From owner-chemistry@ccl.net Wed Aug 21 05:18:55 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id EAA28458; Wed, 21 Aug 1996 04:59:35 -0400 (EDT) Received: from uni-paderborn.de for GF@chemie.uni-paderborn.de by bedrock.ccl.net (8.7.5/950822.1) id EAA02426; Wed, 21 Aug 1996 04:59:33 -0400 (EDT) Received: from physik.uni-paderborn.de (physik.uni-paderborn.de [131.234.242.11]) by uni-paderborn.de (8.7.5/8.7.3) with SMTP id KAA02742 for ; Wed, 21 Aug 1996 10:59:23 +0200 (MET DST) Received: From FB6/WORKQ1 by physik.uni-paderborn.de via Charon-4.0A-VROOM with IPX id 100.960821105839.1248; 21 Aug 96 10:59:25 +0100 Message-ID: From: "Gregor Fels" Organization: Universitaet-GH Paderborn FB13 To: chemistry@ccl.net Date: Wed, 21 Aug 1996 10:57:42 GST Subject: HyperChem User Meeting in Germany Priority: normal X-mailer: Pegasus Mail for Windows (v2.0-WB3) HyperChem User Meeting in Germany I had the pleasure to host the first European HyperChem course organized by HyperCube early this year and to take part in the teaching. At least from my narrow point of view, we had three productive and pleasing days of hard working that were very satisfying. To me, the course gained much from the broad spectrum of participants, interests, questions, and skills, of course next to the fact that it was run by Dragan Vuckovic, the outstanding expert from HyperCube. Encouraged by this, I am thinking of a more regular get together of HyperChem users in Germany (or Europe) to share science and teaching stuff, news and views, scripts and macros, and whatever you would like to through in. This should be done in an informal environment and perhaps could take place at the university of Paderborn where we would supply the necessary facilities including enough computers to demonstrate things and to have hands on the program (PC- and SGI-version). If there is time and interest we even might want to set up a short program that looks over the rim and e.g. demonstrates non HyperCube software that cooperates with HyperChem. I would appreciate to receive your comments on this idea to decide whether it is worth planing such a meeting and spending the necessary effort to organize it. Answers is English or German are equally welcome. Things to consider would be for instance: - what would you expect of such a meeting - how much time would you feel is adequate for it - would you like to actively contribute with a problem, question, result, application, demonstration, macro, script etc. covering any area of scientific or educational use or aspect of the program - would you also come if you cannot (or don't want) to contribute - would Paderborn be located convenient enough for you to participate - which time of the year would suit you best. Please pass on this message to colleagues who are HyperChem users but who presumably will not be reached by this mail. Looking forward to your answers Gregor Fels Dr. Gregor Fels Universitaet-GH-Paderborn FB 13-Org. Chemie Warburgerstr. 100 D-33098 Paderborn, Germany Tel. 0049-5251-602181/Fax -603245 EMail GF@chemie.uni-paderborn.de From culmer@CTCnet.Net Wed Aug 21 15:19:00 1996 Received: from CTCnet.Net for culmer@CTCnet.Net by www.ccl.net (8.7.5/950822.1) id PAA00300; Wed, 21 Aug 1996 15:12:33 -0400 (EDT) Received: from hartree by CTCnet.Net (SMI-8.6/SMI-SVR4) id PAA29051; Wed, 21 Aug 1996 15:12:13 -0400 Date: Wed, 21 Aug 1996 15:12:13 -0400 Message-Id: <199608211912.PAA29051@CTCnet.Net> X-Sender: culmer@pop.dasgroup.com X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: culmer@CTCnet.Net (Charles W. Ulmer, II, Ph.D.) Subject: Structural Data Bases in Use We are currently evaluating several methods to store and analyze molecular structures and associated data. We would like to know what other computational chemists in industry and academia are using for data management. Do you use any form of a chemical structure database to keep records of molecular structures and associated data? If you do use such a database, what data do you find useful to keep and how is it organized? For example, let's say I run a series of optimizations beginning with semiempirical and ending with some high level ab initio method/basis, then do some MM/MD on the system. Now, I want to store pertinent information with a structure drawing in some sort of (relational?) database so that the rest of the people in my company can reference the information. Our goal is to keep a complete reference on all jobs run. Each entry should have fields for: the contract for which the job was run, who ran the job, method of calculation used, the specific notebook and pages, which file drawer and file holds the hard copy, where electronic output is located, cartesian coordinates (possibly), literature references, experimental data, .... All this should be relatively simple for a single person to keep up, but I manage a contract where six people in house and four subcontractors in different states are doing calculations. I can't spend all day doing data entry. I would be very interested in hearing about any experiences that you may have on this subject. What do other companies or research groups use to keep track of all data generated? For us, the database should be Windows NT based, able to import ChemWindows structures, searchable by structure, flexible/expandable, and easy to manage. What commercial software would you recommend or have experience using? Please respond directly to me and I will summarize. Thanks, Chuck -- Charles W. Ulmer, II, Ph.D. | voice: (814) 262-9091 The DASGroup, Inc. | fax: (814) 262-9337 P.O. Box 5428 | email: culmer@ctcnet.net Johnstown, PA 15904-5428 | Contract R&D specialists in computational chemistry, process modeling, synthesis and design of new compounds for organic, bioorganic, polymer and biotechnology.