From 100012.1163@compuserve.com Thu Apr 25 01:21:58 1993 Date: 25 Apr 93 05:21:58 EDT From: "100012.1163@compuserve.com Rainer Stumpe" <100012.1163@compuserve.com> To: Subject: Re: Visualization of MO's... Message-Id: <930425092158_100012.1163_BHB36-1@CompuServe.COM> To: >internet:CHEMISTRY@ccl.net Dear Dr. Schuetz, There is a program that certainly meets with your expectations, but it is not in the public domain: MOBY. MOBY is a commercial program. And I do not dare promoting it via INTERNET. There is an etiquette. MOBY is available from Springer-Verlag. We offer a step discount for multiple orders and there is a *Student Edition* available. Please write, phone or send a message *including your full mailing address* to: In North America: Springer-Verlag New York Electronic Media Services c/o Ms. Raye Hazan 175, Fifth Avenue New York, NY 10010 USA Phone: (212) 460-1653 Fax: (212) 473-6272 InterNet: Hazan@SPINT.CompuServe.com elsewhere: Springer-Verlag Corporate Development c/o Dr. U. Hebgen TiergartenStr. 17 D(W)-6900 Heidelberg Germany Phone: +49-(0)6221-487 406 Fax: +49-(0)6221-487 288 InterNet:Griepke@SPINT.CompuServe.com USING MOBY WITH OTHER PROGRAMS Version 1.5 of MOBY can be used as a "front end" to draw structures for input into other programs, such as MOPAC. MOBY can output a structure that can be used directly in MOPAC. This file format, called a Z-matrix, can be used by many molecular modeling and quantum mechanics programs. MOBY will also save structures in the form of molfiles for use in the MACCS-II data base. Molefiles contain the structure in the form of cartesian coordinates and can be used by many other programs. MOBY will also read MOPAC output files, either from MOPAC or from the many other programs which write MOPAC output files. All you have to know to use a MOPAC file with MOBY is that the first three lines of the file are reserved for information about the MOPAC calculation (keywords) and the name of the molecule. When you read a MOPAC file into MOBY, MOBY prompts you for the number (3) of lines to be skipped. Therefore, MOBY can be used to visualize structures resulting from the MOPAC calculation directly. A software routine QC4MOBY is available to MOBY users to extract geometry, IR- and UV spectra and molecular orbital data from files generated with the Quantum Chemistry programs MOPAC 6.0, SCAMP 4.2 or GAUSSIAN 82/90. The converted files can be read by MOBY version 1.5. MOBY VIA ANONYMOUS FTP The demonstration version of MOBY, version 1.5 may be obtained via anonymous FTP from benny.bsc.mass.edu (or 134.241.41.5). If you have access to a computer on the Internet which supports FTP (file transfer protocol), log on to the computer and use the following sequence of commands (use lower case throughout): ftp benny-bsc.mass.edu anonymous your-email-address cd pub cd moby binary get mobyread.me get mobydemo.exe get manualps.exe quit At this point you will have the binary version of the files in your directory on the computer that is connected to the Internet. Your local information Services folk can advise you on the best way to transfer these files to your microcomputer. MOBY version 1.5 runs best on a 486 or 386. The 386 will require a math coprocessor. If you have a problem with the local file transfer, it will probably be that the files are not being transferred as binary files. MOBYDEMO.EXE is also available through e-mail from SVSERV@DHDSPRI6.BITNET. To receive it send the command GET /CHEMISTRY/MOBYDEMO.EXE in the body of a message. mobydemo.exe is a self-extracting archive file that contains the demo version. manualps.exe is a self-extracting file that contains a postscript version of the demo manual. Make a directory called MOBY and copy the files to it. Theo run the files and they will self-extract. If you have Problems with the ftp process, you can email to CHIPMAN@TOPCAT.bsc.mass.edu; for problems with the e-mail service, write to me. Yours Sincerely Dr. Rainer Stumpe Chemistry Editorial Springer-Verlag Tiergartenstr. 17 D(W)-6900 Heidelberg Phone: +49-(0)6221-48 73 10 Fax: +49-(0)6221-41 39 82 INTERNET:stumpe@spint.compuserve.com From EWING@JCVAXA.JCU.EDU Sun Apr 25 14:41:00 1993 Date: Sun, 25 Apr 1993 19:41 EST From: "DAVID W. EWING (216) 397-4742" Subject: Symposium honoring Prof. Gilles Klopman, 1993 Morley Medalist To: chemistry@ccl.net Message-Id: <01GXFUI69YTO8Y5SP4@jcvaxa> 1993 Morley Medal Symposium Honoring Professor Gilles Klopman, 1993 Morley Medalist The Morley Medal is given annually by the Cleveland Section ACS to a chemist for outstanding contributions to chemistry while residing in an area within a 250 mile radius of Cleveland. A bronze medal and $1000 are presented at the section's May meeting. This year we are pleased to announce that the awardee is Professor Gilles Klopman of Case Western Reserve University. The following is the program that will be given in his honor at John Carroll University in Cleveland on May 19. Please note that while attendance at the symposium is open to all, reservations for dinner (which includes the social hour) are required. For directions or more information contact Dave Ewing at ewing@jcvaxa.jcu.edu. A sponsor of this event is Technical Software, Inc., which distributes, among other products, HyperChem. Wednesday, May 19, 1993 John Carroll University, Room 256 Science Center 1:25 Welcoming Remarks Prof. David Ewing, Chairman, Cleveland Section ACS Prof. Herbert Rosenkranz, Symposium Chairman, Department of Environmental and Occupational Health, University of Pittsburgh 1:30 "Predicting the Crystal Structure of Organic Molecular Materials" Dr. Anne Chalka, Lubrizol Corporation 2:30 "Proton Affinities of NH3, H2O and HF: A Quest for the Basis Set Limit" Prof. Janet DelBene, Department of Chemistry, Youngstown State University 3:30 BREAK 3:45 "Construction of 3D QSARs for Antitumor DNA Intercalators" Prof. Anton Hopfinger, Department of Pharmacy, University of Illinois at Chicago 4:45 MORLEY MEDAL ADDRESS "Structure and Bioactivity of Chemicals" Prof. Gilles Klopman, 1993 Morley Medalist Department of Chemistry, Case Western Reserve University 6:00 Social Hour, Faculty Lounge, Administration Building Featuring displays by Technical Software, Inc. 7:00 Dinner, Faculty Dining Room, Student Activities Center ----> For reservations call 397-4241 by noon Mon., May 17 $18.00 (Students $8.00) 8:00 Presentation of the Morley Medal 8:15 "The Belgianization of a Chemistry Department" Prof. Irvin Krieger, Department of Chemistry, Case Western Reserve University