From JSMCM@jazz.ucc.uno.edu Sun Sep 18 20:58:29 1994 Received: from jazz.ucc.uno.edu for JSMCM@jazz.ucc.uno.edu by www.ccl.net (8.6.9/930601.1506) id UAA01938; Sun, 18 Sep 1994 20:36:36 -0400 Received: from jazz.ucc.uno.edu by jazz.ucc.uno.edu (PMDF #2820 ) id <01HH9P4XEYR88WYPGC@jazz.ucc.uno.edu>; Sun, 18 Sep 1994 19:35:34 CST Date: 18 Sep 1994 19:35:34 -0600 (CST) From: JORGE Subject: Z-Matrix for C60 To: CHEMISTRY@ccl.net Message-id: <01HH9P4XEYRA8WYPGC@jazz.ucc.uno.edu> X-VMS-To: IN%"CHEMISTRY@ccl.net" X-VMS-Cc: JSMCM MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Here is a Z-matrix for C60 that I made some time ago for G92. The problem that my copy of G92 can not handle the Ih symmetry and default to C1 (no symmetry). The exact value of the angle a is 63.43494886 By truncating the value of the angle a to 63.43 you can force G92 to use D5D symmetry Note: you must fix the two angles a and w. you can optimized distances f and d only f is the distance from the center of the C60 to the center of any pentagon d is the distance fron the center of pentagon to any of its Carbons. x1 x2 1 f x3 1 f 2 a x4 1 f 2 a 3 w x5 1 f 2 a 4 w x6 1 f 2 a 5 w x7 1 f 2 a 6 w x8 1 1.0 2 90.0 3 0.0 x9 1 f 8 90.0 2 180.0 x10 1 f 9 a 8 180.0 x11 1 f 9 a 10 w x12 1 f 9 a 11 w x13 1 f 9 a 12 w x14 1 f 9 a 13 w c1a x2 d x1 90.0 x8 0.0 c2a x2 d x1 90.0 c1a 72.0 c3a x2 d x1 90.0 c2a 72.0 c4a x2 d x1 90.0 c3a 72.0 c5a x2 d x1 90.0 c4a 72.0 c1b x3 d x1 90.0 x2 0.0 c2b x3 d x1 90.0 c1b 72.0 c3b x3 d x1 90.0 c2b 72.0 c4b x3 d x1 90.0 c3b 72.0 c5b x3 d x1 90.0 c4b 72.0 c1c x4 d x1 90.0 x2 0.0 c2c x4 d x1 90.0 c1c 72.0 c3c x4 d x1 90.0 c2c 72.0 c4c x4 d x1 90.0 c3c 72.0 c5c x4 d x1 90.0 c4c 72.0 c1d x5 d x1 90.0 x2 0.0 c2d x5 d x1 90.0 c1d 72.0 c3d x5 d x1 90.0 c2d 72.0 c4d x5 d x1 90.0 c3d 72.0 c5d x5 d x1 90.0 c4d 72.0 c1e x6 d x1 90.0 x2 0.0 c2e x6 d x1 90.0 c1e 72.0 c3e x6 d x1 90.0 c2e 72.0 c4e x6 d x1 90.0 c3e 72.0 c5e x6 d x1 90.0 c4e 72.0 c1f x7 d x1 90.0 x2 0.0 c2f x7 d x1 90.0 c1f 72.0 c3f x7 d x1 90.0 c2f 72.0 c4f x7 d x1 90.0 c3f 72.0 c5f x7 d x1 90.0 c4f 72.0 c1g x9 d x1 90.0 x8 180.0 c2g x9 d x1 90.0 c1g 72.0 c3g x9 d x1 90.0 c2g 72.0 c4g x9 d x1 90.0 c3g 72.0 c5g x9 d x1 90.0 c4g 72.0 c1h x10 d x1 90.0 x9 0.0 c2h x10 d x1 90.0 c1h 72.0 c3h x10 d x1 90.0 c2h 72.0 c4h x10 d x1 90.0 c3h 72.0 c5h x10 d x1 90.0 c4h 72.0 c1i x11 d x1 90.0 x9 0.0 c2i x11 d x1 90.0 c1i 72.0 c3i x11 d x1 90.0 c2i 72.0 c4i x11 d x1 90.0 c3i 72.0 c5i x11 d x1 90.0 c4i 72.0 c1j x12 d x1 90.0 x9 0.0 c2j x12 d x1 90.0 c1j 72.0 c3j x12 d x1 90.0 c2j 72.0 c4j x12 d x1 90.0 c3j 72.0 c5j x12 d x1 90.0 c4j 72.0 c1k x13 d x1 90.0 x9 0.0 c2k x13 d x1 90.0 c1k 72.0 c3k x13 d x1 90.0 c2k 72.0 c4k x13 d x1 90.0 c3k 72.0 c5k x13 d x1 90.0 c4k 72.0 c1l x14 d x1 90.0 x9 0.0 c2l x14 d x1 90.0 c1l 72.0 c3l x14 d x1 90.0 c2l 72.0 c4l x14 d x1 90.0 c3l 72.0 c5l x14 d x1 90.0 c4l 72.0 f=3.32182409 d=1.24427177 a=63.43[494886] [truncation will force D5D symm] w=72.0 enjoy Jorge From donna@tc.cornell.edu Mon Sep 19 12:01:48 1994 Received: from theory.tc.cornell.edu for donna@tc.cornell.edu by www.ccl.net (8.6.9/930601.1506) id LAA09498; Mon, 19 Sep 1994 11:00:55 -0400 Received: from [128.253.132.110] ([128.253.132.110]) by theory.tc.cornell.edu (8.6.9/8.6.6) with SMTP id KAA14227; Mon, 19 Sep 1994 10:56:11 -0400 Message-Id: <199409191456.KAA14227@theory.tc.cornell.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 19 Sep 1994 10:54:46 -0500 To: (Recipient list suppressed) From: donna@TC.Cornell.EDU (Donna Smith) Subject: REPOST Symposium, Computation in Biophysical Chemistry ****************************************** CORNELL THEORY CENTER SYMPOSIUM COMPUTATION IN BIOPHYSICAL CHEMISTRY BIOTECHNOLOGY BUILDING, CORNELL UNIVERSITY OCTOBER 25 - 26, 1994 ****************************************** ABSTRACT: The Cornell Theory Center announces the second in its series of symposia featuring research related to its Parallel Processing Resource for Biomedical Scientists. The Computation in Biophysical Chemistry Symposium will feature an international roster of speakers, and include a poster session and video theatre. WHO WE ARE: The Cornell Theory Center is a national high performance computing and communications resource, as well as an interdisciplinary research center located at Cornell University in Ithaca, NY. The National Institutes of Health awarded funding to the Cornell Theory Center in 1992 to create a resource that applies expertise in parallel computation and algorithm development to biomedical applications. AGENDA: Program Moderator - Marcy Rosenkrantz, Cornell Theory Center Tuesday, October 25, 1994, 8:00 a.m. registration and coffee Welcome Malvin H. Kalos Cornell Theory Center 3D Structure/Function Studies of Acetylcholinesterase Joel L. Sussman Weizmann Institute of Science, Israel and Brookhaven National Lab A Computational Perspective on Protein Dynamics in Biological Mechanisms of Signal Decoding and Transduction Harel Weinstein Mount Sinai School of Medicine of the City University of New York Applications of Computational Techniques for Protein Structure Analysis by NMR Spectroscopy and Homology Modeling Gaetano T. Montelione Rutgers University Continuation-based Global Optimization for Molecular Conformation and Protein Folding Zhijun Wu Argonne National Laboratory Reaction Path Studies of Biological Molecules Ron Elber The Hebrew University, Israel and the University of Illinois at Chicago Topic to be announced Jacob Pacansky IBM Corporation Wednesday, October 26, 1994 Theoretical Aspects of Protein Folding Harold A. Scheraga Cornell University Topic to be announced Michael Teter Corning, Inc. A Hierarchical Approach to the Prediction of Protein Structure and Dynamics Jeffrey Skolnick The Scripps Research Institute On the Effect of Long-range Interactions on Protein Structure, Specificity, and Ligand Binding Free Energies Arnold T. Hagler Biosym Technologies, Inc. Adjourn at noon. POSTER SESSION/VIDEO THEATRE: To apply for a poster session and/or video theatre presentation, please send abstract of research to Linda Callahan at cal@tc.cornell.edu by September 23, 1994. HOTEL ACCOMMODATIONS Blocks of rooms have been reserved at the following hotels: Collegetown Motor Lodge 312 College Avenue Ithaca, NY 14850-4624 phone: 607-273-3542 email: reservations@c-town.com rates: $56 - 69 per night Sheraton Inn One Sheraton Drive Triphammer Road and Route 13 Ithaca, NY 14850 phone: 607-257-2000 rate: $65 - 73 per night REGISTRATION: To register, return the form below to donna@tc.cornell.edu Detach here ------------------------------------------------------------------------------- COMPUTATION IN BIOPHYSICAL CHEMISTRY SYMPOSIUM Name: Title: Organization: Address: City/State/Zip/Country: Phone/Fax: Email: Donna Smith Conference Coordinator Cornell Theory Center 422 Eng. and Theory Center Bldg. Ithaca, NY 14853 607-254-8614 (deadline October 14,1994) Donna Smith Conference Coordinator Cornell Theory Center Eng. and Theory Center Bldg. Ithaca, NY 14853 607-254-8614 donna@tc.cornell.edu From savary@sc2a.unige.ch Mon Sep 19 12:58:42 1994 Received: from UNI2B.UNIGE.CH for savary@sc2a.unige.ch by www.ccl.net (8.6.9/930601.1506) id MAA11335; Mon, 19 Sep 1994 12:10:54 -0400 Received: from PCC2333F (129.194.51.63) by uni2b.unige.ch (PMDF V4.3-8 #2502) id <01HHB0I1JAB40046RY@uni2b.unige.ch>; Mon, 19 Sep 1994 18:09:22 WET-DST Date: Mon, 19 Sep 1994 18:09:20 +0100 From: savary@sc2a.unige.ch (Francois Savary) Subject: Correction /new WWW dealing with visualization in chemistry X-Sender: savary@sc2a.unige.ch To: CHEMISTRY@ccl.net Message-id: <01HHB0I22KR60046RY@uni2b.unige.ch> X-Envelope-to: CHEMISTRY@ccl.net MIME-version: 1.0 X-Mailer: Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT Dear CCListers, after having announced the new WWW document of our lab, http://scsg9.unige.ch/eng/toc.html in english http://scsg9.unige.ch/tabmat.html in french quite a lot of people have been logged to see our pages. As I received a few constructive remarks, I have corrected some mistakes and modified a bit the presentation as, i.e., the defaults of Xmosaic for header 5 and 6 are to small. I also did split the document into smaller files to facilitate the transfers. Thank you for taking or having taken a look. Francois Savary ---------------------------------------------------------------------------- Francois Savary University of Geneva Department of Physical Chemistry CHIFI Weber 30 quai Ernest-Ansermet CH-1211 Geneva 4 Lab : 112 Phone : +4122 702 65 32 Fax : +4122 702 65 18 e-mail : savary@sc2a.unige.ch HTML : http://scsg9.unige.ch/tabmat.html (in french) : http://scsg9.unige.ch/eng/toc.html (in english) ---------------------------------------------------------------------------- From RSTOLOW@PEARL.TUFTS.EDU Mon Sep 19 14:58:51 1994 Received: from pearl.tufts.edu for RSTOLOW@PEARL.TUFTS.EDU by www.ccl.net (8.6.9/930601.1506) id OAA15450; Mon, 19 Sep 1994 14:33:39 -0400 From: Received: from PEARL.TUFTS.EDU by PEARL.TUFTS.EDU (PMDF V4.3-10 #4561) id <01HHAS5I1ULCB8JS2O@PEARL.TUFTS.EDU>; Mon, 19 Sep 1994 14:35:24 -0500 (EST) Date: Mon, 19 Sep 1994 14:35:24 -0500 (EST) Subject: Glycerol: IR O-H frequencies To: chemistry@ccl.net Message-id: <01HHAS5I2W9UB8JS2O@PEARL.TUFTS.EDU> X-VMS-To: SMTP%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Greetings, We are looking for results of computations of O-H frequencies for monomeric glycerol, especially ab initio computations for gas-phase glycerol. References to any theoretical or experimental work on this subject would be appreciated. A search of the CCL archives yielded nothing on this topic. Bob Bob Stolow Department of Chemistry Tufts University Medford, MA 02155 USA e-mail: rstolow@pearl.tufts.edu From gotwals@mcnc.org Mon Sep 19 15:01:24 1994 Received: from robin.mcnc.org.mcnc.org for gotwals@mcnc.org by www.ccl.net (8.6.9/930601.1506) id OAA14930; Mon, 19 Sep 1994 14:22:56 -0400 Received: from [128.109.178.39] by robin.mcnc.org.mcnc.org (8.6.9/MCNC/8-10-92) id OAA21715; Mon, 19 Sep 1994 14:22:44 -0400 for Message-Id: <199409191822.OAA21715@robin.mcnc.org.mcnc.org> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 19 Sep 1994 14:24:39 +0500 To: chemistry@ccl.net From: gotwals@mcnc.org (Bob Gotwals) Subject: CompChem in High Schools Friends, Several years ago I posted a note asking for the opinions of practicing computational chemists as to what topics and tools are appropriate for use in high schools. The goal, as I see it, is to help young students understand the use and role of computational science as applied to chemistry. The gist of the responses previously was more of a discussion of quantum mechanics or not, classical physics or not..... I received MANY responses, with all points of view expressed. I'd like to re-open the discussion as to what is or is not appropriate in introducing high school kids to computational chemistry. We can provide our students will access to the full range of platforms and software packages, so I would hope the discussion would NOT be limited to PC-level tools and techniques. I'll summarize and post responses to the group, if anything interesting emerges. Robert R. Gotwals, Jr. Education Specialist MCNC / North Carolina Supercomputing Center 3021 Cornwallis Road Research Triangle Park North Carolina, 27709 gotwals@mcnc.org (919) 248-9221 (919) 248-1101 FAX From javito@netcom.com Mon Sep 19 19:58:46 1994 Received: from netcom13.netcom.com for javito@netcom.com by www.ccl.net (8.6.9/930601.1506) id TAA21542; Mon, 19 Sep 1994 19:00:18 -0400 Received: by netcom13.netcom.com (8.6.9/Netcom) id PAA17204; Mon, 19 Sep 1994 15:58:17 -0700 From: javito@netcom.com (James Vito) Message-Id: <199409192258.PAA17204@netcom13.netcom.com> Subject: coordinates needed ! :) To: chemistry@ccl.net Date: Mon, 19 Sep 1994 15:58:17 -0700 (PDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 457 Hi Netters, I sent a request for the coordinates of small organics several weeks ago. I would first like to thank everyone for their time and input. My quest continues.... I am in need of the following: coordinates of cyclohexane (chair boat twist-boat etc..) coordinates of butane (staggered eclipsed) small cyclics and heterocycles. substituted methanes, propanes, butanes, and pentanes Thanks in advance ...... Jim Vito javito@netcom.com