From dufner@ws01.pc.chemie.th-darmstadt.de Wed Mar 24 15:11:32 1993 Date: Wed, 24 Mar 93 14:11:32 +0100 From: dufner@ws01.pc.chemie.th-darmstadt.de (Hagen Dufner) Message-Id: <9303241311.AA15357@ws01.pc.chemie.th-darmstadt.de> To: chemistry@ccl.net Subject: efg in g92 Hi netters, could it be that there is a bug in the EFG-routine (electric field gradient) of G92. I was not able to reproduce the same XX-, YY- and ZZ-components of EFG which I have got with G90. Some values are out of format (***********). All other electrostatic properties are correct. Any help is appreciated. So long Hagen +---------------------------------------+-----------------------------------+ | Hagen Dufner | TH Darmstadt, PC I | | | Petersenstr 20 | | Ab initio calculations on Zeolites | 6100 Darmstadt, Germany | | | Phone: (+int) 6151 162798 | | | Fax: (+int) 6151 164298 | +---------------------------------------+-----------------------------------+ | Network : | +---------------------------------------------------------------------------+ From cramer@staff.tc.umn.edu Wed Mar 24 05:02:17 1993 Message-Id: <0012bb0941a001628@staff.tc.umn.edu> From: "Christopher J Cramer-1" Subject: Comp. Chem. Course Materials To: chemistry@ccl.net Date: Wed, 24 Mar 93 11:02:17 CST Colleagues, Given the increased interest in computational chemistry courses taught at the undergraduate and graduate levels, I have provided the computational chemistry archive at the Ohio State Supercomputer Center with an ASCII ftp file containing the majority of the materials used in the teaching of Chemistry 8003 here at the University of Minnesota. All chemistry graduate students are required to take at least two of three core courses during their first two years, and Chemistry 8003 is one of these. This core program is new. Thus, this was the first time 8003 was taught. In this posting, I include only the general description (2nd below). The ftp file is roughly twenty pages long (Microsoft Word single spaced text only file). Jan has kindly provided me the foolproof instructions for getting this by either ftp or e-mail (1st below). If you access these materials, we would be VERY grateful to receive your comments. Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 cramer@staff.tc.umn.edu (612) 624-0859 ---------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] You can obtain the materials (over 40kBytes file) via ftp or by e-mail: How to get it using FTP: ======================== ftp www.ccl.net (or ftp 128.146.36.48) Login: anonymous Password: Your_email_address ftp> cd pub/chemistry/comp-chem-courseware ftp> ascii ftp> get chem8003.txt ftp> quit How to get it using e-mail: =========================== Send the following message (exactly as written): send comp-chem-courseware/chem8003.txt from chemistry to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET and the message containig the materials will be forwarded automatically to your electronic mailbox. ---------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Chemistry 8003 was a one quarter, four credit course. It met 30 times in ten weeks for one hour each class. The classroom included a Mac IIsi on the ethernet hooked to a large-screen projector for demos. The course was taught for the first time in the Winter Quarter of 1992. Attached are the course syllabus, outline, problem sets, handouts, and the final exam and final assigned paper. Literature articles were used heavily for discussion; the references are included in the course outline. The attached materials are not copyrighted, and we encourage their use by any organization or individual so inclined. Certain handouts did not lend themselves to ASCII reproduction, and are not included. The 39 students (and roughly 15 auditors) had access 12 hours per day to a microcomputer lab. The software used in the course included PCModel, running on IBM 386 clones and Macintosh IIci's (we preferred the latter), AMSOL v.3.0.1 and Gaussian92. The latter two program suites were run on an IBM RS/6000 model 560. Communication with the workstation used NCSA Telnet v.2.5 for Macintosh. Students also had access to Microsoft Word 5.0, ChemDraw 3.0 and Chem3D 3.1 all running on Macs. All software was obtained under the appropriate license agreements except AMSOL and NCSA Telnet, which are currently public domain. Problem sets were completed by groups of two, the final exam and critical analysis paper were individual projects. Some overall impressions were: 1) our syllabus was a bit ambitious given the time constraints -- we cut a few things down, although we still tried to cover all topics. 2) We converted about 5-10% of the class to computational chemistry, inspired another 25-30% to start using some modeling software in their experimental research, left another 50% with a demonstrably larger (and perhaps even appreciated) understanding of computational chemistry, and the remainder left with the same prejudices against theory with which they came in. 3) As a rule, physical chemists thought there wasn't enough theory, organic chemists thought there was far, far too much theory, inorganic chemists felt slighted that so few techniques existed to treat metals effectively , and biological chemists wondered who cared about small molecules anyway. 4) More workstation power would have been nice. 5) As far as the course text(s), Clark is very out of date at this point with regard to ab initio HF theory, fairly out of date with regard to semiempirical MO theory, but still quite reasonable for molecular mechanics and technical issues like Z-matrices, etc. Hehre, Radom, Pople and Schleyer was placed on reserve for the class, but deemed a bit too expensive and technical to be a required textbook. The same was true for the Reviews in Computational Chemistry series edited by Boyd and Lipkowitz. -- With the exception of the conversion to comp. chem. rate (which we never expected to be so high!), all of these things were about what we expected, and we were pleased with the initial offering of the course. Obviously, we hope to improve on this in future years. Christopher J. Cramer Steven R. Kass From dobado@ugr.es Wed Mar 24 19:08:36 1993 Date: Wed, 24 Mar 1993 19:08:36 UTC+0200 From: Jose Antonio Dobado Subject: export to CSD FDAT file To: CHEMISTRY@ccl.net (confirm) Message-Id: <33*/S=dobado/O=ugr/PRMD=iris/ADMD=mensatex/C=es/@MHS> Hi Netters, I am looking for a program to export files from SYBYL or MOPAC or PCMODEL ..., to Cambridge Structural Database FDAT file format. Please let me know at the address: E-mail dobado@ugr.es Thanks in advance Ph. D. J.A. Dobado From markm@portal.vpharm.com Wed Mar 24 10:46:47 1993 From: markm@portal.vpharm.com (Mark Murcko) Message-Id: <9303242046.AA10728@portal.vpharm.com> Subject: PROMETHEUS Modeling software To: chemistry@ccl.net Date: Wed, 24 Mar 93 15:46:47 EST Hey gang. I've heard about a modeling package called PROMETHEUS, supposedly developed at a drug company called Proteus in the U.K. Does anyone know anything about this software, or does anyone know how I might get more information about this? (Lest anyone accuse me of laziness, I might add that I've already done some literature searching and have come up empty.) Thanks. From dan@omega.chem.yale.edu Wed Mar 24 11:20:46 1993 From: Dan Severance Message-Id: <9303242120.AA14371@omega.chem.yale.edu> Subject: Calculating higher order moments from potential functions To: chemistry@ccl.net Date: Wed, 24 Mar 93 16:20:46 EST Organization: Laboratory for Computational Chemistry Hi, Before I go reinventing the wheel, does anyone out there have a program or subroutine to compute the quadrapole moment of a molecule from standard point charge potential functions. Thanks in advance, Dan dan@omega.chem.yale.edu ( long .sigs must die! :-) )