Dear CCL'ers, I'm a graduate student majoring in computational chemistry. I'm using the DeFT program to calculate properties of some molecular systems. I've compiled the DeFT in both SGI and PC-LINUX boxes and tested with a simple di-water system. Surprisingly, I've found the energy of the system increases during the optimization process. I included my input file in this mail, and the bases I used were copied from DGauss basis sets in OSC. The input file is: H2o-H2o zmat ang h o 1 0.9758 h 2 0.9898 1 105.1993 o 3 1.8913 2 174.9816 1 180.000 h 4 0.9779 3 107.4788 2 -56.6743 h 4 0.9779 3 107.4788 2 56.6743 end runtype start opti potential mixb grid fine maxg 100 maxi 100 econ .00000001 gconv .00001 end H A1 O A1 H A1 O A1 H A1 H A1 H DZVP O DZVP H DZVP O DZVP H DZVP H DZVP end Can someone kindly tell me where I've made the mistake? Thanks Sincerely Hao Hu -- _______________________________________________________________________ Hao Hu 2-615, West Campus, USTC Email: hao@iris.bio.ustc.edu.cn Hefei, Anhui 230026 WWW : http://www3.east.cn.net/intro/hao P.R.China Tel : 0551-3603754 __________________________________________________ / / / He who commands the past, controls the future; / / He who controls the future, conquers the past. / _________/ /___________ From sichelj@UMoncton.ca Thu Sep 18 09:25:02 1997 Received: from bosoleil.ci.umoncton.ca for sichelj@UMoncton.ca by www.ccl.net (8.8.3/950822.1) id IAA23785; Thu, 18 Sep 1997 08:48:18 -0400 (EDT) Received: by bosoleil.ci.umoncton.ca (1.37.109.20/16.2) id AA104046999; Thu, 18 Sep 1997 09:49:59 -0300 Date: Thu, 18 Sep 1997 09:49:59 -0300 (ADT) From: "J. Sichel" Subject: Re: CCL:LCAO--HISTORY To: "E. Lewars" Cc: chemistry@www.ccl.net In-Reply-To: <199709172250.SAA26121@alchemy.chem.utoronto.ca> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: QUOTED-PRINTABLE On Wed, 17 Sep 1997, E. Lewars wrote: > Hello, Does anyone know who first used the LCAO method of approximating > molecular orbitals, and in what year? It must have been in 1926, 1927, > or 1928. I suspect that Lennard-Jones was not actually the first. According to Levine's Quantum Chemistry (4th edn p.357): The [LCAO] trial function [for H2] was first used by Finkelstein and=20 Horowitz in 1928. Unfortunately he does not give a journal reference. John Sichel Universit=E9 de Moncton, NB, Canada From smb@smb.chem.niu.edu Thu Sep 18 10:25:02 1997 Received: from cz2.chem.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.8.3/950822.1) id KAA24482; Thu, 18 Sep 1997 10:20:07 -0400 (EDT) Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/920502.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA25741; Thu, 18 Sep 97 09:04:35 -0500 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA29566; Thu, 18 Sep 97 09:18:32 -0500 Received: from smb by smb.chem.niu.edu via SMTP (940816.SGI.8.6.9/940406.SGI) for id JAA19100; Thu, 18 Sep 1997 09:17:12 -0500 Sender: smb@smb.chem.niu.edu Message-Id: <342137E7.41C6@smb.chem.niu.edu> Date: Thu, 18 Sep 1997 09:17:11 -0500 From: Steven Bachrach X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP12) Mime-Version: 1.0 To: computational chemistry list Subject: Internet Journal of Chemistry Announcement Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Chemistry Journal to Launch on Internet The first issue of the Internet Journal of Chemistry (IJC) will be published on the Internet on 1 January 1998. Aimed at encouraging global interaction within the chemical community, IJC will present the latest chemical research findings alongside development of chemical Internet resources. Coverage will include the latest research in all disciplines of chemistry; developments of Internet resources specifically for chemists; plus reviews of the most relevant chemistry WWW sites. With publication not limited to page space, IJC will also encourage interactive comment and debate on published papers using electronic resources. Benefits for readers of IJC are multifold: Publication on the Internet permits colour graphics, video and animation, chemical structures and data that is not normally associated with print products. This includes interactive tools enabling the readers to manipulate structures and data. Papers featured in IJC will be peer-reviewed and will be published on the Internet as they are accepted, aiming to bring the article to the reader as quickly as possible. All articles will be available in HTML and the Journal will also provide long-term archive retrieval opportunities, both on the Internet and by alternative means, such as CD-ROM. First year subscriptions to IJC will be free of charge. Thereafter competitive annual subscription rates will be charged. Published by Infotrust, Ltd., IJC's Editor, Steven Bachrach comments "The principal aim of The Internet Journal of Chemistry is to provide an electronic venue for the communication of current chemical research, with enabling tools that allow for presentation of information that cannot be distributed in print. In addition, IJC will encourage the development of Internet resources for chemists. This includes news of Internet databases and tools; new software for handling Internet data; visualization tools and the like. "IJC is a fully electronic Journal, committed to the electronic medium. As such, IJC will feature "living documents" - an interactive service for readers and contributors alike which will encourage comment. Readers will be able to customize the look-and-feel of the Journal, allowing each readers to view articles in an environment most suited to themselves." For further information of IJC's scope of coverage and details on how to contribute, visit the IJC website at http://www.ijc.com. For further information, contact Steven Bachrach via email: smb@smb.chem.niu.edu. or Department of Chemistry Northern Illinois University DeKalb IL 60115 USA tel + (815) 753 6863 -- Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From yun.tang@csb.ki.se Thu Sep 18 11:25:10 1997 Received: from e45.it.ki.se for yun.tang@csb.ki.se by www.ccl.net (8.8.3/950822.1) id KAA24543; Thu, 18 Sep 1997 10:27:50 -0400 (EDT) Received: from thon.csb.ki.se (thon.csb.ki.se [130.237.204.199]) by e45.it.ki.se (8.7.5/8.7.3) with SMTP id QAA21239 for ; Thu, 18 Sep 1997 16:25:48 +0200 (METDST) Received: from pike.csb.ki.se by thon.csb.ki.se (4.1/SMI-4.1) id AA09537; Thu, 18 Sep 97 16:32:39 +0200 Received: from sill.csb.ki.se by pike.csb.ki.se; (5.65/1.1.8.2/03May94-0316PM) id AA01774; Thu, 18 Sep 1997 16:28:42 +0200 Message-Id: <34213AC7.547D@csb.ki.se> Date: Thu, 18 Sep 1997 16:29:27 +0200 From: Yun Tang Reply-To: yun.tang@csb.ki.se Organization: Karolinska Institute X-Mailer: Mozilla 3.02Gold (Win95; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: Heuristic algorithm Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, Does anyone give me some references about heuristic algorithm? Thanks in advance! Yun From bradley@mail.enterprise.net Tue Sep 16 05:24:34 1997 Received: from dns0.enterprise.net for bradley@mail.enterprise.net by www.ccl.net (8.8.3/950822.1) id FAA08672; Tue, 16 Sep 1997 05:12:25 -0400 (EDT) Received: from local.localhost (ppp386.enterprise.net [194.72.196.132]) by dns0.enterprise.net (8.8.5/8.7.3) with SMTP id KAA29295 for ; Tue, 16 Sep 1997 10:12:24 +0100 (BST) Message-Id: <199709160912.KAA29295@dns0.enterprise.net> Comments: Authenticated sender is From: "David Bradley Science Writer" To: chemistry@www.ccl.net Date: Tue, 16 Sep 1997 10:12:16 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: ANNOUNCE: Elemental Discoveries Reply-to: Bradley@enterprise.net Priority: urgent X-mailer: Pegasus Mail for Win32 (v2.54) Numerous members of this list helped out with information for the latest issue of Elemental Discoveries. It is now available from the usual outlet: http://homepages.enterprise.net/bradley/elem1.html Thanks Dave Bradley From ccl@www.ccl.net Wed Sep 17 09:24:51 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA17294; Wed, 17 Sep 1997 08:46:32 -0400 (EDT) Received: from origin.gig.usda.gov for srheller@gig.usda.gov by bedrock.ccl.net (8.8.6/950822.1) id IAA14717; Wed, 17 Sep 1997 08:46:29 -0400 (EDT) Received: by origin.gig.usda.gov (5.x/SMI-SVR4) id AA13658; Wed, 17 Sep 1997 08:37:27 -0400 Date: Wed, 17 Sep 1997 08:37:26 -0400 (EDT) From: "Stephen R. Heller" To: jcicshelp , chemistry@ccl.net Cc: chminf-l@iubvm.ucs.indiana.edu, orgchem@extreme.chem.rpi.edu Subject: Software for review Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII September 17, 1997 Subject: Computer Software for Review As the Software Review Editor for the ACS Journal of Chemical Information and Computer Science (JCICS) I often get software for review in the journal. I have one (1) new software products. I am looking for someone who is willing to review this software product. In return for the review which is published in JCICS you get to keep the software/database. The review should be completed in 1-3 months. The length of the review is 4-10 double spaced typed pages. Sample reviews can be found in most of the recent issues of JCICS. Please try to give me some (short) reason to choose you over another person. I have tried this approach for about the past four years and it is working reasonably well. (REMINDER: For those who haven't finished your reviews of software sent months and months ago, this last sentence does not apply to you!) As a result, I am continuing this new method to find reviewers using this e- mail/user group system. I reserve the right to abandon this if it is a problem, or inappropriate. I will not notify people if I have found a reviewer. If you don't hear from me within a few days I have chosen someone else to review the particular package. As I get many, many, (too many) replies to this message, please do not respond after 19 September 1997 (Friday), as I am sure the software will be gone by then. I can be reached on Internet (SRHELLER@GIG.USDA.GOV). PLEASE BE SURE TO INCLUDE AN STREET ADDRESS, PHONE, and FAX NUMBER!!! (I send the software by Federal Express.) Without this information I WILL NOT consider your request. Steve Heller The package I now have is: 1. Specialty Chemicals Electronic Source Book from Synapse Information Resources. It is a PC based CD-ROM database of over 7,4000 chemical monographs, 16,500 synonyms, 42,000 trade names, & 4,000 chemical manufacturers. Steve Heller, USDA, ARS, Plant Genome Project Bldg. 005, Room 337 Beltsville, MD 20705-2350 USA Phone: 301-504-6055 FAX: 301-504-6231 E-mail: srheller@gig.usda.gov WWW: www.hellers.com/steve --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html --- From netsci@awod.com Wed Sep 17 11:24:50 1997 Received: from sumter.awod.com for netsci@awod.com by www.ccl.net (8.8.3/950822.1) id LAA18703; Wed, 17 Sep 1997 11:03:15 -0400 (EDT) Received: from [208.140.96.13] (chs0016.awod.com [208.140.96.16]) by sumter.awod.com (8.8.7/8.8.5) with SMTP id LAA00460; Wed, 17 Sep 1997 11:03:08 -0400 (EDT) X-Sender: arichon@awod.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 17 Sep 1997 11:00:59 +0100 To: chemistry@www.ccl.net From: netsci@awod.com (Network Science) Subject: Meeting Announcement for 1998 Charleston Conference Cc: netsci@awod.com Status: RO Content-Length: 6041 The 1998 Charleston Conference Innovative Techniques for New Lead Discovery and Development March 9-11, 1998 Wild Dunes Resort Isle of Palms, South Carolina At one time, pharmaceutical scientists studied the function and structure of a novel biological target and spent years identifying and optimizing a lead candidate. Over the past few years, competitive pressures have forced research to become more efficient. Emerging new technologies such as genomics, gene sequencing, transgenic animals, and molecular biology have afforded large numbers of novel, clinically relevant biological targets. High throughput screening and combinatorial chemistry have been used to rapidly identify and optimize leads for these targets. Additionally, the complementary techniques of computational chemistry and cheminformatics have been used to successfully leverage research information. The invited lectures and round-table discussions to be held over two and one-half days will focus on the successful integration of these technologies in new lead discovery and development. Participants will explore the ways in which the industry is increasing the productivity of the discovery process. The outstanding group of invited session chairs and speakers who will lead the meeting are listed below. Monday, March 9 8:00 - 11:30 Informatics Session Chair: David Spellmeyer Director, Design Technology Applications CombiChem, Inc. Ajay Jain Principal Scientist, Computational Sciences MetaXen LLC Yvonne Martin Senior Project Leader Computer Assisted Molecular Design Project Abbott Laboratories Webb Andrews Research Investigator Glaxo Wellcome 12:30 - 3:30 High Throughput Screening in ADME/Toxicology Session Chair: Kate Johnston Head, Biomolecular Research Sphinx Pharmaceuticals, Eli Lilly Oliver Flint Principal Scientist Bristol-Myers Squibb Jerome Hochman Research Fellow Merck Research Laboratories Philip L. Smith Director, Drug Discovery SmithKline Beecham 6:00 - 7:00: Poster Session 7:00 - 8:30: Dinner Sponsored by Molecular Solutions, Inc. 8:30 - 10:30: Vendor Q&A Tuesday, March 10 8:00 - 11:30: De Novo and Combinatorial Library Design Session Chair: Christine Humblet Senior Director Biomolecular Structure and Drug Design Parke-Davis Research, Warner Lambert Joe Eyermann Principal Research Scientist Dupont-Merck Pharmaceuticals Irwin ("Tack") D. Kuntz University of California, San Francisco William Ripka Senior Vice President, Chemical Research Corvas International, Inc. 12:30 - 3:30 Natural Products as a Source for New Leads Session Chair: John Devlin President ARRT International John Beutler Special Expert Laboratory of Drug Discovery Research and Development National Cancer Institute Donald E. Bierer Group Leader Medicinal Chemistry Shaman Pharmaceuticals, Inc. John P. Devlin President MicroBotanica, Inc Wilhelm Stahl Director of Screening Hoechst Marion Roussel 7:00 - 10:30: Tapas Party 412 Carolina Boulevard Wednesday, March 11 8:00 - 11:30: Gene-Based Drug Design Session Chair: Susan Burgess Vice President Structural Bioinformatics, Inc. Leigh Anderson President and CSO Large Scale Biology Corporation Donald N. Halbert Director, Genomics and Molecular Biology Abbott Laboratories Mark Furth Chief Scientific Officer PPD Inc. The Accommodations The Wild Dunes conference center offers a variety of activities including two world class golf courses, several tennis courts, and a heated pool. Housing will be available beginning Saturday, March 7. To facilitate a lively exchange of ideas with colleagues in a casual setting, attendance at this meeting will be limited. Call For Poster Session Abstracts Attendees who wish to present a paper in the Poster Session should submit an abstract for approval by the Conference Organizing Committee on or before October 31, 1997. The presenter for the poster must be listed as its first author in the abstract, and each attendee is limited to one presentation in the Poster Session. Abstracts should be limited to one page, twelve point font and must contain: * The title of the presentation * The names, affiliations, and full contact information for each of the authors * The abstract. If structures are part of the abstract, please submit them separately as a ChemDraw or ISIS Draw formatted file. The Charleston Conference Committee will notify authors of acceptance of their poster by November 30. Please Note: Only 10 posters will be accepted for presentation at this conference. If you would like to be contacted with additional details about the meeting, please use this e-mail link and give us your name, e-mail address, and telephone and Fax number. Electronic registration is available at http://www.netsci.org Network Science Corporation 412 Carolina Blvd Isle of Palms, SC 29451 Tel: (803)886-8775 Fax: (803)886-5924 E-mail: netsci@awod.com URL: http://www.netsci.org