From chemistry-request@server.ccl.net Tue May 9 15:09:37 2000 Received: from adsl-63-193-244-224.dsl.snfc21.pacbell.net (root@adsl-63-193-244-224.dsl.snfc21.pacbell.net [63.193.244.224]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA07113 for ; Tue, 9 May 2000 15:09:37 -0400 Received: from adsl-63-193-244-224.dsl.snfc21.pacbell.net (IDENT:dek@localhost.localdomain [127.0.0.1]) by adsl-63-193-244-224.dsl.snfc21.pacbell.net (8.9.3/8.8.7) with ESMTP id MAA29141; Tue, 9 May 2000 12:09:29 -0700 Message-Id: <200005091909.MAA29141@adsl-63-193-244-224.dsl.snfc21.pacbell.net> To: Steve Williams cc: CHEMISTRY@ccl.net, jkerk@arnold.chem.uoa.gr Subject: Re: CCL:estimate FP operations in Comp Chem (summary) In-Reply-To: Your message of "Tue, 09 May 2000 10:36:03 EDT." <3.0.32.20000509103603.00a99ac0@pop.appstate.edu> Date: Tue, 09 May 2000 12:09:29 -0700 From: David Konerding Steve Williams writes: >I apologize to those select ccl readers who have been waiting for this >summary with bated breath; it is late but it is here: > >> >> As an example, a 1 teraflop machine, running for 5 years, nonstop, will >> have done something on the order of 1E20 floating point operations, or >> about 1/6000 of a mole. >> > >i suspect it may be several moles, and following conventional >wisdom on the rate of progress of computer hardware, as much >will be computed in the next 2 years as in all of history before. >the new super computers are almost scarry, a cray T3E maxed >out can do over 2.4 GIGAflops/s! is there anything that won't be >calculable soon? see: > >i'd be fascinating if anyone has any pricing info on these systems, >or other current crays, they are currently producing 4 product lines. >it's simply fascinating. The available processing power should >continue to double every 2 years. Yes, there's a lot that's incalculable today and will be so for the forseeable future. For example, calculating the full quantum equation for the entire universe, or just brute-force cracking 1024-bit encryption, would take you far longer than the life of the whole universe, and would require more energy than the universe has to offer you. Furthermore, you should be aware that the T3E is basically an obsolete machine and that very few people actually buy them!! It's a (in short) cluster of 600MHz alphas with point 650MB/s interconnect. A few years ago, that was hot stuff, but it's not anymore. Plenty of companies will sell you interconnect that is that fast, and the alphas coming down the pipe are pretty durn impressive (specFP95 of 85+). Dave From chemistry-request@server.ccl.net Tue May 9 15:59:16 2000 Received: from gate-sl1.mdli.com (ns2.mdli.com [208.200.221.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA07308 for ; Tue, 9 May 2000 15:59:15 -0400 Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id MAA25570 for ; Tue, 9 May 2000 12:59:16 -0700 (PDT) Received: from puffin.mdli.com(191.254.19.10) by gate-sl1.mdli.com via smap (V2.1) id xma025568; Tue, 9 May 00 12:59:13 -0700 Received: from shepherd.mdli.com by puffin.mdli.com (980427.SGI.8.8.8/BCH1.0) id MAA24262; Tue, 9 May 2000 12:59:12 -0700 (PDT) Received: by shepherd.mdli.com with Internet Mail Service (5.5.2650.21) id ; Tue, 9 May 2000 12:59:12 -0700 Message-ID: <8E13FBBA26A9DA119ED400A0C9AB2CE50451F82A@shepherd.mdli.com> From: Bob Snyder To: "'Computational Chemistry Discussion Group'" Cc: Bob Snyder Subject: Use of Toxicological Information in Drug Design Date: Tue, 9 May 2000 12:59:12 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-1" I would like to draw to your attention a session on the "Use of Toxicological Information in Drug Design" at the upcoming ACS in Washington DC (August 20-24, 2000). The session is being organized by the Chemical Information (CINF) division. Below are the abstracts for the session, beginning with the keynote address by Dr. Joseph Contrera, associate director of the Office of Testing and Research at the FDA. I hope to see you there. Bob Snyder ------------------------------------- 1. Keynote Address: "Application of toxicology databases in drug development" by Joseph F. Contrera and Edwin J. Matthews (FDA's Office of Testing and Research) In drug development, the application of combinatorial chemistry and high through put screening of compounds has resulted in an unprecedented increase in the number of compounds identified with potentially desirable pharmacological properties. The selection of lead compounds is currently hampered by limitations in the available methods for assessing toxicity. CDER files are a unique repository of the results of clinical and non-clinical toxicology studies. With the major advances in computer and information technology this unique scientific resource can be more effectively used to improve the scientific basis of regulatory decisions and product development. A current challenge is developing means to identify useful relationships and insights from large datasets. Under a cooperative research and development agreement (CRADA), the FDA CDER modified and enhanced the capability of Multicase computational toxicology software to predict the carcinogenic potential of molecules based on chemical structure. Such software has potential regulatory and drug development applications that can ultimately benefit the public health. 2. "Computational toxicology and virtual development in drug design" by Dale E. Johnson and Grushenka H. I. Wolfgang (ddplatform LLC) The attrition rate of lead compounds that are optimized to development candidates and that eventually reach early clinical trials is still alarmingly high. One key reason for the high failure rate is undesired or unpredicted toxicity - either in animals or humans. Currently, a wide array of predictive tools is being developed with the goal of improving lead compound selection at the earliest stage. These new in silico approaches are changing toxicology into a knowledge- and information-based science where structure-toxicity-relationships are beginning to be elucidated. Predicting potential toxicity requires knowledge of both ADME and pharmacokinetic data across species as well as an understanding of mechanisms of action and the chemical species that elicits the initial toxic event. Although the toxicity "bottleneck" is formidable, virtual approaches using simulation algorithms are expected to accelerate and increase the success of early drug development within the next 3-5 years. 3. "The paradigm shift from traditional to virtual" by Stephen K Durham (Bristol-Myers Squibb) The intensely competitive global pharmaceutical business environment has forced the need for the early and successful selection of viable drug candidates, and the abandonment of the traditional development paradigm. The enormous drug developmental costs necessitate the identification of toxicologic liabilities of novel compounds during the initial and least expensive phase of the discovery process. The incorporation of in silico programs to predict toxicity, accompanied by aggressive model development, will be fruitful avenues worth pursuit in the drug candidate evaluation algorithm. 4. "Application of Computational Toxicology (ComTox) and Multicase (MCASE) Software to the FDA Mission" by Edwin J. Matthews and Joseph F. Contrera (FDA's Office of Testing and Research) Under a CRADA between FDA and Multicase, Inc., new ComTox software programs have been developed that estimate chemical-toxic responses and dosages in animals using animal toxicology studies, and in humans using pre-market clinical-trial data and post-market adverse-event data for pharmaceuticals. This talk will examine two software modules that predict the potential carcinogenicity, and the maximum-tolerated-dose (MTD), in rats and mice, and it will elaborate on the experimental parameters that were accounted for the program's high predictive performance and excellent coverage for FDA-regulated substances. The parameters include: (1) large control data sets (n>1000), (2) separate modules for each study cell (rat & mouse), (3) the use of biological potency scales, and (4) a human expert system. The talk will also review the current and future regulatory applications of ComTox within the Agency. 5. "Data mining of toxic chemicals and database-based toxicity prediction" by Jiansuo Wang and Luhua Lai (Peking University) In the early stage of drug discovery, especially for computer-aided drug design, a large number of molecules will be proposed as potential leads and the bioactivity risk of these molecules is expected to be evaluated prior to synthesis. The rule-based expert systems have been used for the aim, while mining of a large amount of toxicological data can provide us with another promise. In term of pharmacologists/toxicologists, toxicants are the drugs that cause vital harm. Therefore, the biochemical basis of toxic chemicals is the same as that of drugs and there exist toxicant-receptor systems just like drug-receptor systems. Under such a notion, we introduce some concepts and technologies, which are developed in drug design, into toxic chemicals, and conduct the following work. I. We have studied the structural features of toxic chemicals from the RTECS database associating with specific toxicity. Potential active frameworks, groups and structure patterns for specific toxicity are obtained by computational chemistry approaches. These structural features of toxic chemicals will be helpful to understand activities of toxic chemicals and useful to predict toxicity of chemicals, especially in the early stage of drug design. II. We take a two-step strategy to explore noncongeneric toxic chemicals >from the database RTECS: the screening of structure patterns and the generation of detailed relationship between structure and activity. From the performance of overall procedure, such a stepwise scheme is demonstrated to be feasible and effective to mine a database of toxic chemicals. III. We develop one program as database-based toxicity predictor of chemicals (dbToxPre). For one activity-query molecule, the program firstly retrieves its structure-related molecule set by quick shape comparison with the molecules in toxicological database; then carries out detailed structure-toxicity-relation analysis to the molecule set and produce the toxicity prediction of the query molecule. The program mainly includes four parts: a) a fast and efficient clustering of molecules based on molecular shape, b) field-based similarity computation of molecular structure based on shape cluster, c) flexible CoMFA analysis of molecules based on shape cluster, and d) a database of toxic chemicals suitable for such procedure. 6. "In Silico Toxicology Screening of Estrogenic Compounds as Potential Therapeutic Agents" by William J. Welsh (University of Missouri-St. Louis) Specific estrogen-like compounds known as Selective Estrogen Receptor Modulators (SERMs) have attracted tremendous interest in the pharmaceutical industry and elsewhere as potential therapeutic agents for myriad applications in medicine. We have employed an integrated array of ligand-based and receptor-based approaches to design a large number of estrogen agonists and antagonists spanning several chemical classes. As part of this drug discovery program, we have developed and applied various in silico strategies for rapid screening of these compounds in terms of their toxicological and environmental effects. My talk will discuss growing concerns about the possible environmental impact of estrogenic compounds. It will also describe our computer-based models for predicting the biological activity and toxicological profile for the novel set of compounds under development in this laboratory. ------------------------------------- Robert W. Snyder, Ph.D. Director, Chemistry Marketing MDL Information Systems email: bobs@mdli.com telephone: 510-357-2222 Never stop searching. From chemistry-request@server.ccl.net Wed May 10 04:14:53 2000 Received: from mailserver.unimi.it (mailserver.unimi.it [159.149.10.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA10281 for ; Wed, 10 May 2000 04:14:52 -0400 Received: from vega (vega.farma.unimi.it [159.149.79.32]) by mailserver.unimi.it (8.9.3/8.9.3) with SMTP id KAA04201 for ; Wed, 10 May 2000 10:14:41 +0200 (MET DST) Message-ID: <002701bfba57$c1341400$204f959f@farma.unimi.it.farma.unimi.it> From: "Giulio Vistoli" To: "CCL" Subject: CHARMM .ENE file Date: Wed, 10 May 2000 10:14:25 +0200 Organization: Ist. Chimica Farmaceutica MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Dear CClers, I performed a molecular dynamic with Quanta/CHARMM using the following parameters: Total number of steps: 4.000.000 (4 ns) Time step: 1 fs Temperature: 300 K Frame stored every 1000 step (1 ps) Opening the resulting .ENE file, I found that energy refresh is every 300 steps instead of 1000. Analyzing the dynamics with Qunata, I'm afraid it could read only the first 4.000 records and indeed the Quanta textport shows the following warning message: "Energy file read is being truncated ..." This problem was shown using both the Quanta graphical interface and the CHARMM script language. It's all right ? Thank you for your attention. Giulio Vistoli From chemistry-request@server.ccl.net Wed May 10 06:42:52 2000 Received: from beta.chem.msu.ru (beta.chem.msu.ru [195.208.208.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA10866 for ; Wed, 10 May 2000 06:42:50 -0400 Received: from analyt4711 (analyt471-1.chem.msu.ru [195.208.209.168]) by beta.chem.msu.ru (8.9.3/8.9.3) with SMTP id OAA05378 for ; Wed, 10 May 2000 14:42:34 +0400 (MSD) Message-ID: <000d01bfba74$ff66e7d0$a8d1d0c3@chem.msu.ru> From: "Michael G. Razumov" To: Subject: MM calculation of the stacking structures Date: Wed, 10 May 2000 14:43:45 +0300 X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2014.211 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2014.211 Dear CCLers! Could anybody help me with a problem, concerning MM calculation of the stacking structures? I have (theoretically) two plane aromatic structures (Ni(II) phtalocyaninates), one above another, bound with each other between benzene rings by some flexible carbon chains. The question is: will the planes come off each other if the length of these chains is long enough? Or will they fix at some distance from each other? For example, calculating these systems with standard molecular mechanics with electrostatic interactions turned off, one will result in two planes at distance about sum of van-der-Waals radii (C-C) as there is a minimum of this function here. _Is there any physical sense of such structure?_ Maybe, pi-pi interaction should be also taken into account? Probably, I need to turn on electrostatic interactions? If so, were from to take partial atomic charges? Thank you all for attention and for the help in advance. ---------------------------------------------------------------------------- --------- Michael G. Razumov, Postgraduate Student of Kurnakov Institute of General and Inorganic Chemistry and Lomonosov Moscow State University E-Mail: michraz@analyt.chem.msu.ru michael@analyt.chem.msu.su ICQ UIN: 25169010 From chemistry-request@server.ccl.net Wed May 10 07:28:57 2000 Received: from earth.ox.ac.uk (darwin.earth.ox.ac.uk [163.1.22.6]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA11949 for ; Wed, 10 May 2000 07:28:52 -0400 Received: from metropolis.earth.ox.ac.uk (metropolis [163.1.22.59]) by earth.ox.ac.uk (8.9.3+Sun/8.9.1) with ESMTP id MAA25256 for ; Wed, 10 May 2000 12:28:34 +0100 (BST) From: Keith Refson MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14617.18407.117661.898201@gargle.gargle.HOWL> Date: Wed, 10 May 2000 12:28:39 +0100 (BST) To: chemistry@ccl.net Subject: Goldschmidt 2000 Conference - Call for Papers X-Mailer: VM 6.75 under 20.4 "Emerald" XEmacs Lucid We are writing to bring to your attention the session on COMPUTATIONAL GEOCHEMISTRY at this year's Goldschmidt Conference in Oxford on September 3rd to 8th. We hope to draw together workers applying all types of computational methods to geochemical problems. The meeting should be very interesting with many different sessions and we encourage you to submit an abstract. The deadline for abstracts is May 15th (next Monday) and registration and abstract forms can be found on the Goldshmidt 2000 web site. http://www.campublic.co.uk/science/conference/Gold2000/ We look forward to seeing you there. Regards, Keith Refson and John Brodholt -- Dr Keith Refson, "Paradigm is a word too often used by those who would Dept of Earth Sciences like to have a new idea but cannot think of one." Parks Road, -- Mervyn King, Deputy Governor, Bank of England Oxford OX1 3PR, UK Keith.Refson@ Tel: 01865 272026 earth.ox.ac.uk Fax: 01865 272072 John Brodholt Dept. of Geological Sciences University College London Gower Street London WC1E 6BT Tel : +44 (0)20-7679-2622 Fax : +44 (0)20-7388-7614 Email : j.brodholt@ucl.ac.uk http://slamdunk.geol.ucl.ac.uk/~brodholt From chemistry-request@server.ccl.net Wed May 10 09:33:35 2000 Received: from beowulf.cox.miami.edu (beowulf.cox.miami.edu [129.171.42.116]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA12639 for ; Wed, 10 May 2000 09:33:35 -0400 Received: from localhost (sue@localhost) by beowulf.cox.miami.edu (AIX4.3/UCB 8.8.8/8.8.8) with SMTP id JAA19096 for ; Wed, 10 May 2000 09:36:11 -0400 Date: Wed, 10 May 2000 09:36:11 -0400 (EDT) From: Sue Kong To: chemistry@ccl.net Subject: Herb Databases Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, Does anyone know any structure and biological acitivities databases of medicinal herbs, or where I may get more information? Thank you in advance, Sue ------------------- Sue Kong University of Miami From chemistry-request@server.ccl.net Wed May 10 12:08:00 2000 Received: from angelos.phc.chalmers.se (angelos.phc.chalmers.se [129.16.97.41]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA13359 for ; Wed, 10 May 2000 12:07:59 -0400 Received: from fkrs2.phc.chalmers.se (fkrs2.phc.chalmers.se [129.16.97.48]) by angelos.phc.chalmers.se (8.9.3/8.9.3) with ESMTP id SAA14789 for ; Wed, 10 May 2000 18:07:45 +0200 Received: (from svedung@localhost) by fkrs2.phc.chalmers.se (8.8.8/8.8.8) id SAA13378; Wed, 10 May 2000 18:07:43 +0200 Date: Wed, 10 May 2000 18:07:38 +0200 (MDT) From: Harald Svedung To: CHEMISTRY@ccl.net Subject: resonance Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everyone, Does anyone have the expression for the two normal modes in a 3-atomic linear (without bending) molecule in terms of 3 masses and 2 harmonic force constants? It seems to be a textbook exrecise but I can't trust my pencilwork with all those masses (3). %-).... :-) /Harald Harald Svedung (Ph.Lic.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897, +46-709223206 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ From chemistry-request@server.ccl.net Wed May 10 12:49:46 2000 Received: from mail.chemie.fu-berlin.de (root@mail.chemie.fu-berlin.de [160.45.24.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA13557 for ; Wed, 10 May 2000 12:49:45 -0400 Received: from max.chemie.fu-berlin.de ([160.45.24.102]) (902 bytes) by mail.chemie.fu-berlin.de via sendmail with P:esmtp/R:bind_hosts/T:inet_zone_bind_smtp (sender: ) id for ; Wed, 10 May 2000 18:49:31 +0200 (CEST) (Smail-3.2.0.111) Date: Wed, 10 May 2000 18:49:24 +0200 (MEST) From: Ralf Flaig To: chemistry@ccl.net Subject: dipole moments of amino acids Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I am looking for experimentally determined (by any method) values of amino acids. Could you point me to some relevant references? Thanks in advance, Ralf -- Freie Universitaet Berlin | Ralf Flaig Institut fuer Chemie | email: flaig@chemie.fu-berlin.de Abteilung Kristallographie, R 111 | Tel.: +49-(0)30-838-52354 Takustrasse 6, D-14195 Berlin, Germany | FAX : +49-(0)30-838-53464 From chemistry-request@server.ccl.net Wed May 10 14:26:33 2000 Received: from mail.chemie.fu-berlin.de (root@mail.chemie.fu-berlin.de [160.45.24.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA14205 for ; Wed, 10 May 2000 14:26:33 -0400 Received: from max.chemie.fu-berlin.de ([160.45.24.102]) (1052 bytes) by mail.chemie.fu-berlin.de via sendmail with P:esmtp/R:bind_hosts/T:inet_zone_bind_smtp (sender: ) id for ; Wed, 10 May 2000 20:26:35 +0200 (CEST) (Smail-3.2.0.111) Date: Wed, 10 May 2000 20:26:33 +0200 (MEST) From: Ralf Flaig To: chemistry@ccl.net Subject: dipole moments of amino acids Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I just realized that my previous mail was a bit unclear. Sorry for posting my question again. I am looking for experimentally determined (by any method) values of dipole moments of amino acids in their neutral or zwitterionic form. Could you point me to some relevant references? Thanks in advance, Ralf -- Freie Universitaet Berlin | Ralf Flaig Institut fuer Chemie | email: flaig@chemie.fu-berlin.de Abteilung Kristallographie, R 111 | Tel.: +49-(0)30-838-52354 Takustrasse 6, D-14195 Berlin, Germany | FAX : +49-(0)30-838-53464 From chemistry-request@server.ccl.net Wed May 10 17:42:55 2000 Received: from rzumail2.unizh.ch (rzumail2.unizh.ch [130.60.128.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA15060 for ; Wed, 10 May 2000 17:42:54 -0400 Received: from zisgi.unizh.ch (zisgi.unizh.ch [130.60.19.17]) by rzumail2.unizh.ch (8.9.3/8.9.3/06) with ESMTP id XAA29527 for ; Wed, 10 May 2000 23:42:53 +0200 (MET DST) Date: Wed, 10 May 2000 23:42:53 +0200 From: "Dr. Peter Burger" To: CHEMISTRY@ccl.net Subject: Robin Day Classifications Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CClers, I know this is once again off topic.. but maybe someone just has the Robin Day classifications based on their comproportionation constants (by electrochemistry) just available. Either K or delta_Ep values were helpful. Many thanks in advance. Peter ------------------------------------- Peter Burger University of Zuerich chburger@aci.unizh.ch From chemistry-request@server.ccl.net Wed May 10 19:14:41 2000 Received: from majestic.tcs.tulane.edu (majestic.tcs.tulane.edu [129.81.224.6]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA15505 for ; Wed, 10 May 2000 19:14:41 -0400 Received: from spnode02.tcs.tulane.edu (spnode02.tcs.tulane.edu [129.81.224.10]) by majestic.tcs.tulane.edu (8.10.0/8.10.0) with ESMTP id e4ANEd120242 for ; Wed, 10 May 2000 18:14:40 -0500 (CDT) Received: from localhost (lpranat@localhost) by spnode02.tcs.tulane.edu (8.9.3/8.9.3) with ESMTP id SAA82604 for ; Wed, 10 May 2000 18:13:11 -0500 X-Authentication-Warning: spnode02.tcs.tulane.edu: lpranat owned process doing -bs Date: Wed, 10 May 2000 18:13:11 -0500 (CDT) From: "P.H.Lakshminarasimhan" X-Sender: lpranat@spnode02.tcs.tulane.edu To: chemistry@ccl.net Subject: Zeolite Model Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello everyone, I was wondering if anyone had a model of zeolite Y or X(faujasite) either in .hin or .ent format. I would reallr appreciate any response in this regard. Thanks in advance Haran From chemistry-request@server.ccl.net Wed May 10 22:53:44 2000 Received: from linux2.ipc.pku.edu.cn (mao@linux2.ipc.pku.edu.cn [162.105.177.40]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA16344 for ; Wed, 10 May 2000 22:53:37 -0400 Received: from localhost (mao@localhost) by linux2.ipc.pku.edu.cn (8.9.3/8.9.3) with ESMTP id KAA17928 for ; Thu, 11 May 2000 10:59:19 +0800 Date: Thu, 11 May 2000 10:59:19 +0800 (CST) From: Fenglou Mao To: "CHEMISTRY@www.ccl.net" Subject: Superpose algrithm? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, all, Who introduce some superpose algrithm or some reference? Thanks a lot. Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Institute of Physical Chemistry Peking University BeiJing P.R.China Tel:86-10-62756833 Fax:86-10-62751725