From smb@smb.chem.niu.edu Fri Sep 16 10:59:05 1994 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.9/930601.1506) id KAA05406; Fri, 16 Sep 1994 10:23:14 -0400 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA02086 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net>); Fri, 16 Sep 1994 09:23:16 -0500 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net) id AA02911; Fri, 16 Sep 94 09:07:16 -0500 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@ccl.net) id AA05692; Fri, 16 Sep 94 09:07:15 -0500 Date: Fri, 16 Sep 94 09:07:15 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9409161407.AA05692@smb.chem.niu.edu> To: CHEMISTRY@ccl.net Subject: he Last Reminder (I promise) for submitting abstracts to ECCC One final reminder that abstracts for the first Electronic Computational Chemistry Conference (ECCC) are due September 23, 1994. Abstracts should be sent to conference@hackberry.chem.niu.edu or using the online forms facility available at URL http://hackberry.chem.niu.edu:70/0/ECCC/SubsmitAbtract.html Complete information on the conference is available by 1) anonymous ftp to hackberry.chem.niu.edu and get /pub/ECCCinformation.txt 2) gopher to hackberry.chem.niu.edu port 70 3) www with URL http://hackberry.chem.niu.edu:70/0/ECCCinformation.html Registration for the conference is free and can be done through October. Questions can be sent to me directly. Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From dec@proteus.co.uk Fri Sep 16 11:57:52 1994 Received: from eros.britain.eu.net for dec@proteus.co.uk by www.ccl.net (8.6.9/930601.1506) id LAA08067; Fri, 16 Sep 1994 11:54:05 -0400 Message-Id: <199409161554.LAA08067@www.ccl.net> Received: from proteus.co.uk by eros.britain.eu.net with UUCP id ; Fri, 16 Sep 1994 16:51:35 +0100 From: David Clark Date: Fri, 16 Sep 94 12:09:12 -0100 To: chemistry@ccl.net Subject: CCL: Software for de novo/inverse folding Dear All Many thanks to all who responded to the above question. The list once again proves to be an invaluable source of information. I'm afraid I've lost the addresses of some of those who requested a summary. If anyone would like a summary of the replies received to date, please mail me again and I'll mail them on an individual basis. David E. Clark From jerzy@tiger.jsums.edu Fri Sep 16 12:58:18 1994 Received: from tiger.jsums.edu for jerzy@tiger.jsums.edu by www.ccl.net (8.6.9/930601.1506) id MAA08275; Fri, 16 Sep 1994 12:04:17 -0400 Received: by tiger.jsums.edu (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA27731; Fri, 16 Sep 94 11:06:16 -0500 Date: Fri, 16 Sep 94 11:06:16 -0500 From: jerzy@tiger.jsums.edu (Leszczynski) Message-Id: <9409161606.AA27731@tiger.jsums.edu> To: chemistry@ccl.net Subject: Conference on Current Trends in Computational Chemistry SECOND ANNOUNCEMENT Dear Colleague: We are pleased to announce the 3rd conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. The symposium organized by Jackson State University will cover all areas of Computational Chemistry as well as Quantum Chemistry. The local host of the conference is US Army Engineer Waterways Experiment Station in Vicksburg. The meeting will be held at the Holiday Inn of Vicksburg (40 miles west from Jackson), Mississippi on November 11 & 12, 1994. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday followed by a banquet on Saturday evening. In addition a welcoming reception and poster presentations are scheduled on Friday night. There will be talks covering applications as well as theory. We are planning to publish extended abstracts (up to 4 pages) of all invited talks and poster presentations. Original scientific contributions will be published in the special issue of the international journal "STRUCTURAL CHEMISTRY". The manuscripts should be submitted in triplicate upon the arrival at the registration desk. The submitted papers will follow the regular refereeing procedure. Enclosed are Announcement Poster, a registration form and a housing information. The deadline for abstract submission is September 30, 1994. Sincerely, Jerzy Leszczynski Address:Jerzy Leszczynski, Jackson State University, Dept of Chemistry, 1400 JR Lynch St., Jackson, MS - 39217. Phone: (601) 973-3482 Fax: (601) 973-3674. E-Mail : jerzy2@iris5.jsums.edu. PROGRAM The program will include invited papers and contributed posters in all areas of Quantum and Computational Chemistry. Tentative Schedule of Invited Presentations Dr. Cary F. Chabalowski US Army Ballistic Research Laboratory Ab Initio Quantum chemical Predictions of Electronic and Vibrational Spectra in Molecules. Prof. Jerzy Cioslowski Florida State University Rigorous Analysis of Electronic Wavefunctions and its Applications to Chemical Problems. Prof. Gernot Frenking Universitat Marburg, Germany Quantum Mechanical ab initio Calculation of Transition Metal Complexes. Prof. Lionel Goodman Rutgers University Getting the Shape of Internal Potential Surface Right. Dr. Tom Halgren Merck Research Lab. The Merck Molecular Force Field: Extension, Completion and Validation. Prof. Nicholas C. Handy University of Chemical Laboratory, UK Advances in Computational Chemistry. Prof. Istvan Hargittai Technical University of Budapest Hungary Symmetry: Incomputable Beauty Prof. Eluvathingal D. Jemmis University of Hyderabad, India A Covalent Way to Stuff Fullerenes. Prof. Peter Kollman University of California Molecular Dynamics on Free Energy Current on Complex Molecular System. Prof. Keiji Morokuma Emory University Theoretical Study at the PES for Chemical Reactions. Prof. Josef Michl University of Colorado Conformational Effects on Sigma Conjugation. Prof. Steve Scheiner Southern Illinois University Elucidation of the Principles of Proton Transfer Reactions. Prof. Per Siegbahn University of Stockholm, Sweden Quantum chemical high accuracy studies of transition metal systems Prof. Kenneth B. Wiberg Yale University Solvent Effects: a Comparison of Experiment and Theory. Registration form: 3rd Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 11 & 12, 1994, Jackson, Mississippi 1. NAME: MAILING ADDRESS TELEPHONE: FAX: E-MAIL: 3. If you wish to present a poster, please indicate the title below. All abstracts are due September 30, 1994 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE: AUTHORS: 4. Conference materials, special issue of the "STRUCTURAL CHEMISTRY", banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, cofee and refreshments are included per paid participant. Make checks payable to : JACKSON STATE UNIVERSITY, Department of Chemistry, in accord with the fee structure listed below. Registration fee before September 20, 1994, $120.00 $------- Registration fee thereafter, $ 170.00 $------- Registration fee at student discount, $50.00 $------- 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $55.00 per room call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, Ms-39180. Phone (601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1994. I do ------- do not ------- plan to stay at the conference hotel. I do ------- do not ------- plan submit a paper to the special issue of "STRUCTURAL CHEMISTRY" ----------------- signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. From brock@chemie.uni-hamburg.de Fri Sep 16 16:57:55 1994 Received: from deneb.dfn.de for brock@chemie.uni-hamburg.de by www.ccl.net (8.6.9/930601.1506) id QAA14340; Fri, 16 Sep 1994 16:34:58 -0400 Received: from fbihh.informatik.uni-hamburg.de by deneb.dfn.de (4.1/SMI-4.2) id AA29450; Fri, 16 Sep 94 22:34:09 +0200 Received: from pcaix1.chemie.uni-hamburg.de by fbihh.informatik.uni-hamburg.de (5.65/FBIHH-1.32) with SMTP; id AA01091; Fri, 16 Sep 1994 22:34:43 +0200 Received: by pcaix1.chemie.uni-hamburg.de (AIX 3.2/UCB 5.64/4.50) id AA15332; Fri, 16 Sep 1994 22:03:18 +0200 From: brock@chemie.uni-hamburg.de (Mathias Brock) Message-Id: <9409162003.AA15332@pcaix1.chemie.uni-hamburg.de> Subject: DISCO3 bonds across cell boundaries To: chemistry@ccl.net Date: Fri, 16 Sep 1994 22:03:17 +0100 (DFT) Cc: brock@chemie.uni-hamburg.de (Mathias Brock) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 3705 Dear netters, considarable improvement by DISCOVER3 introducing bonds across cell boundaries was found to cause problems. The generated connectivity list is given below. The execution aborted with error in bond geometry list between SI2 and O2 which information was - SI2 O2%110#6 - O2 SI2%11-1#6 wonder, if these are is corrensponding atoms. Shouldn't O2 be SI2%-1-10#6 or some similar. Any suggestions ?... M. Brock brock@chemie.uni-hamburg.d400.de ---- start of MDF file --- !BIOSYM molecular_data 4 !DATE: Sat Jun 11 17:45:21 1994 INSIGHT generated molecular data file #topology @column 1 element @column 2 atom_type cff91_czeo @column 3 charge_group cff91_czeo @column 4 isotope @column 5 formal_charge @column 6 charge cff91_czeo @column 7 switching_atom cff91_czeo @column 8 oop_flag cff91_czeo @column 9 chirality_flag @column 10 occupancy @column 11 xray_temp_factor @column 12 connections @assembly MORSI4_CELL @molecule MORSI4 SBD_Z0A:SI1 Si sz SBD 0 4+ 0.0000 0 0 8 1.0000 0.5000 O5%00-1 O1%00-1#6 O9%00-1#6 O10%00-1#6 SBD_Z0A:SI2 Si sz SBD 0 4+ 0.0000 0 0 8 1.0000 0.5000 O6%001 O9#5 O2%110#6 O10%010#7 SBD_Z0A:SI3 Si sz SBD 0 4+ 0.0000 0 0 8 1.0000 0.5000 O6%-1-10#5 O3%00-1#6 O8%00-1#6 O11%00-1#6 SBD_Z0A:SI4 Si sz SBD 0 4+ 0.0000 0 0 8 1.0000 0.5000 O11%110#2 O5#5 O8#5 O4%110#6 SBD_Z0A:SI5 Si sz SBD 0 4+ 0.0000 0 0 8 1.0000 0.5000 O12 O7 O1 O2%11-1#2 SBD_Z0A:SI6 Si sz SBD 0 4+ 0.0000 0 0 8 1.0000 0.5000 O13 O7 O3 O4%11-1#2 SBD_Z0A:O1 O oss SBD 0 2- 0.0000 0 0 8 1.0000 0.5000 SI5 SI1#6 SBD_Z0A:O2 O oss SBD 0 2- 0.0000 0 0 8 1.0000 0.5000 SI5%110#2 SI2%11-1#6 SBD_Z0A:O3 O oss SBD 0 2- 0.0000 0 0 8 1.0000 0.5000 SI6 SI3#6 SBD_Z0A:O4 O oss SBD 0 2- 0.0000 0 0 8 1.0000 0.5000 SI6%110#2 SI4%11-1#6 SBD_Z0A:O5 O oss SBD 0 2- 0.0000 0 0 8 1.0000 0.5000 SI1%001 SI4%-1-10#5 SBD_Z0A:O6 O oss SBD 0 2- 0.0000 0 0 8 1.0000 0.5000 SI2%00-1 SI3#5 SBD_Z0A:O7 O oss SBD 0 2- 0.0000 0 0 8 1.0000 0.5000 SI6 SI5 SBD_Z0A:O8 O oss SBD 0 2- 0.0000 0 0 8 1.0000 0.5000 SI4%-1-10#5 SI3#6 SBD_Z0A:O9 O oss SBD 0 2- 0.0000 0 0 8 1.0000 0.5000 SI2%-1-10#5 SI1#6 SBD_Z0A:O10 O oss SBD 0 2- 0.0000 0 0 8 1.0000 0.5000 SI1#6 SI2%-11-1#7 SBD_Z0A:O11 O oss SBD 0 2- 0.0000 0 0 8 1.0000 0.5000 SI4%11-1#2 SI3#6 SBD_Z0A:O12 O oss SBD 0 2- 0.0000 0 0 8 1.0000 0.5000 SI5 SI5#4 SBD_Z0A:O13 O oss SBD 0 2- 0.0000 0 0 8 1.0000 0.5000 SI6 SI6#4 #symmetry @periodicity 3 XYZ @group (CMC21) [ORIGIN_1] ! #end