From thomas_w@btm2x2.mat.uni-bayreuth.de Thu Jan 18 02:19:48 1996 Received: from btr0x1.hrz.uni-bayreuth.de for thomas_w@btm2x2.mat.uni-bayreuth.de by www.ccl.net (8.6.10/950822.1) id CAA18185; Thu, 18 Jan 1996 02:05:25 -0500 Received: from btm2x2.mat.uni-bayreuth.de by btr0x1.hrz.uni-bayreuth.de (4.1/btr0x1 (UBTGW/btr0x1-2.4.7)) id AA05681; Thu, 18 Jan 96 08:05:17 +0100 Received: by btm2x2.mat.uni-bayreuth.de (4.1/SMI-4.1) id AA21305; Thu, 18 Jan 96 08:01:48 +0100 Date: Thu, 18 Jan 96 08:01:48 +0100 From: thomas_w@btm2x2.mat.uni-bayreuth.de (Thomas Wieland) Message-Id: <9601180701.AA21305@btm2x2.mat.uni-bayreuth.de> To: chemistry@www.ccl.net Subject: Simulations in Combinatorial Chemistry Dear Netters, I try to learn more about Combinatorial Chemistry. I have checked the NetSci issue last summer and some review articles like the ones by Gallop, Gordon, Barrat et al. (J. Med. Chem. 37). Most papers only tell how a combinatorial library is built experimentally. Since I have no laboratory, but just a computer, I want to do this as a simulation, i.e. generate the diversity in a file and apply a similarity search (or any other) method for screening. Last spring there was a paper by T. Carell, J. Rebek et al. in Chemistry & Biology, which was quite detailed. Unfortunately I couldn't find any other. Has anyone experiences in that field? I would be grateful to receive some pointers to literature describing the rules and techniques of building combinatorial libraries in simulation (or anything in this direction). I would also be happy to find some experts willing to answer my questions once in a while (isn't this the aim and the advantage of the e-mail age?). Many thanks and best regards, Th. Wieland Thomas Wieland +---------------+ Dipl. Math. |+---- +----+| "Es irrt der Mensch, Lehrstuhl II f. Mathematik |\ \ | || solang er strebt. Universitaet Bayreuth | \ \ | || ... | \ \ | || Doch nur wer immer strebend 95440 Bayreuth | \ \\ || sich bemueht, denn koennen Germany | \ \\ || wir erloesen." Tel. +49 (921) 553386 | \ \\ || Goethe Fax +49 (921) 553385 | \-------|| +---------------+ **** Do you know MOLGEN? **** http://btm2xd.mat.uni-bayreuth.de/molgen **** From JF@ctch20.itc.tu-clausthal.de Thu Jan 18 02:49:49 1996 Received: from ctch02.itc.tu-clausthal.de for JF@ctch20.itc.tu-clausthal.de by www.ccl.net (8.6.10/950822.1) id CAA18414; Thu, 18 Jan 1996 02:43:13 -0500 Received: from ctch20.itc.tu-clausthal.de by ctch02.itc.tu-clausthal.de (AIX 3.2/UCB 5.64/4.03) id AA17041; Thu, 18 Jan 1996 15:28:48 +0100 Received: from VARRAN/MAIL by ctch20.itc.tu-clausthal.de (Mercury 1.21); 18 Jan 96 08:42:01 +1 Received: from MAIL by VARRAN (Mercury 1.21); 18 Jan 96 08:41:44 +1 From: "J. Fleischhauer" To: chemistry@www.ccl.net Date: Thu, 18 Jan 1996 08:41:36 GMT+1 Subject: Calc. of Two Center Coulomb Integrals over STOs Reply-To: jf@ctch20.itc.tu-clausthal.de X-Confirm-Reading-To: jf@ctch20.itc.tu-clausthal.de X-Pmrqc: 1 Priority: normal X-Mailer: Pegasus Mail v3.22 Message-Id: <32E27AE63C9@ctch20.itc.tu-clausthal.de> Dear Netters I need to calculate the two center 2 electron coulomb integral over slater type orbitals (STO). Does anybody knows a free availible source code in C witch solves such integral types ? If there is no C code, a code written in FORTRAN would be helpful too. Thanks Juegen _________________________________________________ Dipl. Chem. Juergen Fleischhauer Technical University Clausthal Dept. of Technical Chemistry Erzstr. 18 D-38678 Clausthal Zellerfeld Germany Tel. : 05323-72-2647 Fax. : 05323-72-3655 E-Mail : jf@ctch20.itc.tu-clausthal.de __________________________________________________ From eggen@excc.exeter.ac.uk Thu Jan 18 04:04:50 1996 Received: from hermes for eggen@excc.exeter.ac.uk by www.ccl.net (8.6.10/950822.1) id DAA19137; Thu, 18 Jan 1996 03:56:03 -0500 Received: from linus.ex.ac.uk by hermes via SMTP (IAA17574); Thu, 18 Jan 1996 08:55:41 GMT From: "Bernd R. Eggen" Message-Id: <18084.9601180855@linus.ex.ac.uk> Subject: Invitation to Join the Astrophysical Chemistry Newsletter To: chemistry@www.ccl.net Date: Thu, 18 Jan 1996 08:55:44 +0000 (GMT) Reply-To: eggen@excc.exeter.ac.uk Organisation: University of Exeter, Exeter, Devon, UK X-Mailer: ELM [version 2.4 PL24] Content-Type: text Content-Length: 3240 Dear All, David Field (Bristol) and myself would like to invite you to join A P C H E M Apchem is the Astrophysical Chemistry Group (electronic) Newsletter. Joining is easy & free of charge - by sending an e-mail message to mailbase@mailbase.ac.uk, containing as the only line: join apchem (Please replace and with your own name.) I enclose some further information - please feel free to distribute to interested colleagues and to display in your institutions, best regards, Bernd Eggen. ---------------------------------------------------------------------------- Description of apchem: The Electronic Newsletter of the Astrophysical Chemistry Group of the Royal Society of Chemistry (affiliated to the Royal Astronomical Society). Members will receive details about forthcoming events organised by the Group, & information to aid collaboration between astronomers & chemists/physicists. -- The Astrophysical Chemistry Group of the Royal Society of Chemistry, which is also affiliated to the Royal Astronomical Society, held its inaugural meeting in April 1994. The purpose of this group is to make a bridge between observational astronomy and atomic and molecular physics and chemistry. Meetings are held regularly which highlight topics of outstanding importance in astronomy in areas in which atomic and molecular physics and chemistry can make a major contribution. An important function of the Group is to make astronomers aware of what chemists can deliver and chemists aware of what astronomers seek, and to encourage collaborative projects between astronomy and chemistry. ******************************************************************************** * * * The following e-mail addresses are important - please keep them for use * * * * E-mail: apchem@mailbase.ac.uk (Discussions for all members, * * within UK apchem@mailbase should suffice), * * mailbase@mailbase.ac.uk (Administrative commands, e.g send, help) * * * * apchem-request@mailbase.ac.uk (List owner only, if problems occur) * * * ******************************************************************************** The service can also be accessed via W3 (World Wide Web) / Mosaic, the URL (Universal Resource Locator) is http://www.mailbase.ac.uk/ and files can also be retrieved using anonymous ftp, connect to mailbase.ac.uk, directory /pub/lists/apchem (see also: /pub/mailbase). -- We are preparing to distribute information about the National Astronomy Meeting 1996 in Liverpool via apchem. A news item "Apchem on the Web" will appear in the Feb '96 issue of the journal Chemistry in Britain. -- Dr. Bernd R. Eggen, Scientific Computing Group Department of Computer Science The University of Exeter, Prince of Wales Road Exeter, EX4 4PT, Devon, UK EMail: apchem-request@mailbase.ac.uk From SIEW@vms.huji.ac.il Thu Jan 18 05:21:06 1996 Received: from VMS.HUJI.AC.IL for SIEW@vms.huji.ac.il by www.ccl.net (8.6.10/950822.1) id FAA19723; Thu, 18 Jan 1996 05:06:43 -0500 Received: by HUJIVMS (HUyMail-V7b); Thu, 18 Jan 96 12:07:24 +0200 Received: by HUJIVMS (HUyMail-V7b); Thu, 18 Jan 96 11:59:41 +0200 Date: Thu, 18 Jan 96 11:59 +0200 Message-id: <18010096115925@HUJIVMS> From: To: chemistry@www.ccl.net MIME-version: 1.0 Content-type: Text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: building sidechains Dear CCLers, I have a question for Insight users: I have a pdb file that contains the backbone coordinates, and a file that contains the chi angles for each residue. Is there an automatic way to build the sidechains? If yes, what should be the format of the chi angles file? Thank you, Naomi Siew siew@vms.huji.ac.il From feblm@csd.uwm.edu Thu Jan 18 06:49:54 1996 Received: from batch1.csd.uwm.edu for feblm@csd.uwm.edu by www.ccl.net (8.6.10/950822.1) id GAA20668; Thu, 18 Jan 1996 06:38:52 -0500 Received: from alpha1.csd.uwm.edu (feblm@alpha1.csd.uwm.edu [129.89.169.1]) by batch1.csd.uwm.edu (8.7.1/8.6.8) with ESMTP id FAA07581; Thu, 18 Jan 1996 05:38:51 -0600 (CST) Received: (feblm@localhost) by alpha1.csd.uwm.edu (8.7.1/8.6.8) id FAA30641; Thu, 18 Jan 1996 05:38:50 -0600 (CST) Date: Thu, 18 Jan 1996 05:38:50 -0600 (CST) From: Patricia M Fulmer Message-Id: <199601181138.FAA30641@alpha1.csd.uwm.edu> To: Jeffrey.Nauss@UC.Edu, chemistry@www.ccl.net Subject: Re: CCL:How to determine if a molecule is "stable"? Cc: feblm@batch1.csd.uwm.edu Dear Sir: Please forward any replys you may have received regarding "How to determine if a molecule is 'stable'". Thank you. From arthur@csb0.IPC.PKU.EDU.CN Thu Jan 18 07:04:52 1996 Received: from csb0.IPC.PKU.EDU.CN for arthur@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.6.10/950822.1) id GAA20869; Thu, 18 Jan 1996 06:51:15 -0500 Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA02799; Thu, 18 Jan 96 19:47:44 -0800 Date: Thu, 18 Jan 1996 19:47:44 -0800 (PST) From: Arthur Wang To: CCL mailing list Subject: Charges on the protein? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, It is well known that the electrostatic interactions is one of the most important features in ligand-receptor binding. To calculate it, partial charges of both the ligand and the receptor (usually a protein molecule) are needed to be integrated into the Coulomb formula. If the ligand is a small, common organic molecule, relatively reliable values could be obtained by using semi-empirical algorithm. But the charges on the protein remain as a stumbling block. At present, many people use residue charge templates, which are derived from the quantum mechanical results of three peptides. The drawback of doing so is obvious. So my question is, is there any better way to get the partial charges on the protein? Any experience? Any ideas? Pointers to any literature are also appreciated. Best Wishes, Arthur _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ Arthur Wang Doctoral Candidate _/ _/ Molecular Design Lab _/ _/ Institute of Physical Chemistry, Peking University _/ _/ Beijing 100871, P.R.China _/ _/ _/ _/ E-mail: arthur@ipc.pku.edu.cn _/ _/ Tel: 86-10-2501490 Fax: 86-10-2501725 _/ _/ WWW: http://www.ipc.pku.edu.cn/arthur/home.htm _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From MCDI3CMW@fs1.ch.umist.ac.uk Thu Jan 18 08:49:54 1996 Received: from ursa.cns.umist.ac.uk for MCDI3CMW@fs1.ch.umist.ac.uk by www.ccl.net (8.6.10/950822.1) id IAA21631; Thu, 18 Jan 1996 08:37:53 -0500 Received: from fs1.ch.umist.ac.uk by ursa.cns.umist.ac.uk with SMTP (PP); Thu, 18 Jan 1996 13:40:22 +0000 Received: from UMIST-CH-FS1/MAILQUEUE by fs1.ch.umist.ac.uk (Mercury 1.20); 18 Jan 96 13:40:24 GMT Received: from MAILQUEUE by UMIST-CH-FS1 (Mercury 1.20); 18 Jan 96 13:39:57 GMT From: "C.M.Windsor" To: CHEMISTRY@www.ccl.net Date: Thu, 18 Jan 1996 13:39:52 gmt Subject: G94 Opt=QST2 Help X-Confirm-Reading-To: "C.M.Windsor" X-pmrqc: 1 Return-receipt-to: "C.M.Windsor" Priority: normal X-mailer: Pegasus Mail for Windows (v2.01) Message-ID: <17ECF9C1DD1@fs1.ch.umist.ac.uk> I am currently working on a project to model hetero Diels-Alder Transition states so that I can use the parameters as part of an MM2 forcefield for further calculations. I am using Gaussian 94 to rhf/6-31g* level and from previous discussions on the list I have found my way to the obsolete LST command and the Opt=QST2 commands. I haven't got the manual to hand but as I remember, you first input the z-matrix for the starting material and then a space between that and the z-matrix for the finishing product. The problem I have is how do you input the z-matrix for "starting product" or can you put the 2 starting products in and then the end product? Would it be possible to mail me an example? Apologies if I am being incredibly dim but I am new to this! Thanks in advance. -------------------------------------------------------------- Brought to you by the letters Q & S and the number 7 -------------------------------------------------------------- From Carl Mark Windsor University of Manchester Institute of Science and Technology. (U.M.I.S.T.) Chemistry Department. -------------------------------------------------------------- From trohals@Picard.ml.wpafb.af.mil Thu Jan 18 14:34:58 1996 Received: from riker.ml.wpafb.af.mil for trohals@Picard.ml.wpafb.af.mil by www.ccl.net (8.6.10/950822.1) id OAA28425; Thu, 18 Jan 1996 14:29:13 -0500 Received: from picard.ml.wpafb.af.mil by riker.ml.wpafb.af.mil (5.65/Ultrix3.0-C) id AA24700; Thu, 18 Jan 1996 14:28:59 -0500 Received: by Picard.ml.wpafb.af.mil (4.1/version) id AA06553; Thu, 18 Jan 96 14:28:58 EST Date: Thu, 18 Jan 96 14:28:58 EST From: trohals@Picard.ml.wpafb.af.mil (Steven . Trohalaki MLPJ LAI) Message-Id: <9601181928.AA06553@Picard.ml.wpafb.af.mil> To: CHEMISTRY@www.ccl.net Subject: Call for Papers - 28th Central Regional Final Call for Papers for the 28th CENTRAL REGIONAL MEETING ***Chemistry in the 90's and Beyond*** June 9 - 12, 1996 Dayton Convention Center, Dayton, Ohio Chemists, chemical engineers, chemistry students, educators, and interested scientists are cordially invited to attend this meeting and to present papers in any of the featured or general areas listed below. More than twenty Symposia and General Sessions, an Exposition, and Special Events are featured in conjunction with the Dayton Bicentennial. ABSTRACTS DUE JANUARY 31, 1996 FEATURED SYMPOSIA - 200 Years of Chemistry in Dayton - Chemistry in Solution - Electronic and Optical Polymers - Halon Thermochemistry and Kinetics - Industrial Chemistry - Interfacing Chemistry and Toxicology - Materials by Design: Nanohybrids, Self-Assembled Films, and Liquid Crystal Polymers - Materials for Aerospace - Metal-Hydrogen Systems - Modeling of Charge Carriers and Transport in Organic Materials - Molecular Modeling of Polymers - Modern Methodologies in Organic Chemistry - Photochemistry and Photophysics - Pre-College Chemical Education - Structure and Dynamics at Fluid Interfaces - Symposium Honoring D.H. Busch - Technology Transfer in Small Business - Undergraduate Symposium GENERAL SESSIONS - Analytical - Inorganic - Biochemistry - Organic - Computers in Chemistry - Physical - Environmental - Polymer PARTIAL LIST OF INVITED SPEAKERS - D. H. Busch - James E. Mark - Leo Paquette - David Campbell - Paul Marshall - Lawrence Pratt - Harvey J. Clewell, III. - Ronald P. Mason - T. V. Rajanbabu - Emanuel Giannelis - Wayne Mattice - Paul Schoen - Mark Gordon - David R. Mattie - Sherwin Singer - Bernie Kirtman - Doug Neckers - Samuel Stupp - Joe Lichtenhan - Geoffry Ozin - Don Truhlar MAIL ABSTRACTS TO: FAX OR EMAIL TITLES ASAP TO PROF. JOHNSON AT: Prof. David Johnson Department of Chemistry Fax: (513) 229-2635 University of Dayton E-Mail: johnson@udavxb.oca.udayton.edu Dayton, OH 45469-2357 OBTAIN ABSTRACT FORMS FROM ACS: - by calling: 1-800-227-5558 (press 9-4-0) - by writing: American Chemical Society 1155 Sixteenth Street, N.W. Washington, D.C. 20036 - via the World-Wide Web: htpp:January 18, 1996/www.acs.org/memgen/meetings/abrqst.htm OTHER MEETING NOTABLES CAREER DEVELOPMENT AND EMPLOYMENT AIDS - Regional Employment Clearing House - Workshops by ACS Career Services - Younger Chemists Committee Career Development Programs SPECIAL EVENTS - Banquet with keynote address by Shuttle Astronaut and Materials Scientist Captain Cady Coleman - Sci-Mix & Evening with Exhibitors - Unveiling of Thomas Midgley Exhibit - ACS Program: Science with a Scientist TOURIST ATTRACTIONS - US Air Force Museum and Imax Theater - Carillon Park Historic Buildings - Oregon District & Courthouse Square - Fort Ancient Indian Mounds - Kings Island Amusement Park EXPOSITION A scientific and educational exposition of equipment, instruments, and publications will be held concurrently with the meeting. Manufacturers, distributors, and publishers wishing to exhibit should contact the exhibits chairman: Dr. Tom Cooper WL/MLPJ, Builing 651 Voice: (513) 255-4555 x-3155 3005 P Street, Suite 1 FAX: (513) 255-1128 WPAFB, OH 45433-7702 e-mail: coopertm@ml.wpafb.af.mil PROGRAM CO-CHAIRS: Prof. David Johnson Dr. Ruth Pachter Department of Chemistry WL/MLPJ, Bldg 651 University of Dayton 3005 P St., Suite 1 Dayton, OH 45469-2357 Wright-Patterson AFB, OH 45433-7702 Voice: (513) 229-2947 Voice: (513) 255-6671 x3158 FAX: (513) 229-2635 FAX: (513) 255-3717 johnson@udavxb.oca.udayton.edu pachterr@ml.wpafb.af.mil From JUNG@Jetson.UH.EDU Thu Jan 18 16:04:59 1996 Received: from Sumtoi.UH.EDU for JUNG@Jetson.UH.EDU by www.ccl.net (8.6.10/950822.1) id PAA29855; Thu, 18 Jan 1996 15:50:43 -0500 From: Received: from Jetson.UH.EDU by Jetson.UH.EDU (PMDF V5.0-5 #8380) id <01I05R5RI5QW8Y63Z3@Jetson.UH.EDU> for chemistry@www.ccl.net; Thu, 18 Jan 1996 14:50:35 -0600 (CST) Date: Thu, 18 Jan 1996 14:50:34 -0600 (CST) Subject: Help: compare AM1, MM2 and ab initio. Help!!! To: chemistry@www.ccl.net Message-id: <01I05R5RIFE28Y63Z3@Jetson.UH.EDU> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear CCLer I tried to get ground state geometries of EE, EZ, and ZZ of 1,5-cylooctadiene from AM1 under Dos version of MOPAC 7.0. I want to compare them to the ab initio results of these geometries, but both results are quite different. Relative energies from both calculation are ZZ Geometry | | EE geometry ------------------------------------------------------------------- twisted boat half boat chair | E,Z | Chair twisted AM1 1.74 1.18 0.0 25.72 23.16 Ab initio 0.0 2.8 2.0 12.0 20.1 28.1 MM2 0.96 ** 0.0 35.52 28.24 ------------------------------------------------------------------- Ab initio calc from Shimizu T., Iwata K. Kamigata N. and S. Ikata, J. chem. Research, 436-437 (1994) MM2 calc from PC Model 5.0 under the pentium PC. I am still working on these system. If you have any comment about this, please don't hesitate. Thanks in advance. PS: I would like to have a manual of mopac 7.0 and some data and any data of cyclic system which is containing silicon atom on there Daniel Jung Dept of Chemistry University of Houston From owner-chemistry@ccl.net Thu Jan 18 16:35:00 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id QAA00471; Thu, 18 Jan 1996 16:20:02 -0500 Received: from gatekeeper.tripos.com for vandyke@nova.tripos.com by bedrock.ccl.net (8.7.1/950822.1) id QAA00605; Thu, 18 Jan 1996 16:19:59 -0500 (EST) Received: (from news@localhost) by gatekeeper.tripos.com (8.6.12/8.6.12) id PAA21283 for ; Thu, 18 Jan 1996 15:19:40 -0600 Received: from tripos.tripos.com(192.160.145.1) by gatekeeper.tripos.com via smap (V1.3) id sma021280; Thu Jan 18 15:19:20 1996 Received: from nova.tripos (nova.tripos.com [192.160.145.36]) by tripos.tripos.com (8.6.12/8.6.12) with SMTP id PAA26152 for ; Thu, 18 Jan 1996 15:19:30 -0600 Received: by nova.tripos (920330.SGI/5.6) id AA29203; Thu, 18 Jan 96 15:19:09 -0600 Date: Thu, 18 Jan 96 15:19:09 -0600 From: vandyke@nova.tripos.com (Chris Van Dyke) Message-Id: <9601182119.AA29203@nova.tripos> To: CHEMISTRY@ccl.net Subject: SPL Training Course and Conference Tripos, Inc. cordially invites you to attend a special SPL (SYBYL Programming Language) Training Course and Conference to be held in Boston, MA on April 10-11, 1996. Wed. April 10: SPL Training Course - A one day introduction to writing scripts with SPL Thurs. April 11: SPL Conference - Scientists from around the country will demonstrate their own applications of SPL. Attendees will receive copies of all scripts presented during the session. Advance registration is required for each session. For more information, please call Marthellen Cain at (314) 647-1099, or by E-mail at mcain@tripos.com. From watts@chet.medc.umn.edu Thu Jan 18 18:20:01 1996 Received: from i2.medc.umn.edu for watts@chet.medc.umn.edu by www.ccl.net (8.6.10/950822.1) id SAA02309; Thu, 18 Jan 1996 18:10:37 -0500 Received: (from watts@localhost) by i2.medc.umn.edu (8.6.12/8.6.9) id RAA07533; Thu, 18 Jan 1996 17:08:46 -0600 Date: Thu, 18 Jan 1996 17:08:45 -0600 (CST) From: Chuck Watts To: chemistry@www.ccl.net Subject: FF derivatives Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLer's- I am currently trying to write some MM/MC/MD code and would appreciate it if anybody has a reference for the correct first and second order derivatives for a simple first generation forcefield such as AMBER or MM2 so that I can check my derivations. Thanks, Charles R. Watts ************************************ Department of Medicinal Chemistry * Leadership is getting * College of Pharmacy * someone to do what they * University of Minnesota * don't want to do, * 8-101 HSUF * to achieve what they * 308 Harvard St. SE. * want to achieve. * Minneapolis, MN 55455 * * Phone: (612) 624-5486 * -Tom Landry * Fax: (612) 626-4429 * * E-Mail: watts004@128.101.118.21 ************************************ From xiaopeng@astro.ocis.temple.edu Thu Jan 18 21:20:03 1996 Received: from astro.ocis.temple.edu for xiaopeng@astro.ocis.temple.edu by www.ccl.net (8.6.10/950822.1) id VAA03920; Thu, 18 Jan 1996 21:17:43 -0500 Received: (from xiaopeng@localhost) by astro.ocis.temple.edu (8.7.1/8.7.1) id VAA07524; Thu, 18 Jan 1996 21:17:43 -0500 (EST) Date: Thu, 18 Jan 1996 21:17:43 -0500 (EST) From: Peking To: ccl Subject: Re: G92 and G92 bugs!!!! Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, Dear nettlers, I posted a question about G94 IRC calculation and got several suggestion. However, the problem still can not be solved. Here is my further calculation and the result I got I rerun the calculation in G92 and still got problem. I attached the original of my input file and the error message here. Please help me to overcome this difficulty :)--- Thanks in advance!!!! %chk=ts5_am_sto_3-21g_gau_92_631 # rhf/6-31g(d) fopt(calcfc, ts,) Test SPARTAN EXPORTED SUN JAN 14 09:55:20 1996 spartan 3-21g* result 0 1 C C,1,R2 H,1,R3,2,A3 H,1,R4,2,A4,3,D4,0 H,1,R5,2,A5,3,D5,0 C,2,R6,1,A6,3,D6,0 H,2,R7,1,A7,6,D7,0 C,6,R8,2,A8,1,D8,0 Cl,7,R9,2,A9,1,D9,0 H,8,R10,6,A10,2,D10,0 H,8,R11,6,A11,10,D11,0 H,8,R12,6,A12,10,D12,0 Variables: R2=1.51554149 R3=1.0795374 R4=1.08218159 R5=1.08204159 R6=1.27737387 R7=1.08395249 R8=1.43892112 R9=2.50452271 R10=1.07578948 R11=1.09586997 R12=1.09208333 A3=112.17404914 A4=109.72969028 A5=105.02337186 A6=127.6229393 A7=118.44653687 A8=149.19812154 A9=92.67676259 A10=115.40813857 A11=104.82973432 A12=107.43881695 D4=-122.44010989 D5=119.53093031 D6=-0.18895215 D7=-179.25987117 D8=-100.48074453 D9=93.00730498 D10=-165.75256864 D11=125.71477728 D12=-124.57001812 --link1-- %chk=ts5_am_sto_3-21g_gau_92_631 %chk=ts5_am_sto_3-21g_gau92_631 # rhf/6-31g(d) freq guess=read geom=checkpoint verify the stationary point 0 1 --link1-- # rhf/6-31g(d) IRC=(rcfc, stepsize=10, maxpoint=20) guess=read geom=checkpoint test ran IRC to see if the TS gotten from LST and TS optimized saddle point connects the starting material to the product. 0 1 the error message this time is OPERATION ON FILE OUT OF RANGE FILEIO: IOPER =2 IFILNO(1)= 575 LEN= 679948 IPOS= 0 Q=806230296 xiaopeng ======================================================= Chemistry Graduate student 215-2047149(office) 215-5357188(home) xiaopeng@astro.ocis.temple.edu ====================================================== From tang@Xtended.chem.cornell.edu Thu Jan 18 21:50:04 1996 Received: from CHEMRES.CHEM.CORNELL.EDU for tang@Xtended.chem.cornell.edu by www.ccl.net (8.6.10/950822.1) id VAA04039; Thu, 18 Jan 1996 21:35:51 -0500 From: Received: from XTENDED.CHEM.CORNELL.EDU by CHEMRES.CHEM.CORNELL.EDU with SMTP (1.36.108.10/15.6) id AA02581; Thu, 18 Jan 1996 21:33:49 -0500 Received: (from tang@localhost) by Xtended.chem.cornell.edu (8.7.1/8.7.1) id VAA04124; Thu, 18 Jan 1996 21:32:48 -0500 Date: Thu, 18 Jan 1996 21:32:48 -0500 Message-Id: <199601190232.VAA04124@Xtended.chem.cornell.edu> To: xiaopeng@astro.ocis.temple.edu Cc: chemistry@www.ccl.net In-Reply-To: Peking's message of Thu, 18 Jan 1996 21:17:43 -0500 (EST) Subject: CCL:G:G92 and G92 bugs!!!! Hi, there, I notice you run IRC after a freq. job, then why don't you read in the computed force constants, istead of starting it over a junky initial hessian? Good luck. Huang TANG From cscwyt@leonis.nus.sg Thu Jan 18 23:35:05 1996 Received: from sable.nus.sg for cscwyt@leonis.nus.sg by www.ccl.net (8.6.10/950822.1) id XAA04775; Thu, 18 Jan 1996 23:20:38 -0500 Received: from leonis.nus.sg (leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.6.10/8.6.9) with ESMTP id MAA25423 for ; Fri, 19 Jan 1996 12:20:12 +0800 Received: (from cscwyt@localhost) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) id MAA15454; Fri, 19 Jan 1996 12:19:36 +0800 Date: Fri, 19 Jan 1996 12:19:36 +0800 From: Wong Yat-Ting Message-Id: <199601190419.MAA15454@leonis.nus.sg> To: chemistry@www.ccl.net Subject: Gorson Conference on Computational Chemistry Cc: cscwyt@leonis.nus.sg Dear Colleagues, I am looking for information, registration procedure, time, schedule, etc, for the Gordon Conference on Computational Chemistry in 1996. Can anyone help me with this ? Thanks. Regards, Yat-Ting Wong cscwyt@nus.sg