From chm6@midway.uchicago.edu Sun Nov 15 18:32:51 1992 Date: Mon, 16 Nov 92 00:32:51 CST From: "charles martin" Message-Id: <9211160632.AA05369@midway.uchicago.edu> To: CHEMISTRY@ccl.net Subject: deficiencies in semi-empirical methods Hello netters, I am hoping that some of you can help me out. I am trying to find specific references describing in detail deficiencies in semi-empirical methods as well as attempts and/or successful improvements. Here is a list of topics which I am trying to find out about: 1) The use of different parameterization schemes for specific molecules or classes of molecules to treat different properties (e.g. excitation energies, ionization potentials, heats of atomization/formation, etc.) 2) Specific examples of calculations demonstrating where semi-empirical methods fail but ab initio methods succeed (and vice versa). 3) Ab Initio calculations of semi-empirical parameters. (and/or) Models which explicitly describe how correlation contributions enter into the semi-empirical parameters. 4) Inclusion of Rydberg orbitals, d orbitals, etc. into semi-empirical valence spaces. I realize that there are a lot of works which describe new and improved methods (I would be very happy to read any of these sent my way). What I am particular looking for, again, however, are documented examples detailing the deficiencies of semi-empirical methods. I will summarize the information I receive and provide it via email to any interested parties. Thank you very much in advance:) Charles H. Martin The University of Chicago Department of Chemistry and the James Franck Institute chm6@quads.uchicago.edu From cabku01@mailserv.zdv.uni-tuebingen.de Mon Nov 16 03:29:33 1992 From: cabku01@mailserv.zdv.uni-tuebingen.de (Hartwig Kuehbauch) Message-Id: <9211160809.AA22357@mailserv.zdv.uni-tuebingen.de> Subject: 2nd CFV and VOTE ACK: sci.chem.organomet To: chemistry@ccl.net (CHEMISTRY-LISTE) Date: Mon, 16 Nov 92 9:09:16 MET From news.announce.newgroups Mon Nov 16 08:39:30 1992 From: cabku01@mailserv.zdv.uni-tuebingen.de (Hartwig Kuehbauch) Subject: 2nd CFV and VOTE ACK: sci.chem.organomet Organization: uni-tuebingen.de Date: Fri, 13 Nov 1992 12:59:40 GMT Message-ID: Dear netters! This is the SECOND CALL FOR VOTES for : "sci.chem.organomet" The proposed newsgroup would support all kind of discussion related to organometallic chemistry. The voting period will be from 2-NOV-1992 to 2-DEC-1992. Only votes received during this period will be counted. VOTING INSTRUCTIONS: -------------------- To vote for or against this newsgroup, you must send an e-mail-message to cabku01@mailserv.zdv.uni-tuebingen.de Posted votes will not be counted. Your vote has to be clear. Something like: I vote for sci.chem.organomet I vote against sci.chem.organomet sci.chem.organomet yes sci.chem.organomet no will do it. ABOUT THE PROPOSED NEWSGROUP: ----------------------------- The newsgroup sci.chem.organomet would be unmoderated. The main purpose of this newsgroup would be to give organometallic chemists all over the world the chance to communicate with each other about everything related to organometallic chemistry. That means no chatter about irrelevant (to a scientist doing research in organometallic chemistry) things i.e. "smoke-bombs", or questions like "what happens if I mix Domestos with HCl", but serious discussion with people of the same interest. Everything that has to do with organometallic chemistry in a wide range would be welcome. That would also include analytical methods like NMR, IR and so on, computational problems, or things like postdoc positions. This newsgroup would be one more source of information for the researcher --- and possibly one of the best. Thank you for reading. Hartwig Kuehbauch Votes received so far (ca. 10-11-1992) ====================================== Toshi Takeuchi dnewcomb@whale.st.usm.edu (Donald R. Newcomb) David Knapp kby@alumni.cco.caltech.edu (Kimo B. Yap) matwood@peruvian.cs.utah.edu (Mark Atwood) A. Bailey Brian Connell "LEONORE A. FINDSEN" MTP@OREGON.UOREGON.EDU "CHEESECAKE :)" mcmanus@wpi.WPI.EDU (Pat McManus) ng4@husc.harvard.edu jqdoumen%vub.ac.be@rusvm1.rus.uni-stuttgart.de (Doumen Jan) Galen Gawboy Moris Eisen Olivier PLAUT heniff michael j jr ENW2049@ZEUS.TAMU.EDU cabfi01@mailserv.zdv.uni-tuebingen.de (Paul Fisahn) hrothfuss mtachiba@rkna50.riken.go.jp (Masahiko Tachibana) KP Sudlow hpv@ulrik.uio.no cabsc01@mailserv.zdv.uni-tuebingen.de (Tilman Schlenker) Frits Daalmans FARAJ@DUKE.zdv.uni-tuebingen.de stewart@mol.ucns.uga.edu (David Stewart) jas@medinah.atc.ucarb.com "P.C. Yates" wrinn@iris104.biosym.com (Michael Wrinn) cabha01@mailserv.zdv.uni-tuebingen.de (Cornelius Haase) Thompson Doman Michael Knee jwa@iris119.biosym.com (Jan W. Andzelm ) FARAZDEL@NYCVMIC1.VNET.IBM.COM "CUNDARI THOMAS R" hogue@mosquito.den.mmc.com (Pat Hogue 1-2183) milan@helix.nih.gov (Milan Hodoscek) Erik P. Lessmann Kimberly S. Bradley TEEN YAM CHIN BRIGGS@KITTEN.CHEM.UH.EDU (Jim Briggs, Ph.D., U of Houston, Chem. (713)743-3315) Detlef Stoeckigt Waldi Power DLICHTEN@CCIT.ARIZONA.EDU curtis@sagi.wistar.upenn.edu (curtis wahlgren) (Tim Burrow) David Maxwell PABEL@RSC3.anu.edu.au mark@crystal.uwa.edu.au (Mark C Favas) aa327@cleveland.Freenet.Edu (Penny O'Connor) Henryette Roth Martin Braendle cabwa01@mailserv.zdv.uni-tuebingen.de (Qinyan Wang) Bruce Bursten Javier Modrego Harald Lanig Rainer Fuhler 41SEG%npd1.ufpe.br@rusvm1.rus.uni-stuttgart.de straub@marais.math.lsu.edu Steven G. Smith KEICHELE@ac.dal.ca JENS DECKER zxmil08@student.uni-tuebingen.de (Ilmari Krebs) caasg01@convex.zdv.uni-tuebingen.de (Oliver Seeger) AWEINMANN@MZDMZA.ZDV.UNI-MAINZ.DE Brian Teppen 6500keil%UCSBUXA.BITNET@rusvm1.rus.uni-stuttgart.de (Robert N Keil) jcho@NMSU.Edu Bernadette Donovan MBRUCK@XRAY0.CHEM.ARIZONA.EDU (Rock-et Scientist) "100012.1163@compuserve.com (Rainer Stumpe)" <100012.1163@CompuServe.COM> Nigel Allen STCH8002%IRUCCVAX.UCC.IE@rusvm1.rus.uni-stuttgart.de Michael Quinn a4160009@diamond.sara.nl (H. Schenk) zxmja08@student.uni-tuebingen.de (Martin Jaeger) caahf01@convex.zdv.uni-tuebingen.de (M. Hofmann) cabsm01@mailserv.zdv.uni-tuebingen.de (Alexander Schmidt) rick@crick.ssctr.bcm.tmc.edu (Richard H. Miller) Tim Pierce B_DUKE@DARWIN.NTU.EDU.AU (Brian Duke) pseudo!mjn@relay.EU.net (Murray Nesbitt) ornitz@Kodak.COM (Barry Ornitz) Eric Edward Moore James_J_Kowalczyk@cup.portal.com ryan%phmms0.mms.smithkline.com@smithkline.com (Dominic Ryan) Kenneth Seddon " (Konrad Haedener)" chyu@hydrogen.nthu.edu.tw (Chinhui Yu ext 3411) apa@pop.cc.adfa.oz.au "Dr Jeff Hoyle" mhpower@Athena.MIT.EDU Tom Fitzgerald tale@uunet.uu.net (David C Lawrence) emcguire@intellection.com (Ed McGuire) parkesk@rwei00.DNET.roche.com -- ============================================================================= = Hartwig Kuehbauch - University of Tuebingen - Dep. of Inorg. Chemistry II = = (cabku01@mailserv.zdv.uni-tuebingen.de) - Germany - = ============================================================================= From nauss@wrair-emh1.army.mil Fri Nov 16 12:28:00 1992 Message-Id: <199211162230.AA04999@oscsunb.ccl.net> Date: 16 Nov 92 17:28:00 EST From: nauss@wrair-emh1.army.mil Subject: Reading torsion angles from DCD files To: "chemistry" Netters - I have been performing molecular dynamic simulations on peptides and studying the variations of the backbone torsion angles. Thus I would like to read the DCD files, obtain the individual torsion angles, and perform assorted statistical analyses on them. I have tried the IC PRINT command with the output going to a file but that only allows one set of torsions per structure per file. Thus to look at 10,000 structures I need 10,000 files. I would like something a bit more practical. Does anyone have a set of CHARMM commands that would allow me to read the torsion angles from a DCD file and write them to a single managable file? Thanks for considering this problem. Jeff Nauss -------------------------------------------------------------------------------- E-mail address: nauss@wrair-emh1.army.mil Mailing Address: Department of Gastroenterology Division of Medicine Walter Reed Army Institute of Research ATTN: MAJ Jeffrey L. Nauss, Ph.D. Washington, D.C. 20307-5100 Telephone: 202-576-3485 From hogue@mosquito.den.mmc.com Mon Nov 16 08:41:56 1992 Date: Mon, 16 Nov 92 15:41:56 MST From: hogue@mosquito.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9211162241.AA01743@mosquito.den.mmc.com> To: chemistry@ccl.net Subject: Pyridine I need help! I ran pyridine using AM1 with cartesian coordinates and no symmetry. The electron populations and Wiberg indicies look real weird. What to do? Pat Hogue From PEARLMAN@VAX.PHR.UTEXAS.EDU Mon Nov 16 13:54:15 1992 Date: Mon, 16 Nov 1992 19:54:15 -0600 (CST) From: PEARLMAN@VAX.PHR.UTEXAS.EDU Message-Id: <921116195415.c048@VAX.PHR.UTEXAS.EDU> Subject: assistance in contacting Dr. Ikuo Moriguchi To: chemistry@ccl.net Hello -- Could you please provide (1) a FAX #, (2) an e-mail address, or (3) a phone # for Dr. Ikuo Moriguchi (Kitasato University, Tokyo)? If not, sorry for disturbing you. If so, thanks in advance! --- Bob Pearlman (pearlman@vax.phr.utexas.edu)