From xiaopeng@astro.ocis.temple.edu Mon Feb 5 08:55:28 1996 Received: from astro.ocis.temple.edu for xiaopeng@astro.ocis.temple.edu by www.ccl.net (8.6.10/950822.1) id IAA13039; Mon, 5 Feb 1996 08:41:37 -0500 Received: (from xiaopeng@localhost) by astro.ocis.temple.edu (8.7.1/8.7.1) id IAA07086; Mon, 5 Feb 1996 08:41:37 -0500 (EST) Date: Mon, 5 Feb 1996 08:41:37 -0500 (EST) From: Peng To: ccl Subject: Strange for G92 and spartan in optimization of dimethyleacetylene Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, I encounter a stupid mistake..It must because I did something "stupid" wrong. could anybody kindly point out? I try to optimize the structure of din=methylacetylene, however, no matter the 2 methyle group is anti conformation or eclipse conformation..strange) I do it always turrns out the optimized structure is a saddle point(at rhf/6-31g level) one of the input file for Gis attached below and another is just cheange D4=0.0 If I use Spartan4.0 to optimize it, it also turns out a saddle point. but we know this must be a local minium Please help! Thanks in advance! %chk=butyne #RHF/sto-3g opt optcyc=100 test run the optimization of 2-butyne 0 1 C C 1 Rz X 1 1.0 2 A1 C 1 R1 3 A1 2 180.0 X 2 1.0 1 A2 3 180.0 C 2 R2 5 A2 1 D1 H 4 RH1 1 AH1 3 D2 H 4 RH2 1 AH2 7 D3 H 4 RH3 1 AH3 7 -D3 H 6 RH4 2 AH4 7 D4 H 6 RH5 2 AH5 10 D5 H 6 RH6 2 AH6 10 -D5 variables: Rz=1.18 A1=90.0 A2=90.1 R1=1.501 R2=1.5001 RH1=1.094 AH1=109.4 RH2=1.0941 AH2=109.41 RH3=1.942 AH3=109.42 RH4=1.09411 AH4=109.411 RH5=1.09412 AH5=109.412 RH6=1.09413 AH6=109.412 D1=180.0001 D2=180.0011 D3=120.0 D4=180.001243 D5=120.01 --link1-- %chk=butyne #RHF/sto-3g freq geom=checkpoint guess=read test freq calculation to confirm the local minium 0 1 --link1-- %chk=butyne #RHF/6-31g(d) fopt geom=checkpoint guess=read test further optimize at 6-31g level 0 1 --link1-- %chk=butyne #RHF/6-31g(d) freq geom=checkpoint guess=read test freq calculation to confirm the local minium 0 1 xiaopeng ======================================================= Chemistry Graduate student 215-2047149(office) 215-5357188(home) xiaopeng@astro.ocis.temple.edu ====================================================== From ALHINAI@FRCU.EUN.EG Mon Feb 5 10:25:29 1996 Received: from FRCU.EUN.EG for ALHINAI@FRCU.EUN.EG by www.ccl.net (8.6.10/950822.1) id KAA14575; Mon, 5 Feb 1996 10:11:43 -0500 From: Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V4.2-11 #3805) id <01I0V0YR3NJ40015ZH@FRCU.EUN.EG>; Mon, 5 Feb 1996 17:10:56 O Date: Mon, 05 Feb 1996 17:10:56 +0000 (O) Subject: Help with DeFT under linux.. To: chemistry@www.ccl.net Message-id: <01I0V0YR46TE0015ZH@FRCU.EUN.EG> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear netters I am trying to compile the density functional code DeFT on a pentium 75 running linux 1.2.1 using f2c and gcc. The compilation of the code was quite simple and reletively fast, the only warning reported was : " local variable ...... never used " which i believe is harmless . The linking of the objects however gave an error : " main.o : could not read symbols : Bad value " I do not know what to do with it, i would appreciate any help. Ashraf Talib Al-Hinai From tj@eecs.uic.edu Mon Feb 5 10:55:30 1996 Received: from mail.eecs.uic.edu for tj@eecs.uic.edu by www.ccl.net (8.6.10/950822.1) id KAA14988; Mon, 5 Feb 1996 10:49:17 -0500 Received: from ernie.eecs.uic.edu (ernie.eecs.uic.edu [128.248.176.24]) by mail.eecs.uic.edu (8.6.11/8.6.10) with ESMTP id JAA29339 for ; Mon, 5 Feb 1996 09:49:26 -0600 From: tj ODonnell Received: (tj@localhost) by ernie.eecs.uic.edu (8.6.10/8.6.10) id JAA12614 for chemistry@www.ccl.net; Mon, 5 Feb 1996 09:49:25 -0600 Message-Id: <199602051549.JAA12614@ernie.eecs.uic.edu> Subject: Useful web site for scientific software To: chemistry@www.ccl.net (CCL) Date: Mon, 5 Feb 1996 09:49:25 -0600 (CST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 577 I came across the following web site, which seems to have quite a bit of useful scientific software. I thought you all might be interested in it. http://www.scitechint.com/chemdraw.htm http://www.scitechint.com -- *---------------------------------------------------------------------* * If you need a quote: http://www.eecs.uic.edu/~tj/quotes.html * *---------------------------------------------------------------------* | Dr. TJ O'Donnell > tj@eecs.uic.edu < http://www.eecs.uic.edu/~tj/ | *---------------------------------------------------------------------* From postma@vax.sbu.ac.uk Mon Feb 5 11:25:30 1996 Received: from psb.sbu.ac.uk for postma@vax.sbu.ac.uk by www.ccl.net (8.6.10/950822.1) id LAA15284; Mon, 5 Feb 1996 11:11:31 -0500 Received: by vax.sbu.ac.uk (MX V4.1 VAX) with SITE; Mon, 05 Feb 1996 16:11:02 GMT Received: from www.ccl.net by psb.sbu.ac.uk (MX V4.1 VAX) with SMTP; Thu, 01 Feb 1996 13:47:31 GMT Received: for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id IAA25260; Thu, 1 Feb 1996 08:09:45 -0500 Received: from alijku06.edvz.uni-linz.ac.at for Ch.Etzlstorfer@alijku06.edvz.uni-linz.ac.at by www.ccl.net (8.6.10/950822.1) id IAA25149; Thu, 1 Feb 1996 08:01:44 -0500 Received: from [140.78.98.16] (etzlch.chemie.uni-linz.ac.at) by alijku06.edvz.uni-linz.ac.at with SMTP id AA24874 (5.65c/IDA-1.4.4 for ); Thu, 1 Feb 1996 14:01:24 +0100 Date: Thu, 1 Feb 1996 14:01:24 +0100 Message-ID: To: chemistry@www.ccl.net From: Ch.Etzlstorfer@jk.uni-linz.ac.at (Christoph Etzlstorfer) Subject: CCL:G:Gaussian94 Dear netters Can anybody tell my where I can get Gaussian94? ################################################################### Dr. Christoph Etzlstorfer University of Linz Phone: *43-732-2468-750 A-4040 Linz Fax: *43-732-2468-747 Austria E-mail: Ch.Etzlstorfer@jk.uni-linz.ac.at ################################################################### -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: Ch.Etzlstorfer@alijku06.edvz.uni-linz.ac.at From owner-chemistry@ccl.net Mon Feb 5 11:28:52 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA15316; Mon, 5 Feb 1996 11:17:15 -0500 Received: from nic.near.net for paulk@worf.procept.com by bedrock.ccl.net (8.7.1/950822.1) id LAA18453; Mon, 5 Feb 1996 11:17:14 -0500 (EST) Received: from iris.procept.com by nic.near.net id aa13479; 5 Feb 96 11:17 EST Received: from worf.procept.com by iris.procept.com via ESMTP (940816.SGI.8.6.9/930416.SGI) for <@iris.procept.com:chemistry@ccl.net> id LAA01071; Mon, 5 Feb 1996 11:26:45 -0800 Received: by worf.procept.com (940816.SGI.8.6.9/930416.SGI) for chemistry@ccl.net id LAA00229; Mon, 5 Feb 1996 11:26:45 -0800 Date: Mon, 5 Feb 1996 11:26:45 -0800 From: Paul Kowalczyk Message-Id: <199602051926.LAA00229@worf.procept.com> To: chemistry@ccl.net Subject: Structural Data for Host-Guest Complexes Greetings, I'm hoping folks might be able to help with the following... I'm looking for information (literature citations, etc.) regarding host-guest complexes where there is structural data for (1) the host-guest complex, (2) the free (non-complexed) host, and (3) the free (non-complexed) guest. I'll post a summary of replies. Thanks in advance for taking the time... Regards, Paul J. Kowalczyk Principal Investigator Procept, Inc. 840 Memorial Drive Cambridge, MA TEL: 617.491.1100 (ext. 3254) FAX: 617.354.4682 E-MAIL: paulk@worf.procept.com From boyd@chem.iupui.edu Mon Feb 5 12:55:33 1996 Received: from indyvax.iupui.edu for boyd@chem.iupui.edu by www.ccl.net (8.6.10/950822.1) id MAA16900; Mon, 5 Feb 1996 12:51:10 -0500 Return-receipt-to: Boyd Received: from macgw.chem.iupui.edu by INDYVAX.IUPUI.EDU (PMDF V5.0-5 #5862) id <01I0UO8I1KZK00O2Y6@INDYVAX.IUPUI.EDU> for chemistry@www.ccl.net; Mon, 05 Feb 1996 10:55:42 -0500 Date: Mon, 05 Feb 1996 10:52:08 -0500 From: Boyd Subject: and the winner is... To: OSC CCL Message-id: <01I0UO8I2DXE00O2Y6@INDYVAX.IUPUI.EDU> Content-transfer-encoding: 7BIT Hello, We thank everyone who took the opportunity to win Volumes 1-7 of "Reviews in Computational Chemistry" for their library. There were many deserving entries. We wish everyone who entered could have won, but we have only one set to donate. The winner was chosen the old-fashioned way with paper ballots. The "From:" lines of the entries were concatenated into a text file, which was printed out. The sheets of paper were then cut into narrow strips and put into a large envelope and thoroughly mixed. One of Prof. Lipkowitz's graduate students then picked the winner out of the envelope. The winner is: Library, University of South Alabama, Mobile, Alabama, USA. This entry came from Prof. Jeffry D. Madura. Congratulations, University of South Alabama! We hope that the books will assist both in the classroom and in research. Dr. Kenny B. Lipkowitz & Dr. Donald B. Boyd Indiana University-Purdue University at Indianapolis Co-Editors, "Reviews in Computational Chemistry" http://chem.iupui.edu/~boyd/rcc.html From owner-chemistry@ccl.net Mon Feb 5 13:55:39 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA17741; Mon, 5 Feb 1996 13:41:40 -0500 Received: from ENH.NIST.GOV for hillary@indigo15.carb.nist.gov by bedrock.ccl.net (8.7.1/950822.1) id NAA27415; Mon, 5 Feb 1996 13:41:37 -0500 (EST) Received: from indigo15.carb.nist.gov by ENH.NIST.GOV (PMDF V5.0-5 #10952) id <01I0UTNWLOZK008YU2@ENH.NIST.GOV> for chemistry@ccl.net; Mon, 05 Feb 1996 13:31:43 -0400 (EDT) Received: by indigo15.carb.nist.gov (940816.SGI.8.6.9/930416.SGI) for chemistry@ccl.net id NAA04839; Mon, 05 Feb 1996 13:33:43 -0500 Date: Mon, 05 Feb 1996 13:33:43 -0500 From: "Dr Hillary S. R. Gilson" Subject: cAMP topology and parameter file for XPLOR To: chemistry@ccl.net Message-id: <9602051333.ZM4837@indigo15.carb.nist.gov> MIME-version: 1.0 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT Hi, Does anyone have a topology and parameter for cAMP that can be used in Axel Brunger's X-Plor program? Thanks, Hillary -- ----------------------------------------------------------------------- Hillary S. Gilson Phone: (301) 738-6106 Center for Advanced Research in Biotechnology FAX: (301) 738-6255 National Institute of Standards and Technology 9600 Gudelsky Drive http://indigo15.carb.nist.gov/carb/carb.html Rockville, MD 20850 e-mail: hillary@indigo15.carb.nist.gov ------------------------------------------------------------------------ From KhanSH_at_ABD-US-PO3@ccip.perkin-elmer.com Mon Feb 5 16:55:35 1996 Received: from perkin-elmer.com for KhanSH_at_ABD-US-PO3@ccip.perkin-elmer.com by www.ccl.net (8.6.10/950822.1) id QAA21006; Mon, 5 Feb 1996 16:53:40 -0500 Received: by perkin-elmer.com; id MAA14789; Mon, 5 Feb 1996 12:58:00 -0500 Received: from unknown(167.116.56.2) by firewall.perkin-elmer.com via smap (g3.0.3) id xma014743; Mon, 5 Feb 96 12:57:29 -0500 Received: from ccip.perkin-elmer.com (ccip.perkin-elmer.com [167.116.62.200]) by netlink.perkin-elmer.com (8.6.9/8.6.5) with SMTP id RAA25048; Mon, 5 Feb 1996 17:58:42 -0500 Received: from ccMail by ccip.perkin-elmer.com (SMTPLINK V2.10.05) id AA823567851; Mon, 05 Feb 96 13:51:03 EST Date: Mon, 05 Feb 96 13:51:03 EST From: "KhanSH" Encoding: 139 Text Message-Id: <9601058235.AA823567851@ccip.perkin-elmer.com> To: chemistry@www.ccl.net, chem-education@mailbase.ac.uk Return-Receipt-To: KhanSH_at_ABD-US-PO3@ccip.perkin-elmer.com Subject: New Book New Book on Carbohydrates Modern Methods in Carbohydrate Synthesis Editors: Shaheer H. Khan and Roger A. O'Neill Perkin Elmer, Applied Biosystems Division 850 Lincoln Centre Drive Foster City, California 94404, USA _________________________________________________________________ This book presents in one volume a sequence of chapters leading >from classical methods through today's newest state-of-the-art technology for oligosaccharide synthesis. It places particular emphasis on the most recent breakthroughs in the field, including emerging technologies for both oligosaccharide and glycoconjugate synthesis. Chapters describing the synthesis of the increasingly important glycosidic linkage analogs, as well as of oligosaccharides containing derivatives and analogs of natural sugars are included. Enzymatic synthesis, also covering combined chemical and enzymatic synthesis, is also included. Chapters are written by the leading experts in the field. Wherever possible, methods of synthesis are provided in sufficient detail to allow the reader to implement the techniques described. More than 1700 references are provided in the 21 chapters comprising the book. This volume should provide a wealth of information to a large number of synthetic organic chemists, medicinal chemists, protein chemists, biochemists, glycobiologists and cell biologists, including students in these fields. Harwood Academic Publishers ISBN: 3-7186-5785-6 (Cloth) ISBN: 3-7186-5921-2 (Paperback) Further information about this publication can be obtained from: info@gbpub.com utpbooks@gpu.utcc.utoranto.ca info.ipd@gbpub.com http://www.twics.com/~gbtokyo/home.html http://www.titlenet.com/GB/ gopher://gb.titlenet.com.6500 _________________________________________________________________ TABLE OF CONTENTS AND CONTRIBUTORS Foreword Raymond U. Lemieux 1. Twenty Five Years of Carbohydrate Chemistry; An Overview of Oligosaccharide Synthesis Hans Paulsen 2. The Anomeric O-Alkylation and the Trichloroacetimidate Method - Versatile Strategies for Glycoside Bond Formation Richard R. Schmidt 3. Synthesis of Glycosyl Halides for Oligosaccharide Synthesis Using Dihalogenomethyl Methyl Ethers Pavol Kov c 4. Glycosylation Properties and Reactivity of Thioglycosides, Sulfoxides, and other S-glycosides: Current Scope and Future Prospects Thomas Norberg 5. Phenyl Selenoglycosides as Versatile Glycosylating Agents in Oligosaccharide Synthesis and the Chemical Synthesis of Disaccharides Containing Sulfur and Selenium Seema Mehta and B. Mario Pinto 6. Synthesis and Use of S-Xanthates, Carbohydrate Enol-Ethers and Related Derivatives in the Field of Glycosylation Pierre Sina and Jean-Maurice Mallet 7. n-Pentenyl Glycosides in Oligosaccharide Synthesis Robert Madsen and Bert Fraser-Reid 8. Coupling of Glycals: A New Strategy for the Rapid Assembly of Oligosaccharides Mark T. Bilodeau and Samuel J. Danishefsky 9. Advances in Polymer-Supported Solution Synthesis of Oligosaccharides Jiri J. Krepinsky 10. Protecting Groups in Oligosaccharide Synthesis T. Bruce Grindley 11. Synthesis of beta-D-Mannose Containing Oligosaccharides Frank Barresi and Ole Hindsgaul 12. Synthesis of Sialoglycoconjugates Akira Hasegawa 13. Synthetic Studies on Cell-Surface Glycans: An Approach to O-linked Sialoglycoprotein Yoshiaki Nakahara, Hiroyuki Iijima and Tomoya Ogawa 14. Synthesis of C-Glycosides; Stable Mimics of O-Glycosidic Linkages Carolyn R. Bertozzi and Mark Bednarski 15. Recent Developments in Glycopeptide Synthesis Stefan Peters, Morten Meldal and Klaus Bock 16. Design and Synthesis of Glycoconjugates Ren Roy 17. Synthesis of Biologically Active Sulfated and Phosphorylated Oligosaccharides Wasimul Haque and Robert M. Ippolito 18. Synthetic Glycosyltransferase Acceptors and Inhibitors; Useful Tools in Glycobiology Khushi L. Matta 19. Practical Synthesis of Oligosaccharides Based on Glycosyltransferases and Glycosylphosphites Chi-Huey Wong 20. Use of Glycosyltransferases in the Synthesis of Unnatural Oligosaccharide Analogues Suzanne C. Crawley and Monica M. Palcic 21. Synthesis with Glycosidases Kurt G. I. Nilsson -------------------------------------------------------------- Disclaimer: Any opinions in this mail do not necessarily match the views of my employer. -------------------------------------------------------------- From xiaopeng@astro.ocis.temple.edu Mon Feb 5 18:25:36 1996 Received: from astro.ocis.temple.edu for xiaopeng@astro.ocis.temple.edu by www.ccl.net (8.6.10/950822.1) id SAA21762; Mon, 5 Feb 1996 18:22:09 -0500 Received: (from xiaopeng@localhost) by astro.ocis.temple.edu (8.7.1/8.7.1) id SAA01535; Mon, 5 Feb 1996 18:22:10 -0500 (EST) Date: Mon, 5 Feb 1996 18:22:09 -0500 (EST) From: Peng To: ccl Subject: problem with G92 even using dummy atoms to optimize acetylene Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, I post a question about optimization of dimethyleacetylene first, it is still unsolved, however, I tried to simplify the probelm to acetylene. G92 sitll failed The error mesage said "error permuting atoms in Fill, Lperm: 0 0 0 0" I am frustrated with the optimization of this linear structure. Please help me ! Thanks in Advance! %chk=acetyl #AM1 fopt=tight optcyc=100 test optimize acetylene 0 1 C C 1 R1 X 1 1.0 2 AX1 H 1 RCH1 3 AX1 2 180.0 X 2 1.0 1 AX2 3 D3 H 2 RCH1 5 AX2 1 180.0 variables: R1=1.2024 RCH1=1.0625 AX1=90.001 AX2=90.002 D3=180.001 --link1-- %chk=acetyl #AM1 freq guess=read geom=checkpoint test freq calculation to confirm the local minium 0 1 xiaopeng ======================================================= Chemistry Graduate student 215-2047149(office) 215-5357188(home) xiaopeng@astro.ocis.temple.edu ======================================================