From chemistry-request@server.ccl.net Mon Jan 10 04:31:34 2000 Received: from cfalfa.chfi.unipd.it (cfalfa.chfi.unipd.it [147.162.53.5]) by server.ccl.net (8.8.7/8.8.7) with SMTP id EAA17667 for ; Mon, 10 Jan 2000 04:31:34 -0500 Received: by cfalfa.chfi.unipd.it; (5.65v3.2/1.1.8.2/02Nov95-0925AM) id AA03401; Mon, 10 Jan 2000 09:38:58 GMT Date: Mon, 10 Jan 2000 09:38:58 +0000 (GMT) From: Stephen Todd To: chemistry@server.ccl.net Subject: stories etc In-Reply-To: <20000109172239.A8881@geneseo.ks.uiuc.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, I am currently beginning to write some training materials for a computational chemistry course and I want to "liven" them up a little. Therefore, I was wondering if anyone knew of a good source of stories, anecdotes or historical notes that I can drop into my presentations to give them a real life touch. These can either be in books or preferably on the web. Cheers for your help. Steve Email: S.Todd@chfi.unipd.it Snailmail: Dr Stephen Todd c/o Gruppo di Chimica Teorica Dipartimento di Chimica Fisica Universita' degli Studi di Padova Via Loredan 2 I-35131 Padova Italy From chemistry-request@ccl.edu Mon Jan 10 08:55:49 2000 -0500 Return-Path: Message-ID: <002901bf5b72$d5491880$6a1412ac@cameron.lav.ca.bic> Reply-To: "Dr. Dale Cameron" From: "Dale Cameron" To: chemistry@ccl.net Subject: 00.07.31 4th Canadian Computational Chemistry Conference Date: Mon, 10 Jan 2000 08:58:55 -0500 We are preparing for the new millennium by organizing the 4th Canadian Computational Chemistry Conference (CCCC 4- 2000) in Lennoxville, Quebec, on the campus of one of the oldest liberal arts universities in Canada, in an area called the Eastern Townships, at the foot of the Appalachian mountains. The conference format will be in the "Gordon conference" style. The conference will take place from July 31st, 2000 to August 3rd, 2000. Canadian computational science has been active this year on the national scene through the creation of new computational consortia: including C3.ca, Canadian Computational Collaboratory, RQCHP, R=E9seau Qu=E9b=E9cois de Calcul de Haute Performance and others. Major grants were received from the Canada Foundation for Innovation (CFI) to upgrade high performance computational facilities across the country. Computational chemistry was identified as one of the most important growth areas. CCCC4 is a continuation and showcase of the excellence of computational chemistry in Canada. We have put together a program covering major new directions in research and applications of the computational discipline, with special emphasis on interfacing the "developers and users" of high performance computing. The goal is to highlight the impact of this discipline in academia, industry and society. For this purpose we have prepared a program of speakers actively involved in developing new methods and applications of high performance computing in chemistry. Additional information can be found by monitoring our web site: www.sims.nrc.ca/sims/c4_e.html Session Topics: 1.. Advances in Quantum Chemistry Methodology 2.. Advances in Classical-Quantum Dynamics 3.. Advances in Force Fields 4.. Electron-Proton Transfer Problems 5.. Materials Modeling 6.. Solvation Problems 7.. Free Energy of Binding-Scoring Functions 8.. Cheminformatics 9.. New Types of Computers 10.. QM/MM Methods Registration fee is $300 and Students $100. (Includes banquet) Room and board at Bishop's university residences will be $60/day. Information: Lise Hughes 100 Sussex Drive Ottawa, Ontario K1A 0R6 (613) 990-0970 (613) 954-5242 FAX lise.hughes@nrc.ca ----------------------------------------------------------- Dale R. Cameron, Ph.D. Senior Research Scientist, Chemistry Bio-M=E9ga Research Division Boehringer Ingelheim (Canada) Ltd. 2100 Rue Cunard Laval, QC, Canada, H7S 2G5 (450) 682-4640 (450) 682-8434 (fax) dcameron@lav.boehringer-ingelheim.com ----------------------------------------------------------- From chemistry-request@server.ccl.net Mon Jan 10 11:08:46 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA20080 for ; Mon, 10 Jan 2000 11:08:45 -0500 Received: from el1 ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with SMTP id <01JKJCT7OLO2000F6V@trentu.ca> for chemistry@ccl.net; Mon, 10 Jan 2000 11:07:04 EST Date: Mon, 10 Jan 2000 11:10:40 -0500 From: Errol Lewars Subject: SUMMARY HIGHER-ORDER SADDLE POINTS To: chemistry@ccl.net Message-id: <387A0480.7618@trentu.ca> Organization: Trent University MIME-version: 1.0 X-Mailer: Mozilla 3.01Gold (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit 2000 Jan 10 Here is the summary of the replies [#1--#5] to my question on higher-order saddle points (hilltops). Thanks very much to all who wrote. QUESTION ------- Subject: CCL:HIGHER-ORDER SADDLE POINTS Date: Sun, 02 Jan 2000 14:41:31 -0500 From: Errol Lewars Organization: Trent University To: chemistry@ccl.net 2000 Jan 02 Happy New Year! Hello, We know that a 1st-order saddle point (a transition state, with 1 imaginary frequency) connects two zero-order stationary points (two minima, each with 0 imag freqs). Question: (1) What does an nth-order saddle point connect? Does it always join 2n stationary points, each of order (n-1)? (2) Understandably, chemists concentrate overwhelmingly on minima and transition states. But has anyone ever shown much interest in higher-order saddle points? Thanks E. Lewars =========== #1 Subject: Re: CCL:HIGHER-ORDER SADDLE POINTS Date: Mon, 03 Jan 2000 11:05:18 +0100 (MET) From: Christoph.van.Wuellen@ruhr-uni-bochum.de To: elewars@trentu.ca (Errol Lewars) There is little interest in higher order saddle points since the minimum energy path (between two structures) simply does not come along there. ---------------------------+------------------------------------------------ Christoph van Wullen | Fon (University): +49 234 32 26485 Theoretical Chemistry | Fax (University): +49 234 32 14109 Ruhr-Universitaet | Fon/Fax (private): +49 234 33 22 75 D-44780 Bochum, Germany | eMail: Christoph.van.Wuellen@Ruhr-Uni-Bochum.de ---------------------------+------------------------------------------------ ======= #2 Subject: Re: CCL:HIGHER-ORDER SADDLE POINTS Date: Mon, 03 Jan 2000 09:24:16 -0500 (EST) From: FREDVC@esvax.email.dupont.com To: elewars@trentu.ca The following paper may be of interest to you: "[18]Annulene: Extrema on the HF/6-31G Potential Energy Surface and Evidience for a D6h Structure form COrrelate Wavefunctions" by F. A. Van-Catledge & D. A. DIxon It is published in the volume: "Henry C. McBay: A Chemical Festschrift", W. M. Jackson & B. J. Evans, eds., MIT Press, Cambridge MA, 1994 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ FREDERIC A. VAN-CATLEDGE, Sr. Research Associate Scientific Computing Division Central Research & Development The DuPont Company P. O. Box 80320 Wilmington DE 19880-0320 VOX: (302) 695-1187 or (302) 529-2076 FAX: (302) 695-9658 Internet: fredvc@esvax-mail.es.dupont.com +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ========== #3 Subject: Re: CCL:HIGHER-ORDER SADDLE POINTS Date: Mon, 03 Jan 2000 10:41:57 -0800 (PST) From: George Vacek To: elewars@trentu.ca (Errol Lewars) %% (2) Understandably, chemists concentrate overwhelmingly on minima and %% transition states. But has anyone ever shown much interest in %% higher-order saddle points? Check out the following two theoretical papers and the Zeeman papers referenced therein. ``The Anomalous Behavior of the Zeeman Anticrossing Spectra of A 1Au Acetylene: Theoretical Considerations,'' G. Vacek, C. D. Sherrill, Y. Yamaguchi and H. F. Schaefer, J. Chem. Phys. 104, 1774-8 (1996). ``The A 1Au State and the T2 Potential Surface of Acetylene: Implications for Triplet Perturbations in the Flourescence Spectra of the A State,'' C. D. Sherrill, G. Vacek, Y. Yamaguchi, H. F. Schaefer, J. F. Stanton and J. Gauss, J. Chem. Phys. 104, 8507-15 (1996). Regards, George =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= George Vacek + Schrodinger, Inc. (503) 299-1150 + 1500 SW First, Suite 1180 vacek@schrodinger.com + Portland, OR 97201 http://www.schrodinger.com/~vacek/ As the critic gained ascendancy in theatre and concert, the journalist in the schoolroom, and the newspaper in society, art degenerated into the lowest kind of amusement and esthetic criticism into the cement of a social group that was vain, distracted, egotistic, and totally unoriginal -- Friedrich Nietzsche "The Birth of Tragedy" 1872 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= ======== #4 Subject: Date: Mon, 03 Jan 2000 13:13:38 -0500 (EST) From: liang@wavefun.com To: elewars@trentu.ca Date: Mon, 3 Jan 2000 10:18:34 -0800 Message-Id: <10001031018.ZM19142@wavefun.com > In-Reply-To: Errol Lewars "CCL:HIGHER-ORDER SADDLE POINTS" (Jan 2, 2:41pm) References: <386FA9EB.489A@trentu.ca> Reply-To: liang@wavefun.com X-Mailer: Z-Mail-SGI (3.2S.3 08feb96 MediaMail) To: Errol Lewars Subject: Re: CCL:HIGHER-ORDER SADDLE POINTS Cc: liang@wavefun.com If I didn't understand wrong, an n-order saddle point means there are n (orthogonal) curves passing over this point with negative curvature (and all others positive). This is a location where more than one type of decomposition can occur. That is, either A->B+C, or B'+C', or B''+C'', etc. Happy New Year, Liang Wavefunction, Inc. ========= #5 Subject: Re: CCL:HIGHER-ORDER SADDLE POINTS Date: Mon, 03 Jan 2000 06:57:53 +0530 From: "Prof. S. R. Gadre Faculty member" To: chemistry@ccl.net, elewars@trentu.ca Dear Dr. Lewars : May I request you to kindly summarize the answers to the interesting question posed by you recently? Thanks and wishes for a happy 2000!..........Shridhar Gadree ====================== ======================== From chemistry-request@server.ccl.net Mon Jan 10 14:04:07 2000 Received: from dedalus.lcc.ufmg.br (dedalus.lcc.ufmg.br [150.164.65.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA21425 for ; Mon, 10 Jan 2000 14:04:05 -0500 Received: from localhost (rkrocha@localhost) by dedalus.lcc.ufmg.br (8.9.3/8.9.3) with SMTP id RAA43370 for ; Mon, 10 Jan 2000 17:02:14 -0200 Date: Mon, 10 Jan 2000 17:02:14 -0200 (BDB) From: ramon kleber da rocha To: Computational Chemistry Mailing List Subject: Molecular Modeling Exercises Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CCLers, I am looking for some exercises applying molecular mechanics to solve organic chemistry and biochemistry problems in order to prepare a short course. It should use the most popular tools like minimizations, molecular dynamics and Monte Carlo simulations, and if possible present comparisons between calculated and experimental results. I'll be thankfull for any help. ________________________________________________________________________________ Ramon Kleber da Rocha, MSc. VOICE +55-31-499-5765 e-mail rkrocha@dedalus.lcc.ufmg.br FAX +55-31-499-5700 Laboratorio de QSAR e Modelagem Molecular Nucleo de Estudos em Quimica Medicinal - NEQUIM - http://www.qui.ufmg.br/~nequim Departamento de Quimica - Instituto de Ciencias Exatas Universidade Federal de Minas Gerais Av. Presidente Antonio Carlos, 6627 Campus Pampulha CEP 31-270-901 - Belo Horizonte - Minas Gerais - Brasil --- The World is my Fatherland, Science is my Religion, Christiaan Huygens 1629-1695 ________________________________________________________________________________ From chemistry-request@server.ccl.net Mon Jan 10 15:46:24 2000 Received: from email.nist.gov (email.nist.gov [129.6.2.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA21914 for ; Mon, 10 Jan 2000 15:46:23 -0500 Received: from silyl (silyl.nist.gov [129.6.194.163]) by email.nist.gov (8.9.3/8.9.3) with SMTP id PAA16903 for ; Mon, 10 Jan 2000 15:45:22 -0500 (EST) Message-Id: <3.0.5.32.20000110154350.009a96b0@mailserver.nist.gov> X-Sender: rdj3@mailserver.nist.gov X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.5 (32) Date: Mon, 10 Jan 2000 15:43:50 -0500 To: chemistry@ccl.net From: Russ Johnson Subject: Comp. Chem Problems List Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" The computational chemistry group (http://www.nist.gov/compchem/) at NIST is developing several web databases to aid in the use of computational chemistry methods. The Sicklist database is a listing of problems that arise from using a particular computational method with a particular molecule. It is intended to serve as a guide to prevent people from wasting resources struggling with known problems and to offer solutions to work around molecules with computational problems. The types of problems in the Sicklist database include wrong geometries, unreasonable vibrational frequencies, and bad energetics. We are not interested in code dependent problems. Species can be added to the database by anyone over the web. Comments on species present in the database can be added using the full listing page. The database is accessible at: http://srdata.nist.gov/sicklist/ From chemistry-request@server.ccl.net Mon Jan 10 19:25:47 2000 Received: from gate-sl1.mdli.com (ns2.mdli.com [208.200.221.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA23251 for ; Mon, 10 Jan 2000 19:25:46 -0500 Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id QAA04821 for ; Mon, 10 Jan 2000 16:24:01 -0800 (PST) Received: from puffin.mdli.com(191.254.19.10) by gate-sl1.mdli.com via smap (V2.1) id xma004819; Mon, 10 Jan 00 16:23:58 -0800 Received: from shepherd.mdli.com by puffin.mdli.com (8.8.5/BCH1.0) id QAA26764; Mon, 10 Jan 2000 16:23:58 -0800 (PST) Received: from mdli.com (ostrich.mdli.com [191.254.14.135]) by shepherd.mdli.com with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2650.21) id ZFR7A578; Mon, 10 Jan 2000 16:23:57 -0800 Sender: lchen@mdli.com Message-ID: <387A781C.E934D915@mdli.com> Date: Mon, 10 Jan 2000 16:23:56 -0800 From: Lingran Chen Organization: MDL Information Systems, Inc. X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX 6.5 IP22) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Which four companies are derivatives from Prof. Pople's group? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers: In the interview article "Simulating Chemistry: Q&A with John Pople" at http://www.rdmag.com/features/0699rd/06pople.htm Prof. Pople mentioned that "As a matter of fact, four such companies are derivatives from my research group." Do you know the names of those four companies? Gaussian, Inc. Schrodinger, Inc. (seems not?) Wavefunction, Inc. ?? SemiChem, Inc. (seems not?) Thanks in advance. -Lingran ********************************************************** Lingran Chen, Ph.D. Senior Scientific Programmer MDL Information Systems, Inc. Phone: (510) 895-1313, Ext. 1305 FAX: (510) 614-3616 Email: LCHEN@MDLI.COM **********************************************************