From csilmt12@area.ba.cnr.it Thu Aug 8 04:22:42 1996 Received: from area.ba.cnr.it for csilmt12@area.ba.cnr.it by www.ccl.net (8.7.5/950822.1) id DAA23748; Thu, 8 Aug 1996 03:37:11 -0400 (EDT) Received: by area.ba.cnr.it; (5.65/1.1.8.2/16Jul96-0442PM) id AA32566; Fri, 2 Aug 1996 11:37:30 +0200 From: Massimo Trotta Message-Id: <9608020937.AA32566@area.ba.cnr.it> Subject: dipolar mements To: chemistry@www.ccl.net Date: Fri, 2 Aug 1996 11:37:30 +0200 (MET DST) X-Mailer: ELM [version 2.4 PL24 PGP3 *ALPHA*] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear all, I'm studying the dipolar moments of some organic molecules in the ground and first excited states using semi-empirical calculations (on Hyperchem 4.0) and I have a couple of question regarding those calculations: a) I decided to use ZINDO/1 as semiempirical method (available methods are CNDO, INDO, MINDO3, MNDO, AM1, PM3, ZINDO/1 and ZINDO/s), but the choice was not made on how appropriate is the method for evaluating dipolar moment. Am I doing right? is there any reason for choosing this or that SE method for the dipolar moment calculations? b) In evaluating the dipole moment in the excited state I select the option _Next Lowest_ in the SE option dialog box. Should I work with _Unrestricted Hartree Fox_ to get more accurate number or _Restrictes HF_ gives the same accuracy as well?. c) How can I display, in hyperchem or with some other software (freeware) the dipolar moments as spacial vectors overlapped on the molecules? Any indication is welcome. will summarize. massimo -- !==============================================================! ! Massimo Trotta ! ! Centro Studi Chimico Fisici sull'Interazione Luce Materia ! ! c/o Dept. of Chemistry ! ! V. Orabona, 4 I-70126 Italy ! ! e-mail: csilmt12@area.ba.cnr.it ! ! http://www.ba.cnr.it/~csilmt12 !==============================================================! From CreateENBs@aol.com Thu Aug 8 10:30:49 1996 Received: from emout08.mail.aol.com for CreateENBs@aol.com by www.ccl.net (8.7.5/950822.1) id JAA25227; Thu, 8 Aug 1996 09:34:00 -0400 (EDT) From: Received: by emout08.mail.aol.com (8.6.12/8.6.12) id AAA06259; Thu, 8 Aug 1996 00:32:18 -0400 Date: Thu, 8 Aug 1996 00:32:18 -0400 Message-ID: <960808003111_451287755@emout08.mail.aol.com> To: BIOTECH@umdd.umd.edu cc: TOXLIST@cornell.edu, chemecol@iqm.unicamp.br, listserver@ic.ac.uk, napronet@bilkent.edu.tr, aschin-list@nuscc.nus.sg, SAFETY@uvmvm.uvm.edu, ICS-L@umdd.umd.edu, CHEME-L@ulkyvm.louisville.edu, INTERFACE-L@fs4.in.umist.ac.uk, Science_direct@t-online.de, lims@gov.on.ca, CHMINF-L@iubvm.ucs.indiana.edu, MOL-DIVERSITY@listserv.arizona.edu, chemistry@www.ccl.net, isisforum-l@gimli.mdli.com, Analysis-L@fs4.in.umist.ac.uk, hyperchem@hyper.com, methods@net.bio.net, methods@daresbury.ac.uk Subject: DOW CHEMICAL JOINS GLOBAL CONSORTIUM ON ELECTRONIC LAB NOTEBOOKS This is significant news for all scientific laboratory workers who use notebooks and software systems. Please forward this on to interested parties in your organization. We apologize for any duplications that may exist in the mailing lists. ------------------------------------------------------------------------------ ----------- FOR IMMEDIATE RELEASE (8/6/96) Contact: Rich Lysakowski, Ph.D., Executive Director The Collaborative Electronic Lab Notebooks Consortium phone: 508-443-4771 fax: 508-440-9798 (PLEASE DO NOT "REPLY" TO THIS MESSAGE. IF YOU ARE SERIOUSLY INTERESTED IN MORE INFORMATION, THEN PLEASE SEND E-MAIL TO: lysakowski@aol.com ) ------------------------------------------------------------------------------ ----------- DOW CHEMICAL JOINS GLOBAL CONSORTIUM ON ELECTRONIC LAB NOTEBOOKS DOW CHEMICAL HELPS DRIVE COLLABORATIVE ELECTRONIC LAB NOTEBOOKS TO MARKET IN VENDOR-NEUTRAL CONSORTIUM BOSTON, MA--The Dow Chemical Company has joined the Collaborative Electronic Lab Notebooks Consortium. This Consortium of large industrial companies is driving the creation of software systems for electronic lab notebooks and R&D team project data management and collaboration systems for the chemical, pharmaceutical, biotech, food and beverage, oil and gas, and related chemical-based industries. Dow is the fifth Fortune 300 company to join the partnership, along with Air Products and Chemicals and three as yet undisclosed pharmaceutical companies. "Scientists have long needed electronic notebooks as a way to minimize the tedium of lab work. Currently, researchers spend many hours per week writing, transcribing, cutting and pasting and otherwise transferring data in paper notebooks to record their work." observes Dr. Rich Lysakowski, the Consortium’s Executive Director. He continues "Yet, paper notebooks are just one part of a much larger system for managing records, data and documents in R&D projects. The paper chase and tedious bottlenecks in productivity must be minimized. In their current paper form, notebooks are very time-consuming to use and costly to manage -- they lock up key information needed to speed up projects." Dr. Lysakowski says further that "Scientists really require very flexible, open and interoperable software tools that integrate electronic lab recordkeeping, project data management, and collaboration processes. This user-driven Consortium is coordinating the efforts of major R&D organizations through an open process that ensures emerging products fit end users’ needs well." Barbara Sutter, Manager of R&D Proprietary Information and Corporate Information Technology at the Dow Chemical says "The Consortium is a good deal for Dow because from the start we can specify, test and verify that vendors are building what we need -- the result is that our needs get met better, for less money. Our computer users are asking for better tools to enable them to collaborate globally, and be more productive by eliminating redundant and inefficient paper processes." Barb adds "The Consortium has an open software architecture and open business practices that lets us to pick our infrastructure and scientific toolkits ourselves, and integrate them more easily than before. The Consortium’s shared vision is consistent with Dow’s computer strategy. Simply put, it provides us with the best leverage for our money." The two-year Collaborative Electronic Notebooks Consortium is now recruiting additional members, up to a maximum of 15. The Consortium Members are defining and funding the development of commercially-supported electronic notebooks that capture, store and manage electronic records within existing systems for groupware, document management, the World Wide Web, and other systems used in scientific laboratories. The software will permanently record and archive all common types of data from analytical, organic, biochemical, genetic, toxicology and other laboratories, including instrument spectra, chemical structures, documents, spreadsheets, DNA and protein structures, and other data. At the close of the two-year Consortium, full searching and sharing of all common types of notebook information will be possible from the commercially available products. The notebook software clients will be have a modular architecture that include plug-ins that specialize notebooks for different types of labs and job functions. The Consortium is pulling together all necessary pieces, which exist now, and using them in the right combinations to satisfy the major requirements for both scientists and their support staff. For example, the Consortium’s lab notebook software systems will allow chemical structures and spectra embedded in existing products to be referenced and easily used, including products such as CAS’ SciFinder, Beilstein’s CrossFire, MDL’s ISIS, Daylight’s tools based on SMILES, Tripos, Oxford Molecular’s tools based on CommsManager, Galactic Industries’ GRAM/3D, Hewlett Packard, Perkin Elmer, Beckman, and many others. Scientists typically use more than one chemical structure handling product and must access specific subsets of the 50+ million compounds in databases spanning several of the aforementioned vendors. Scientists also typically use many different instrument and spectral data systems. Analytical instrument data systems and LIMS are other classes of software that will eventually be integrated into the collaborative electronic notebook systems. The Consortium has already started defining practical standards, benchmarks and best practices for procedures that meet all the major legal and regulatory requirements for open systems that manage electronic records in accurate, trustworthy, reliable ways. The Collaborative Electronic Lab Notebooks Consortium has been operational since December 1995. It expects to deliver its first software and knowledge packages by early 1997. Interested companies with a need for electronic notebooks and team project data management and collaboration systems for R&D and testing labs are invited to join the Consortium now. Consortium Members receive large software discounts, determine system specifications and get early access to software. Potential Members are encouraged to join before October 11, 1996, after which the membership rates will increase. Qualified vendors of electronic lab notebooks, groupware, document and workflow management, LIMS and instrument interfacing systems, scientific information databases, and integration tools will be awarded contracts to develop and support the Consortium software. Companies interested in becoming Consortium Members should contact: Dr. Rich Lysakowski, The Collaborative Electronic Notebooks Consortium, 8 Pheasant Avenue, Sudbury, MA 01776. E-mail: rich@teamscience.com, Tel: 508-443-4771. Fax: 508-440-9798. CONSORTIUM BACKGROUND INFORMATION The electronic lab notebook systems and tools will come from several leading scientific software vendors selected by the Consortium. Because lab data formats and applications are so specialized, varied, and constantly changing, supporting all common scientific lab data types is beyond the scope of any one scientific software vendor. For example, a medium-sized drug company in the consortium states that it must support over 400 different commercial applications every year in Research alone. Application and data integration is an almost insurmountable challenge for end users and support staff. Other key Consortium deliverables include point-and-click application integration tools that encapsulate existing softwares, turning them into standard objects that easily plug into electronic notebooks clients and servers. These tools will allow Consortium Members to configure multivendor solutions at a fraction of current costs. Scientific software markets comprised of niche vendors focused on LIMS, instrument data systems, chemical and biological information systems, and numerous data processing and reporting applications. Niche vendors have failed to meet the legal, regulatory, and systems integration requirements to create successful electronic notebooks -- as evidenced by the failure of the ResearchStation product and Helix Systems, Inc. in 1995 and the withdrawal from the market of the ForeFront Group, Inc.’s Virtual Notebook System in 1996. Organic and medicinal chemists working in combinatorial chemistry, high-throughput screening and other types of scientific labs have stated they would like interfaces that give them equal access to each of these products from within the Consortium’s electronic notebook systems. The systems must simultaneously serve and go beyond vertical market segments such as chemistry, biology, and materials science. Although chemical structures are important for many research labs, most needs for electronic notebooks exist in labs where few if any chemical structures are used. Companies in the consortium have learned the lesson that they cannot afford to replace their infrastructure with products from scientific niche vendors for something as important as the corporate intellectual property contained in their R&D records. Most R&D companies have already committed their infrastructures to one or more general-purpose base platforms for Web groupware, data, or document handling, such as Lotus’ Notes, Microsoft’s Exchange, NetScape WebServers, Documentum’s EDMS, Interleaf’s Intellect/BusinessWeb, Saros Mezzanine, Oracle and others. This precludes companies from switching to vertical solutions from a single scientific software vendor. The Consortium’s strategy is to leverage existing investments by building on top of and integrating such base platforms, which will be chosen within the next few months. The tools logically must come from several software markets simultaneously. The World Wide Web, MS-Windows, and Macintosh computers are target operating systems for the electronic lab notebook and team project data management systems. _____________________________________________________________________________ The Dow Chemical Company is the largest US chemical company, operating 94 manufacturing sites in 30 countries. Headquartered in Midland, Michigan, USA, Dow is diversified into basic commodity and specialty chemicals, pharmaceuticals, polymers, solvents, agrochemicals, consumer products, and environmental services. Air Products and Chemicals, Inc. is one of the largest suppliers of industrial gases and equipment worldwide. Headquartered in Allentown, Pennsylvania, USA, Air Products maintains a strong partnership with companies in delivering gases for all applications, specialty and intermediate chemicals, and environmental and energy systems. TeamScience, Inc. is the leading international market catalyst firm in scientific software research, engineering, training, consulting and publishing. Headquartered in Sudbury, Massachusetts, USA, TeamScience focuses on consortia and partnerships to deliver scientific applications of groupware, electronic notebooks and records management systems, document management, LIMS, and instrument interfacing systems. From polowin@hyper.hyper.com Thu Aug 8 11:20:27 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.5/950822.1) id KAA25961; Thu, 8 Aug 1996 10:33:31 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id KAA27824; Thu, 8 Aug 1996 10:48:58 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@www.ccl.net id AA12132; Thu, 8 Aug 96 10:48:55 -0400 Date: Thu, 8 Aug 96 10:48:55 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9608081448.AA12132@hyper.hyper.com> To: patrick kane <94970459@tolka.dcu.ie>, CCL Every , HChem Supp , HChem User Subject: Re: CCL:HyperChem and Schakal > Date: Wed, 7 Aug 1996 13:15:15 +0100 (BST) > From: patrick kane <94970459@tolka.dcu.ie> > > I would be much obliged if anyone tell me if there is a file format > which is compatible with both HyperChem and Schakal. Not according to the information that I can find about Schakal. Schakal is supposed to be able to read a file of atomic names and coordinates; I don't know the exact format that it requires, but you should be able to edit a HIN file down to that by using a text filter such as a small AWK program. A file of atomic symbols and coordinates can be processed into a HIN file by the XRAY2HIN.EXE utility which we have on our ftp/WWW site (ftp://www.hyper.com/pub/other/xray2hin.exe). HyperChem for SGI can read such a file directly. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself.