From eslone@patriot.net Wed Oct 16 01:15:05 1996 Received: from adams.patriot.net for eslone@patriot.net by www.ccl.net (8.8.0/950822.1) id BAA16203; Wed, 16 Oct 1996 01:08:17 -0400 (EDT) Received: from eslone.erols.com (th-0-4.patriot.net [206.151.9.14]) by adams.patriot.net (8.7.4/8.7.3) with SMTP id BAA00041 for ; Wed, 16 Oct 1996 01:07:05 -0400 Message-ID: <32646DB5.4515@patriot.net> Date: Wed, 16 Oct 1996 01:08:05 -0400 From: "J. Eric Slone" Reply-To: eslone@patriot.net Organization: Scientific Consulting Services X-Mailer: Mozilla 3.0Gold (Win95; U) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Free Molecular Modeling and Estimation Software Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello fellow CCL'ers... We have a program called Molgen, which previously sold for $299 which we are now giving away... yes, FREE. No catches! This is the same program that we sold, with full modeling, depiction, MM2, conformational analysis, thermodynamic and property estimation, and database capabilities (and much more!) The program runs under MS-DOS, and requires only 640k of memory (of course, more is better.) It ships on 6 3.5" HD disks. To receive your free copy, send a self-addressed, stamped disk mailer ($1.45 US postage required) with $10 to cover disks and handling to the address below. Overseas orders, please include $5 to cover air mail postage; and please make payment in US funds drawn on a US bank. Why are we giving this program away? It's simple, we are not going to develop this package further under the MS-DOS environment. By giving this program away, we are hoping that it will benefit students, educators, and researchers who may otherwise not have this type of software available. Once you have a copy, please feel free to give it to your friends and co-workers. If you wish, you may post it on BBS or web sites. Your order will ship within 3 days of receipt. ___________________________________________________________________ J. Eric Slone 10 years of Serving Scientific Consulting Services the Technical Community 5500 Holmes Run Parkway, Suite 501 Alexandria, Virginia 22304-2851 Phone: (703) 461-7078 mailto:eslone@patriot.net Fax: (703) 751-6639 http://www.patriot.net/users/eslone ___________________________________________________________________ Visit the Tuva Trader Online on our site at: http://www.patriot.net/users/eslone/tuva.htm ___________________________________________________________________ Freelance Technical Writing Software and Multimedia Development Specializing in the Sciences ___________________________________________________________________ From ccl@www.ccl.net Wed Oct 16 05:15:12 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id FAA17352; Wed, 16 Oct 1996 05:04:05 -0400 (EDT) Received: from beba.cesnet.cz for strajbl@silicon.karlov.mff.cuni.cz by bedrock.ccl.net (8.8.0/950822.1) id FAA04045; Wed, 16 Oct 1996 05:03:45 -0400 (EDT) Received: from ns.karlov.mff.cuni.cz (ns.karlov.mff.cuni.cz [193.84.60.3]) by beba.cesnet.cz with SMTP id LAA02030 (8.6.12/IDA-1.6 for ); Wed, 16 Oct 1996 11:03:31 +0200 Received: from silicon.karlov.mff.cuni.cz by ns.karlov.mff.cuni.cz id aa00465; 16 Oct 96 10:58 MESZ Received: by silicon.karlov.mff.cuni.cz (940816.SGI.8.6.9/930416.SGI) for CHEMISTRY@ccl.net id KAA09682; Wed, 16 Oct 1996 10:59:44 -0700 Date: Wed, 16 Oct 1996 10:59:44 -0700 From: Marek Strajbl Message-Id: <199610161759.KAA09682@silicon.karlov.mff.cuni.cz> To: CHEMISTRY@ccl.net Subject: archive entries in g94 output Dear CCL members, I can't make out for which orientation are archive entries (such as force constants, dipole derivatives, ...) in g94 output valid. In fact, the orientation that I got in archive does match neither z-matrix nor standard orientation. I have troubles when trying to use these data (tetrahydrofuran : #blyp/6-31g*/opt/freq) as input for programs performing vibrational analysis. I encoutered these difficulties especially for DFT methods, HF seems to work weell. Any hints or comments? Best regards, Marek -- Marek Strajbl Institute of Physics phone: (+422) 2191-1343 Ke Karlovu 5, Praha 2 fax: (+422) 29 67 64 121 16, CZ From ccl@www.ccl.net Wed Oct 16 13:15:12 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id NAA19615; Wed, 16 Oct 1996 13:00:26 -0400 (EDT) Received: from tlon.unq.edu.ar for seba@tlon.unq.edu.ar by bedrock.ccl.net (8.8.0/950822.1) id NAA14615; Wed, 16 Oct 1996 13:00:21 -0400 (EDT) Received: from pent1.unq.edu.ar (pent1.unq.edu.ar [170.210.73.72]) by tlon.unq.edu.ar (8.8.0/8.6.10) with SMTP id OAA23337 for ; Wed, 16 Oct 1996 14:17:33 -0300 Date: Wed, 16 Oct 1996 14:17:33 -0300 Message-Id: <199610161717.OAA23337@tlon.unq.edu.ar> X-Sender: seba@tlon.unq.edu.ar X-Mailer: Windows Eudora Versión 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: chemistry@ccl.net From: seba@unq.edu.ar (sebastian fernandez) Subject: QM/MM Dear Sr., Recently I read yours coments about QM/MM mixed models. Neil S. Ostlund said yhat Hyperchem implement it. I have work with it but I really need the reference papers about the QM/MM mixed model for Zindo and AM1. Could anybody help me? Sebasti=E1n Fern=E1ndez Alberti Centro de Estudios e Investigaciones Univ. Nacional de Quilmes Saenz Pe=F1a 180, 1876 Bernal, Prov. Buenos Aires Argentina From ssmf5115@symc.ssy.co.kr Wed Oct 16 20:15:16 1996 Received: from symc.ssy.co.kr for ssmf5115@symc.ssy.co.kr by www.ccl.net (8.8.0/950822.1) id TAA21325; Wed, 16 Oct 1996 19:31:02 -0400 (EDT) Received: from S2SF24 by symc.ssy.co.kr via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for id IAA14779; Thu, 17 Oct 1996 08:26:37 -0700 Sender: netf24@symc.ssy.co.kr Message-ID: <3265DF8E.794B@symc.ssy.co.kr> Date: Thu, 17 Oct 1996 08:26:06 +0100 From: "K.H. Song" X-Mailer: Mozilla 3.0Gold (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: unsubscribe Content-Type: text/plain; charset=euc-kr Content-Transfer-Encoding: 7bit unsubscribe -- K.H. Song SsangYong Motor Co. (4WD Product Design 1 Dept.) Tel : 0333-610-2296 Fax : 0333-666-0328 E-mail : ssmf5115@symc.ssy.co.kr HotMail : anemone@hotmail.com From richlysa@star.net Wed Oct 16 23:15:16 1996 Received: from venus.star.net for richlysa@star.net by www.ccl.net (8.8.0/950822.1) id WAA22026; Wed, 16 Oct 1996 22:53:23 -0400 (EDT) Received: from boston25p.star.net (boston25p.star.net [199.232.112.244]) by venus.star.net (8.6.12/8.6.9) with SMTP id WAA04289; Wed, 16 Oct 1996 22:59:24 -0400 Date: Wed, 16 Oct 1996 22:59:24 -0400 Message-Id: <199610170259.WAA04289@venus.star.net> X-Sender: richlysa@star.net (Unverified) X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: MOL-DIVERSITY@listserv.arizona.edu From: Rich Lysakowski Subject: The Collaborative Electronic Lab Notebooks Consortium is entering the next phase of development operations Cc: ISISFORUM-L@mdli.com, chemistry@www.ccl.net, CHMINF-L@IUBVM.UCS.INDIANA.EDU, ISISFORUM-L-EXPAND@mdli.com, lims@gov.on.ca, editor@iona.com We are ending the period to increase membership in The Collaborative Electronic Lab Notebooks Consortium (a.k.a. The R&D Team Computing Consortium) in order to begin the next phase of development operations. If your organization is interested in or is already pursuing membership, please finalize your organization's commitment within the next three weeks. See announcement below for more information. We apologize for any possible duplication in mailing lists. Thanks very much. Rich Lysakowski, Ph.D., Director of R&D, The R&D Team Computing / Electronic Notebooks Consortium TeamScience, Inc., 8 Pheasant Avenue, Sudbury, MA 01776 Phone: 508-443-4771; E-mail: rich@teamscience.com ========================================================= FOR IMMEDIATE RELEASE: 10/15/96 Contact: Dr. Rich Lysakowski The R&D Team Computing Consortium (a.k.a. The Collaborative Electronic Notebooks Consortium) phone: 508-443-4771 e-mail: rich@teamscience.com 8 Pheasant Avenue Sudbury, Massachusetts USA 01776 ========================================================= Industry Consortium Starting Next Phase To Create Advanced Software Systems for Scientific Laboratories Consortium Developing Systems to Protect and Manage Intellectual Property Records for R&D Collaborative Electronic Lab Notebooks Consortium is Closing New Member Period Vendor-Neutral Initiative Uses Open Process to Replace Outmoded R&D Project Data Management Systems ========================================================= BOSTON, MA--The R&D Team Computing and Electronic Lab Notebooks Consortium (a.k.a. The Collaborative Electronic Lab Notebook Consortium) is closing its member recruitment phase within the next 30 days, to move completely into the next phase of operations by the end of November 1996. The total number of companies is being limited to fifteen (15). After the next 30-day period, new members shall be accepted on a very restricted basis, determined by their ability to contribute strongly to the Consortium's agenda. There are now seven major corporations committed to the Consortium, with four more driving for final budgetary approvals. The Consortium's agenda is to define and drive the creation of broad-based, industrial-strength software solutions and standards for R&D and testing labs. The area of focus is R&D Team Computing, which includes functions for electronic recordkeeping, electronic lab notebooks, R&D project data management and collaboration systems. The Consortium will also specify and fund development of tools to make integration of existing applications into these systems much easier than is possible today. The ultimate end users of the Consortium's tools are chemists, biologists, materials scientists, engineers, and the associated information technology, legal, records management, and corporate intellectual property staff. The Consortium is comprised of global R&D companies, manufacturers of pharmaceuticals, specialty and bulk chemicals, biotechnology, agrochemical, food and beverages, consumer goods, and materials. The group is using an open, vendor-independent process to specify requirements, prioritize designs, and fund and work with the best qualified vendors to develop advanced software components for electronic notebooks and add-on products. "The current system of R&D project data management is archaic in the electronic age, because critical R&D information is too often locked away on paper" says Dr. Rich Lysakowski, a principal of TeamScience Inc, the software research and engineering project management firm that is leading and managing the consortium. "Data need to be easily searched and shared by researchers or other authorized people with a need to know. The entire system of managing information can be improved by keeping it electronic." This international collaboration is delivering specifications for intellectual property protection using existing groupware, document management, WWW, and other automation systems used in science now. The vendors selected by the Consortium will be building object-oriented, client/server applications for collaborative electronic notebooks and other specialized R&D applications to meet the diverse needs of its members at a reasonable price. The consortium is selecting and funding vendors to rapidly develop modular and highly reusable software components that support recordkeeping in legally-defensible ways for regulated industries. "We have conducted research with many companies and government agencies over the past few years, including those of Electronic Records Consortium (ERC), legal firms in the American Intellectual Property Law Association (AIPLA), the US FDA, the PTO, and the EPA to ensure that we have completely covered their requirements and priorities. The Consortium has a heavy focus on securing intellectual property electronically, in ways that are equal or better than paper systems. The Consortium is delivering detailed engineering specifications, procedures, protocols, statements of best practices, plus supporting documentation for trustworthy and reliable electronic recordkeeping and records management. These deliverables will help large companies in making the transition to fully electronic systems that speed access to corporate information," Dr. Lysakowski adds. The R&D Team Computing Consortium is building on the work of the ERC, AIPLA, FDA, PTO, and other recent research projects done by agencies in Europe, Asia, and Australia. It is pooling the resources of major end-user corporations to create legally-acceptable systems and applications for R&D intellectual property protection and management. Software for groupware, document and workflow management, LIMS and instrument interfacing, chemical and biological information databases, the World Wide Web, intelligent agents, and integration tools are ready to be applied, in far more integrated ways, to this unique set of R&D automation problems. "Building on top of well-tested industry-leading platforms already in wide use, rather than building from scratch, will let us meet our aggressive schedule. We are emphasizing forward-looking tools and open standards such as CORBA, Java, the World Wide Web, and others that apply to lab and R&D applications," says Dr. Lysakowski. Scientists have long felt the need for electronic laboratory notebooks as a way to minimize the tedium of laboratory work. Currently, researchers often spend many hours per week capturing data in paper notebooks to document their work. Paper notebooks are just one part of a much larger system for managing records, data and documents in research and development projects. Scientists require flexible, open and interoperable software solutions for electronic laboratory notebooks, project data management, and collaboration. These tools must come from several software markets simultaneously. A major technical goal of the consortium is to pull together the necessary pieces, which exist already, and use them in the right combinations to satisfy the common requirements, and at the same time establish more software standards for open, integrated systems for R&D and testing laboratories. Progress on these inevitable electronic lab software notebooks has been impeded by the relative immaturity of software technology and standards. Also of concern is the lack of education on existing technology and procedures to address the legal and regulatory concerns around electronic recordkeeping and records management. However, software, legal, and regulatory experts in the top Fortune 500 companies now agree that practical and prudent electronic ways are available to address the concerns. Software and standards have matured to the point where global electronic lab notebooks and R&D team project data management systems are really just a logical next step beyond current World Wide Web, groupware, LIMS, and document management systems on the market today. Vendors will be invited to join the Consortium before the end of 1996. The vendor selection process will begin shortly thereafter. The field of vendors is still wide open. Vendors of base platforms, applications, and tools are being chosen based on: their market focus, success, and core competencies in the areas of interest; best-of-breed technologies; ability to meet the Consortium schedules and functionality; and other factors determined by the Consortium. Vendors chosen will develop and support software clients, middleware, and base platform enhancements. The user-driven Consortium will provide the necessary forum for Members to provide feedback to vendors to ensure that the emerging products fit end users' needs well. Companies interested in becoming Consortium Members should contact: Dr. Rich Lysakowski, Consortium Executive Director, 8 Pheasant Avenue, Sudbury, MA 01776. E-mail: rich@teamscience.com, Tel: 508-443-4771. Fax: 508-440-9798. Rich Lysakowski, Ph.D., Director of R&D, The R&D Team Computing and Electronic Notebooks Consortium TeamScience, Inc., 8 Pheasant Avenue, Sudbury, MA 01776 Phone: 508-443-4771; E-mail: richlysa@star.net Stepping Beyond Today's Automation Is Today's Task !!