From vkitzing@silia.mpimf-heidelberg.mpg.de Mon Sep 22 02:25:48 1997 Received: from otto.mpimf-heidelberg.mpg.de for vkitzing@silia.mpimf-heidelberg.mpg.de by www.ccl.net (8.8.3/950822.1) id CAA18532; Mon, 22 Sep 1997 02:00:21 -0400 (EDT) Received: from silia.mpimf-heidelberg.mpg.de by otto.mpimf-heidelberg.mpg.de (4.1/SMI-4.1) id AA22180; Mon, 22 Sep 97 08:00:02 +0200 Received: by silia.mpimf-heidelberg.mpg.de (SMI-8.6/SMI-SVR4) id IAA14439; Mon, 22 Sep 1997 08:01:29 +0200 Date: Mon, 22 Sep 1997 08:01:29 +0200 From: vkitzing@silia.mpimf-heidelberg.mpg.de (Eberhard von Kitzing) Message-Id: <199709220601.IAA14439@silia.mpimf-heidelberg.mpg.de> To: chemistry@www.ccl.net, leone.spiccia@sci.monash.edu.au Subject: Re: CCL:constraints and newton raphson minimizer X-Sun-Charset: US-ASCII Dear CCLler, >I want to know everything about implementation of constraints in a programm >that uses the full matrix newton raphson minimizer, literature, >mathematics... You could use the Lagrange multiplier Method (see Goldstein, Mechanics). Eberhard von Kitzing ------------------------------------------------------------------------- Eberhard von Kitzing Abteilung Zellphysiologie Max-Planck-Institut fuer Medizinische Forschung Jahnstr. 29, D69120 Heidelberg, FRG FAX : +49-6221-486 459 (work) Tel.: +49-6221-486 467 (work) Tel.: +49-6221-385 129 (home) internet: vkitzing@silia.mpimf-heidelberg.mpg.de http://sunny.mpimf-heidelberg.mpg.de/people/vkitzing/ From zannavi@orbit.kaist.ac.kr Mon Sep 22 04:25:52 1997 Received: from orbit.kaist.ac.kr for zannavi@orbit.kaist.ac.kr by www.ccl.net (8.8.3/950822.1) id EAA18996; Mon, 22 Sep 1997 04:19:19 -0400 (EDT) Received: from localhost (zannavi@localhost) by orbit.kaist.ac.kr (8.8.5/8.8.5) with SMTP id RAA22252; Mon, 22 Sep 1997 17:22:07 +0900 Date: Mon, 22 Sep 1997 17:22:06 +0900 (KST) From: Son Sang-kil To: Comp-Chem-Lists cc: prs@organik.uni-erlangen.de, thda0531@argon.chem.tu-berlin.de, ugliengo@ch.unito.it Subject: Re:PPro vs. Pentium II Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Sorry, I missed an important thing. In Intel machine, I used Linux Kernel 2.0.30 as OS. I tried to calculate some examples using Gaussian94 Revision D.4. 1. #N b3p86/gen 5d freq : ClO2 calculation using 79 basis Pentium Pro 200MHz : 256 mins Pentium II 233MHz : 192 mins CrayT3E (DEC Alpha EV5.6 450MHz, 900MFLOPS, not parallelized) : 39 mins 2. #N b3p86/gen 5d opt=z-matrix : Cl2O calculation using 131 basis Pentium 133MHz : 336 mins Pentium Pro 200MHz : 149 mins Pentium II 233MHz : 130 mins CrayT3E (DEC Alpha EV5.6 450MHz, 900MFLOPS, not parallelized) : 56 mins ----------------------------------------------------------------------- Son, Sang-kil zannavi@orbit.kaist.ac.kr \\____// (. .) | Quantum Chemistry Laboratory | " | | Dept. of Chemistry, KAIST, South Korea CC|___/CCC http://cmsrisc.kaist.ac.kr/qclab/ U ----------------------------------------------------------------------- From elewars@alchemy.chem.utoronto.ca Mon Sep 22 14:25:54 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id NAA21907; Mon, 22 Sep 1997 13:47:26 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id NAA04662 for chemistry@www.ccl.net; Mon, 22 Sep 1997 13:47:26 -0400 (EDT) Date: Mon, 22 Sep 1997 13:47:26 -0400 (EDT) From: "E. Lewars" Message-Id: <199709221747.NAA04662@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: LCAO METHOD, HISTORY--SUMMARY 1997 Sept 22 On Sept 17 I asked: > Hello, Does anyone know who first used the LCAO method of approximating > molecular orbitals, and in what year? It must have been in 1926, 1927, > or 1928. I suspect that Lennard-Jones was not actually the first. > Thanks > E. Lewars > ======= These are the replies I got. It seems that Heitler and London's 1927 calcs on H2 were in the spirit of VB rather than MO calculations (Andrew Pudzianowski, #4). Thus the priority evidently goes to Finkelstein and Horowitz (1928) and Mulliken (1926 and subsequent years), which latter systematized and explored the LCAO approach thoroughly. Hund (I think he is still alive, aged 101*) also used the method (1928). The terms _orbital_ and _LCAO_ are evidently due to Mulliken. Roothans contribution (1951) was to propose applying the LCAO method to the Hartree-Fock equations, thus transforming them from a problem in differential equations, which no one understands, to a problem in linear algebra, which everyone understands. * W. Kutzelnigg, "Fredrich Hund and Chemistry" Ang Chem Int Ed Engl, 35 (1996) 573-586). -- Thanks very much to all who offered me information on this matter. E. Lewars ========================================= #1 Hi, I believe it was Heitler and London's calculations on the hydrogen molecule where they made use of hydrogen atomic orbitals (Z. Phys. 44, 455, 1927). The technique was formalized by Mulliken in 1935 and introduced the terminology LCAO (JCP 3, 375, 1935). best regards, Kirk -- Kirk A. Peterson Assistant Professor Affiliate Senior Research Scientist Department of Chemistry & Theory, Modeling, and Simulation Washington State University Environmental Molecular Sciences Laboratory Richland, WA Pacific Northwest National Laboratory Office: (509) 375-6350, (509) 372-7282 Fax: (509) 375-6631 kirk.peterson@pnl.gov http://www.tricity.wsu.edu/~kipeters/ =========== #2 >From boufer@cennas.nhmfl.gov Thu Sep 18 06:49:10 EDT 1997 Date: Thu, 18 Sep 1997 06:49:06 -0400 (EDT) >From: Ahmed Bouferguene X-Sender: boufer@cennas To: "E. Lewars" Subject: Re: CCL:LCAO--HISTORY Hi, I think the first treatment was to Heitler and London (Hydrogen molecule) and it was in 1927 (Z. Physik 44, 455 (1927)). Ahmed Bouferguene ==================== #3 >From sichelj@UMoncton.ca Thu Sep 18 08:48:17 EDT 1997 Date: Thu, 18 Sep 1997 09:49:59 -0300 (ADT) >From: "J. Sichel" Subject: Re: CCL:LCAO--HISTORY To: "E. Lewars" Cc: chemistry@www.ccl.net According to Levine's Quantum Chemistry (4th edn p.357): The [LCAO] trial function [for H2] was first used by Finkelstein and Horowitz in 1928. Unfortunately he does not give a journal reference. John Sichel Universit=E9 de Moncton, NB, Canada ============== #4 >From PUDZIANA@bms.com Thu Sep 18 10:10:22 EDT 1997 >From: PUDZIANA@bms.com Date: Thu, 18 Sep 1997 10:11:55 -0500 (EST) Subject: LCAO origins To: elewars@alchemy.chem.utoronto.ca Errol - As far as I know, Robert Mulliken originated both the orbital terminology (i.e., referring to functions as orbitals) and the term LCAO itself, as well as the general strategy of using LCAO to construct approximations to molecular wave functions. The pertinent references here would be Phys. Rev. 41, 49 (1932) and J. Chem. Phys. 3, 375 (1935). Others had used linear combinations involving AO's, e.g., Heitler and London [Z. Phys. 44, 455 (1927)] and Sugiura [Z. Phys. 45, 484 (1927)], but this was in the context of what we now call VB calculations on the H2 molecule and the atomic functions entered the treatment as products, i.e., not in linear sums of individual functions centered on one atom each. Thus, I think Mulliken has the real priority here. Regards, Andrew Pudzianowski Andrew T. Pudzianowski,Ph.D. Bristol-Myers Squibb PRI Box 4000 * "I used to shave with Ockham's Razor, Princeton NJ 08543-4000 * but I kept on getting Dedekind cuts." (609) 252-4248 * (609) 252-6030: fax * ATP (1997) pudziana@bms.com * ==================== #5 >From adler@alrc.doe.gov Thu Sep 18 11:26:33 EDT 1997 >From: "Thomas A Adler" Organization: Albany Research Center, DOE To: "E. Lewars" Date: Thu, 18 Sep 1997 08:25:34 PST Subject: Re: CCL:LCAO--HISTORY Priority: normal Pauling and Wilson in their book refer to the following papers about the method of molecular orbitals: F. Hund, Z. f. Phys. 51, 759 (1928) and R. S. Mulliken, Phys. Rev. 32. 186, 761 (1928). Thomas A. Adler Albany Research Center, Department of Energy 1450 Queen Avenue, SW Albany OR 97321-2198 E-mail: adler@alrc.doe.gov (541) 967-5853 ======== #6 >From martine@pleiades Thu Sep 18 11:36:23 EDT 1997 Date: Thu, 18 Sep 1997 08:35:02 -0700 >From: Eric Martin To: elewars@alchemy.chem.utoronto.ca Subject: LCAO Hello E. I believe it was Roothan, but I don't have any reference books here at home. However, looking up his name in a QM book is likely to confirm (or contradict) it. Cheers, Eric -- Eric Martin martine@chiron.com 4560 Horton St., Emeryville, CA 94608 (510)923-3306, FAX (510)923-3360 ====== #7 >From ryszard@lisa.moldyn.com Fri Sep 19 21:25:59 EDT 1997 Date: Thu, 18 Sep 1997 05:57:28 -0700 >From: Ryszard Czerminski To: "E. Lewars" Subject: Re: CCL:LCAO--HISTORY As far as I remember it was W. Heitler doing calculations for H2 or H2+ around the time you mentioned... Ryszard Czerminski phone : (617)354-3124 x 13 Moldyn, Inc. fax : (617)491-4522 955 Massachusetts Avenue e-mail: ryszard@moldyn.com Cambridge MA, 02139-3180 or ryszard@photon.com == From D.van.der.Spoel@chem.rug.nl Thu Sep 18 07:25:01 1997 Received: from mailhost.rug.nl for D.van.der.Spoel@chem.rug.nl by www.ccl.net (8.8.3/950822.1) id HAA23274; Thu, 18 Sep 1997 07:10:55 -0400 (EDT) From: Received: from rugch4.chem.rug.nl by mailhost with SMTP (XT-PP) with ESMTP; Thu, 18 Sep 1997 13:11:03 +0200 Received: from rugmd20 by rugch4.chem.rug.nl (NAA29244); Thu, 18 Sep 1997 13:10:00 +0200 (DST) Received: (from spoel@localhost) by rugmd20 (950413.SGI.8.6.12/950213.SGI.AUTOCF) id NAA13901 for chemistry@www.ccl.net; Thu, 18 Sep 1997 13:09:49 +0200 Message-Id: <199709181109.NAA13901@rugmd20> Subject: Perf. of Alpha vs. R10k To: chemistry@www.ccl.net Date: Thu, 18 Sep 1997 13:09:45 +0200 (MDT) Reply-To: D.van.der.Spoel@chem.rug.nl X-Mailer: ELM [version 2.4 PL25] Content-Type: text Hi Netters. I have recently started working in a group where DEC Alpha machine and SGIs are used. People tell me that the Alpha's are 2 to 6 times faster than the SGIs. However when I try it on my MD code, I find that the R10k (Indigo) is about 30 % faster than a DEC Alpha @ 400 MHz. I use the following compile options: (SGI) -n32 -r10000 -mips4 -O3 -OPT:IEEE_arithmetic=3 -SWP:loop_overhead \ -INLINE:=ON -LNO:opt=1 -LNO:ou_further=3 \ -OPT:Olimit=0:roundoff=3:alias=typed \ -GCM:aggressive_speculation -GCM:array_speculation \ -OPT:cray_ivdep=TRUE (DEC) -fast -O5 -inline speed -tune host -math_library fast -non_shared \ -speculate all -unroll 2 Timings for my MD code are about 23 s on SGI vs 31 s on DEC. Can anyone point me to compiler options or tools on the Alpha to increase performance, or should I conclude that the high performance of the Alpha is just a marketing hype. Thanks, David. ________________________________________________________________________ Dr. Ir. David van der Spoel Biomedical center, Dept. of Biochemistry s-mail: Husargatan 3, Box 576, 75123 Uppsala, Sweden phone: 46 18 471 4205 fax: 46 18 511 755 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From gadre@chem.unipune.ernet.in Thu Sep 18 07:25:09 1997 Received: from relay3.UU.NET for gadre@chem.unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id HAA23286; Thu, 18 Sep 1997 07:14:18 -0400 (EDT) Received: from naveen.ncst.ernet.in by relay3.UU.NET with SMTP (peer crosschecked as: naveen.ncst.ernet.in [202.41.110.35]) id QQdhng24440; Thu, 18 Sep 1997 07:11:13 -0400 (EDT) Received: from iucaa (iucaa.ernet.in [144.16.31.4]) by naveen.ncst.ernet.in (8.6.12/8.6.6) with SMTP id QAA14243 for ; Thu, 18 Sep 1997 16:44:25 +0530 Received: from unipune.ernet.in by iucaa (5.65v3.2/SMI-4.1) id AA25259; Thu, 18 Sep 1997 16:33:43 +0500 Received: from chem.unipune.ernet.in by unipune.ernet.in (8.8.5/UNIPUNE-MAILHUB(02.04.97)) id QAA07258; Thu, 18 Sep 1997 16:31:40 -0500 (GMT) Received: by chem.unipune.ernet.in (8.7.5/SMI-SVR4) id QAA02183; Thu, 18 Sep 1997 16:42:15 -0500 Date: Thu, 18 Sep 1997 16:42:15 -0500 From: gadre@chem.unipune.ernet.in (Prof. Shridhar R. Gadre) Message-Id: <199709182142.QAA02183@chem.unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: XII ICCCRE : Last call to join! Status: RO Content-Length: 7118 Dear Computational Chemists : This message is to remind you that there are a few time slots still available in some of the sessions of the XII International Conference on Computers in Chemical Research and Education (XII ICCCRE) to be held in Pune from January 5-9, 1997. We are hoping to have several facets of this interesting discipline represented at the conference. If you are interested in presenting a paper during this conference, please send your registration form (enclosed) to me ASAP. The deadline (especially extended) for l for receipt of abstracts and registration fees is October 30, 1997. Please send abstracts to: Professor Shridhar R. Gadre Department of Chemistry Pune University Pune-411007. INDIA. e-mail : gadre@unipune.ernet.in gadre@parcom.ernet.in fax : 0091-212-351728. We hope to see you at the meeting! TENTATIVE PROGRAM : ORAL PRESENTATIONS. XII International Conference on Computers in Chemical Research and Education ( XII ICCCRE ) University of Pune Pune-411007. INDIA. January 5-9, 1997. Sessions I and II : Quantum Chemical Methods. 1) N. C. Handy, Cambridge, U.K. New Density Functionals. 2) D. R. Salahub, Montreal, Canada. ** Title to be announced ** 3) H. F. Schaefer, Georgia, U.S.A. Mechanism of the ethyl radical reaction with molecular oxygen : The Rosetta stone of combustion chemistry? 4) J. J. P. Stewart, Colorado, U.S.A. Calculation of electronic structure of proteins using semiempirical methods 5) H. Nakatsuji, Kyoto, Japan. SAC-CI method : Theoretical aspects and some recent topics. 6) K. Raghavachari, New Jersey, U.S.A. Structures and Energies of carbon clusters : Performance of ab initio and density functional methods. 7) K. Hirao, Tokyo, Japan. Molecular Orbital Theory vs. Valence Bond Theory 8) S. Iwata, Okazaki, Japan. ** Title to be announced ** 9) M. Zerner, Florida, U.S.A. ** Title to be announced ** 10) A. Goursot, Montpellier, France. ** Title to be announced ** 11) E. D. Jemmis, Hyderabad, India. ** Title to be announced ** 12) S. Pal, Pune, India. ** Title to be announced ** 13) S.N. Datta, Mumbai, India Theoretical investigation of the electron transfer processes involved in the Z-scheme of photosynthesis in green plants Sessions III and IV: Computers in Chemical Education, Interfacing and Networking. 1) C. H. Middlecamp, Madison, U.S.A. Teaching general chemistry using the world wide web : Multimedia innovation and pedagogy. 2) M. Zimmer, New London, U.S.A. Incorporating computational chemistry through-out the chemistry curriculum. 3) I. Ugi, Munchen, U.S.A. The multicomponant reactions, their libraries and their mathematically oriented computer assisted methods - a recent progress in this chemistry and its educational aspects. 4) M. L. Swift, Washington, U.S.A. Teaching and learning chemistry using computers. 5) K. M. Akhmedly, Baku,Germeny. Incorrect backward problems in chemistry and ways of their adequate solution finding. 6) J.J. Gosper, Uxbridge, UK Re_View and the WWW as a Basis for Exploring Chemical Phenomena; A new tool in teaching. 7) D. Ryan, Hempsted, U.S.A. Looking for Gomberg's hexaphenylethane : molecular modelling and organic synthesis in the organic lab course. 8) R. Viswanathan, Beloit, U.S.A. An electronic laboratory notebook for field use in chemistry : Flexible and portable data acquisition system based on a personal digital assiatant (PDA) interfaced to a digital multimeter (DMM) 9) P. Lykos, Illnois, U.S.A. ** Title to be announced ** 10) V. Verchinine, Omsk, Russia. Problem of specific software for higher-educational course on analytical chemistry. 11) H. Hosoya, Tokyo, Japan What can be taught and what cannot be taught with computers in chemical education. 12) V. I. Vershinin, Omsk, Russia Problems of specific software for higher-educational course on analytical chemistry Sessions V and VI : Molecular Modeling, Simulations and Dynamics. 1) U. Bohme, Freiberg, Germany. Structure and reactivity of four membered titanacycles. 2) F. Burden, Clayton, Austrellia. The use of simple molecular structure representations in quantitative structure-activity relationships as applied to the screening of large databases. 3) C. Cramer, Minneapolis, U.S.A. (?) Modeling structure and reactivity in aqueous and organic solvents 4) Vetrivel ** Title to be announced ** 5) D. Pavel, Australia. Computer simulation study of thermotropic liquid-crystalline aromatic polyesters. 6) D. Janezic, Hajdrihova, Slovenia. Long time step MD simulations of macromolecules using split integration symplectic method. 7) N. Sathyamurthy, Kanpur Time-dependent quantum mechanics in chemistry 8) B. Jayaram ** Title to be announced ** 9) F.A. Gianturco Modelling the dynamics of cluster fragmentations: The rare gas examples 10) B. L. Tembe ** Title to be announced ** 11) M. Rami Reddy, San Diego, U.S.A. Rapid estimation of relative binding affinities : Applications to the rational design of HIV1 protease and fructose-1,6- bisphosphatase inhibitors 12) M. J. Field, Grenoble, France Molecular simulation studies using hybrid quantum-mechanical/ molecular mechanical and fluctuating charge potentials Sessions VII and VIII: New methods and algorithms, artificial intelligence, neural networks etc. 1) J. Doucet, Paris New tools in spectrum simulations: topology, topography and neural networks in C-13 NMR. 2) K. Varmuza, Vienna, Austria Automatic Recognition of chemical structures from MS and IR spectra by methods from chemometrics and computer chemistry. 3) C. Laurenco, Montpellier Computer-aided organic synthesis planning: the RESYN project 4) M. Novic, Ljubljana, Slovenia New structure code for artificial neural network modelling of chemical properties 5) M. Pompe, Ljubljana, Slovenia Prediction of gas-phase chromatographic retention indices of different terpenoids 6) G. Sello, Milano Reaction classification by similarity: the influence of steric hindrance 7) A. P. Rendell, Canberra Hybrid quantum mechanical/molecular mechanical calculations using Fujitsu parallel supercomputers 8) S. R. Gadre, Pune Intermolecular interactions via electrostatic potential topography 9) S. Ramasesha, Bangalore, India ** Title to be announced ** 10) S. P. Bhattacharyya Natural algorithms and problem-solving in chemicar research 11) M. Marsili, L'Aquila, Italy Statistical predictive models in chemistry and biochemistry using the SPECTRE system 12) J. Zupan, Ljubljana, Slovenia New structure code for artificial neural network modeling of chemical properties From gadre@chem.unipune.ernet.in Thu Sep 18 07:25:21 1997 Received: from relay2.UU.NET for gadre@chem.unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id HAA23280; Thu, 18 Sep 1997 07:12:37 -0400 (EDT) Received: from naveen.ncst.ernet.in by relay2.UU.NET with SMTP (peer crosschecked as: naveen.ncst.ernet.in [202.41.110.35]) id QQdhng25261; Thu, 18 Sep 1997 07:11:51 -0400 (EDT) Received: from iucaa (iucaa.ernet.in [144.16.31.4]) by naveen.ncst.ernet.in (8.6.12/8.6.6) with SMTP id QAA14346 for ; Thu, 18 Sep 1997 16:45:24 +0530 Received: from unipune.ernet.in by iucaa (5.65v3.2/SMI-4.1) id AA19916; Thu, 18 Sep 1997 16:34:39 +0500 Received: from chem.unipune.ernet.in by unipune.ernet.in (8.8.5/UNIPUNE-MAILHUB(02.04.97)) id QAA07262; Thu, 18 Sep 1997 16:32:36 -0500 (GMT) Received: by chem.unipune.ernet.in (8.7.5/SMI-SVR4) id QAA02186; Thu, 18 Sep 1997 16:43:11 -0500 Date: Thu, 18 Sep 1997 16:43:11 -0500 From: gadre@chem.unipune.ernet.in (Prof. Shridhar R. Gadre) Message-Id: <199709182143.QAA02186@chem.unipune.ernet.in> To: CHEMISTRY@www.ccl.net Status: RO Content-Length: 12645 ********************************************************************* XII International Conference on Computers in Chemical Research and Education (XII ICCCRE) SECOND ANNOUNCEMENT ********************************************************************* It is our pleasure to invite you to the XII International Conference on Computers in Chemical Research and Education (ICCCRE) which is being organised at University of Pune, India from January 5 to 9, 1998. We are happy to inform you that we have received excellent response from all over the world and many eminent scientists have agreed to participate in the conference. Some of the speakers who have already accepted our invitation are : Professor/Dr. A. L. Parrill-Baker, S.P. Bhattacharyya, C.J. Cramer, E.R. Davidson, M.J. Field, S.R. Gadre, F.A. Gianturco, K. Hirao, S. Iwata, R.S. Lamba, H.P. Luthi, P. Lykos, A.R. Moll, M. Marsili, C. Middlecamp, K. Raghavachari, M. Rami Reddy, A.P. Rendell, S. Ramasesha, H.F. Schaefer III, N. Sathyamurthy, J.J.P. Stewart, W. Torop, I.K. Ugi, R. Viswanathan, N. Yathindra, S.E. Yoo, M.C. Zerner et al. The list is still expanding ! The tentative program of the conference is given below. Date 9.00-12.00 13.00-15.00 15.30-18.00 Invited + Contributed Poster Session Invited + Contributed Lectures Lectures Jan 5 T1 P1 T2 Jan 6 T2 P2 T3 Jan 7 T3 P3 Excursion Jan 8 T4 P4 T5 Jan 9 T4 P5 T6 The topics listed above are as follows. T1 : Semi-Empirical, Ab initio and Density Functional Methods T2 : Electronic journals, Publishing, Conferencing and Networks T3 : Molecular modeling, Quantitative structure-Activity Relationship T4 : Computers in Chemical Education T5 : Artificial intelligence, Chemometrics, Neutral networks and their chemical applications T6 : New Algorithms and Techniques in computational chemistry and parallel computing P1 : Topics covered under T1. P2 : Topics under T3. P3 : Topics discussed in T2 and T5. P4 : Topics under T6. P5 : Topics covered in T4. On three days, there may be evening lectures from 19:30 to 20:30. *********************************************************************** Award Announcement : *********************************************************************** To commemorate the Golden Jubilee of India's Independence we are pleased to announce TWO prizes, one each in the category of contributed lectures and posters for the best presentation. ************************************************************************ Information on Abstracts : Abstracts for invited talks/contributory presentations/posters should be submitted not later than September 30, 1997 to Dr. Shridhar R. Gadre Department of Chemistry University of Pune Pune-411 007. (INDIA) fax : 0091-212-351728 e-mail : gadre@unipune.ernet.in The printed area must be contained within a rectangle of size 234 x 156 mm (9.2" x 6.1"). Top 50 mm should be used only for title and Authors' name/s and address/es. For title, a font size of 14 in bold face is recommended. The name and address may be done in font size 12. Abstract should be preferably written in MS WORD or Mac WORD software (1.5 line spacing) using Times font with a font size of 10. In case of unavailability of WORD the abstract may be written using any software. The abstract should fit in one A4 size page. References denoted by superscript numbers in the text and should be listed at the end of the text using standard Chemical Abstracts Source Service Index (CASSI) terminology, followed by YEAR, VOLUME AND PAGE. Please note that abstracts will be reproduced directly from the authors' originals and hence 2 copies should be mailed without folding the paper. A book of abstracts of all oral and poster contributions will be distributed at the meeting. The registration fees for the participants from abroad are : US$ 300 for non-students and US$ 150 for students. The registration fees should be paid before September 30, 1997. The late registration fees are US$ 400 (non students) and US$ 200 (students) only upto October 30, 1997. Equivalent amount in British pounds, Deutsche marks or Japanese yens or of course, Indian Rupees is also acceptable. The fees are non-refundable. The registration fees should be paid by demand-draft /banker's draft in the name of "The Registrar, University of Pune" payable at the State Bank of India, Pune. Payment is also acceptable by visa and master card. Please contact us for fuller details before effecting the payment. The current exchange rate is approximately Rs.36 per US$. Travel : The participants are requested to book their flight arriving at Mumbai (Bombay) International airport. There are some domestic connecting flights from Mumbai to Pune. You should try to get such connecting flight (if available) to reach Pune. Upon your arrival at Pune (domestic) airport, arrangements will be made to carry you upto your Hotel/conference site. For the participants who do not have connecting flights from Mumbai to Pune, special arrangements may be made to provide ground transportation upto Pune. Our volunteers will be available on the airport to receive you if you send us your arrival schedule in advance (at least 30 days before the conference). For further information on Pune University and Pune city, you may visit the web site http://www.unipune.ernet.in http://www.unc.edu/~pune For travel information around Pune you may visit http://iucaa.iucaa.ernet.in/~snk/place1.html http://iucaa.iucaa.ernet.in/~snk/place2.html For travel with in Maharashtra State visit web sites http://spiderman.bu.edu/misc/india/places/indiastates/maharashtra.html http://www.clemson:edu/~nsankar/india/states/maharashtra.html http://wwwvms.utexas.edu/~savkar/rashtra.html Weather in Pune The maximum and minimum temperatures in Pune in January are around 27 and 7 degrees Celsius respectively. Normally there are no rains around this time and relative humidity is normally less than 40%. Hotels : The accommodation is arranged in various hotels in Pune. Your room may be booked in any of the following hotels. Please tell us your two preferences and we shall be happy to do the room booking for you. All hotels accept credit cards( at least VISA and MASTER CARD ). 1. Hotel Span Executive ; Revenue Colony, Shivaji Nagar, Pune-411005, India. (Facilities : Luxury rooms, hot and cold water with showers, channel music, television, round the clock service, pure vegetarian breakfast) Rates : about Rs.400/- or US$12 per person per day(with double occupancy) 2. Hotel Pride Executive ; 5, University Road, Shivajinagar, Pune-411005, India. This hotel belongs to a higher class. (Facilities : Excellent quality luxury rooms, hot and cold water with showers, channel music, television, round the clock service, breakfast, fruit basket, swimming pool) Rates : about Rs.2000/- or US$60 per person per day (with double occupancy). 3. Hotel Sahara ; Senapati Bapat Road, Pune-411 007, India. (Facilities : Luxury rooms, hot and cold water with showers, free shoe polishing, laundry service, channel music, television, round the clock service, pure vegetarian breakfast). Rates : about Rs.350/- or US$11 per person per day (on double occupancy basis). 4. Hotel Ranjit, 870/7 Bhandarkar Institute Road, Deccan Gymkhana, Pune-411 004. (Facilities : Round the clock service, laundry service, cold and hot water, doctor on call, breakfast, car rental, two-channel music) Rates : Rs.400/- or US$12 per person per day (with double occupancy). Sponsors for the Conference : University of Pune Council of Scientific & Industrial Research (CSIR), New Delhi Co-sponsors : National Chemical Laboratory (NCL), Pune Centre for Development of Advanced Computing(C-DAC), Pune HOPE TO SEE YOU IN PUNE IN JANUARY 1998 ! ... ----------------------------------------------------------------------- Deadline : Extension : Registration Fees for ICCCRE Dear Sirs : The last date of payment of Registration Fees for the conference (US$150 for students and $300 for others ) is now extended to September 30, 1997. This has been done keeping in mind numerous requests for allowing credit card payments. We have so far been unable to accept payment by credit cards. The payment is still to be made made by a Banker's draft drawn on any bank that has a branch in Mumbai (Bombay) payable to "The Registrar, University of Pune(ICCCRE)". The draft should be mailed to Professor S. R. Gadre Department of Chemistry University of Pune Pune-411007. INDIA. We have problems accepting CREDIT CARD payments at this moment. Your co-operation in this matter is solicited. Thanks and looking forward to meet you in Pune in January 1998! Shridhar Gadre, Convenor, XII ICCCRE. --------------------------------------------------------------------- XII International Conference on Computers in Chemical Research and Education (XII ICCCRE) University of Pune Pune-411 007. India. ---------------------------------------------------------------------- Those interested in attending may fill the following form urgently and send it to : Professor Shridhar R. Gadre Department of Chemistry University of Pune Pune-411 007 (India) fax : 0091-212-351728 0091-212-353899 This information is required by the Government of India so that processing of VISA papers is facilitated. Please send it at your earliest convenience. This proforma should be filled and faxed/mailed by AIR MAIL even by those invited speakers/participants who have earlier sent this information by e-mail. PERSONAL PARTICULARS OF FOREIGN SCHOLARS COMING TO INDIA Part-A 1. Full name : (expanding the initials) 2. Nationality : 3. Date and place of Birth : 4. Parentage : 5. Present Address : 6. Permanent Address : 7. Passport number, date : and place of issue and validity 8. Whether previously in India. If so, date and place of previous stay. 9. Occupation : 10. Purpose of visit : 11. Expected duration of stay : 12. Places in India likely to be visited or a copy of itinerary : 13. The name of the Indian Mission abroad at which the foreigner will apply for visit authorisation : 14. Source of funding and terms/conditions of funding/appointment : 15. Whether accompanied by spouse/ dependents and if, full personal particulars and source of funding should be indicated : 16. Support extended by the organizers (i) Local hospitality Yes/No (ii) Complete Registration waiver Yes/No (iii) Partial Registration waiver Yes/No (iv) Hotel/Guest House Accommodation charges. Yes/No 17. Whether invited speaker Yes/No 18. Your phone no. fax no. e-mail address Place : _____________________ Date : Signature PART-B Please enclose one page copy of Curriculum Vitae.  From ccl@www.ccl.net Fri Sep 19 14:25:18 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id NAA09077; Fri, 19 Sep 1997 13:43:00 -0400 (EDT) Received: from plato.chem.iupui.edu for morreale@chem.iupui.edu by bedrock.ccl.net (8.8.6/950822.1) id NAA03805; Fri, 19 Sep 1997 13:42:54 -0400 (EDT) Received: from localhost by plato.chem.iupui.edu (940816.SGI.8.6.9/MSU-2.04) id SAA12692; Fri, 19 Sep 1997 18:03:07 GMT Date: Fri, 19 Sep 1997 13:03:07 -0500 (EST) From: Antonio Morreale To: chemistry@ccl.net Subject: Cocrystalize structures In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Status: RO Content-Length: 200 Dear all: I'm looking for agonists cocrystalize with the receptor and antagonists, belonging to the same recpetor, cocryatalize too. Can anyone help me? Thank you in advance. Antonio Morreale From jxh@msi.com Mon Sep 22 17:25:58 1997 Received: from bioc1.msi.com for jxh@msi.com by www.ccl.net (8.8.3/950822.1) id RAA22980; Mon, 22 Sep 1997 17:08:55 -0400 (EDT) Received: by bioc1.msi.com (5.64/0.0) id AA23464; Mon, 22 Sep 97 14:09:10 -0700 Received: from iris2.msi.com(146.202.4.2) by bioc1.msi.com via smap (V2.0) id xma023457; Mon, 22 Sep 97 14:08:55 -0700 Received: by iris2.msi.com (950413.SGI.8.6.12/930416.SGI) for CHEMISTRY@www.ccl.net id OAA07692; Mon, 22 Sep 1997 14:08:07 -0700 From: "Joerg Hill" Message-Id: <9709221408.ZM7690@iris2.msi.com> Date: Mon, 22 Sep 1997 14:08:07 -0700 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Re: CCL:LCAO METHOD, HISTORY--SUMMARY Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii E. Lewars wrote: > Hund (I think he is still alive, aged 101*) also > used the method (1928). Not anymore. He died on March 31, 1997 at the age of 101. Joerg-R. Hill -- -------------------------------------------------------------------------------- Dr. Joerg-Ruediger Hill | Every attempt to employ mathematical methods in the Molecular Simulations | study of chemical questions must be considered pro- 9685 Scranton Road | foundly irrational and contrary to the spirit of San Diego, CA 92121-3752 | chemistry ... If mathematical analysis should ever USA | hold a prominent place in chemistry - an aberration | which is happily almost impossible - it would Phone (619) 546-5508 | occasion a rapid and widespread degeneration of Fax (619) 458-0136 | that science. E-mail jxh@msi.com | Auguste Comte, Philosophie Positive, Paris, 1838 -------------------------------------------------------------------------------- The opinions expressed in this message are my personal opinions and no offical statements of Molecular Simulations. 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