From CHAMH@INDSVAX1.INDSTATE.EDU Thu May 13 18:32:00 1993 Received: from indsvax1.indstate.edu for CHAMH@INDSVAX1.INDSTATE.EDU by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA06306; Fri, 14 May 1993 00:30:38 -0400 Received: from INDSVAX1.INDSTATE.EDU by INDSVAX1.INDSTATE.EDU (PMDF #12545) id <01GY57SQWI8W004I15@INDSVAX1.INDSTATE.EDU>; Thu, 13 May 1993 23:32 EST Date: Thu, 13 May 1993 23:32 EST From: CHAMH@INDSVAX1.INDSTATE.EDU Subject: Info on Collision Diameters To: CHEMISTRY@ccl.net Message-Id: <01GY57SQWI8W004I15@INDSVAX1.INDSTATE.EDU> X-Vms-To: IN%"CHEMISTRY@ccl.net" Does anyone know the whereabouts of experimental or experimentally-based (isotropic) collision diameters of radicals and other metastables, such as CH2, CH3, C2H5, CHO, CH3CO, CN, ClO, C6H5, C6H5O ? Does anyone care about such information these days? Computational estimates would be of interest, too. I would be grateful for any suggestions or clues about good sources of these data; the thought of slogging though Chemical Abstracts for such info piecemeal is a bit too daunting. Many thanks. Arthur M. Halpern Department of CHemistry Indiana State University Terre Haute, IN 47809 voice (812) 237-2182 fax (812) 237-2232 BITNET CHAMH@INDAVAX1 From wolf@molout.tutkie.tut.ac.jp Fri May 14 04:51:18 1993 Received: from tutkie.tutkie.tut.ac.jp for wolf@molout.tutkie.tut.ac.jp by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA10106; Fri, 14 May 1993 04:23:01 -0400 Received: from molout.tutkie.tut.ac.jp by tutkie.tutkie.tut.ac.jp (5.67+1.6W/6.4J.6) id AA07171; Fri, 14 May 93 16:06:19 JST Received: by molout.tutkie.tut.ac.jp (4.30/6.4J.6) id AA22422; Fri, 14 May 93 16:06:18 jst Date: Fri, 14 May 93 16:06:18 jst From: wolf@molout.tutkie.tut.ac.jp (Wolf-D. Ihlenfeldt) Return-Path: Message-Id: <9305140706.AA22422@molout.tutkie.tut.ac.jp> To: CHEMISTRY@ccl.net Subject: Chemistry Tools Chemistry Tools Since a few days this newsgroup enjoys a lively discussion about the usefulness of tools which can be combined to advanced systems. A year ago I was thinking about the same problems, and I actually decided to tackle the problem and provide a complete algorithm development, chaining, exchange and verification system to the scientific community. The system under development is called CACTVS - Chemistry Algorithm Construction, Threading and Verification System. It will be public domain, but I will need some more months to work on some problems. After that there will be an alpha test phase before it becomes truely public. Volunteers welcome. Lectures and posters on the system are scheduled for the - 3rd International Conference on Chemical Structures June 6-10, Norrdwijkerhout, Netherlands - 3rd World Congress of Theoretical Organic Chemists (WATOC'93), July 18-24, Toyohashi, Japan What does CACTVS ? - The basic aim of most chemical computations is to derived properties of ensembles of molecules (can be a single molecule ensemble, of course). Besides being subjected to computations, molecules are probably edited structurally or in property values (i.e. 3D-coordinates). And you want to see/vizualize the result and analyse them. We need to provide this basic functionality, but we must be as open as possible to incorporate new data structures, data and computation methods. - Chemical properties come in a wide variety of formats. They can be ensemble-, molecule-, atom-, bond-, ring- etc. oriented. They can have different formats (a single boolean or a catalog number string or a raytracer gif image file or a pair of variable length vectors of 3D coordinates attached only to bonds which pass a specific filter condition, where there are two independent sets of properties when the bond is viewed in different directions, and this data becomes invalid when another prop changes or the structure is edited). Cactvs allows properties to have a complex structure built from primitives. New primitives can be defined dynamically at runtime without recompilation by dynamic linking. - You are allowed to have your own ideas on what a 'bond' or 'atom' is. New classes can be defined on the spot. Torsional angles are a property of a special 'bond' type with 4 atoms. All data structures are allocated dynamically, no size limitations. - Properties typically rely on input data (values of other properties). These are simply requested in the computation module. No need to know anything about subroutine calling orders, parameters or the way the prop is actually computed - this is all looked up by the system. This process is recursive. All your routine gets are the values or an error code if some start values were not computable. - The system maintain a validity status of the current props. I.e. after editing the structure or some property value, the system automatically knows which props are invalidated. - New properties can be defined at runtime, and the definitions can be stored in files and databases privately for for public access. If a property is mentioned which is not yet known to the system, directories and databases (networked, even worldwide) are searched automatically. Property definitions are interactively editable. - Properties are computed by a limited set of built-in functions, dynamically loaded object files, a scripting language or servers. This process is transparent. The computation method is part of the property definition. Property definitions in databases can contain objects for dynamic loading, independent server programs and/or source. The system tries to locate an object or server program compatible with the local architecture. If this fails, you still get the source (if it was deposited) and can try to compile it locally. A property definition without objects or source can be considered useful as a 'we can do this, contact us for further information' advertisement. Databases can be searched for keywords in property descriptions and other criteria. Documentation of the module is part of the definition. Scripts and dynamically loaded modules can be edited/replaced at runtime for interactive algorithm development. Using scripts, classical external unadapted programs may be started and results reread. Or the user is asked interactively for some data which is not computable. - Molecules and all computed results can be stored,retrieved and searched in an object-oriented database including historic access (i.e. 'what was the result with version 0.7 from feb93 ?' 'which are the molecules from the standard data set where the value changed from vers 0.7 to 0.8 by more than 0.1 units'?). New search and indexing methods can be added dynamically to the database. Search modules will be stored in databases like property compuation modules. - Various popular file I/O formats are supported. New formats can be added by dynamically linking new I/O methods as objects or command language scripts. File I/O modules are again distributable by networked databases. - The whole property computation/maintenance system is embedded into a X11/Xview/Slingshot graphical environment. The operation follows visual programming paradigmens. Property computation requests, structure editing methods or result analysis procedures are coded as tool objects. Tool objects are again archiveable in databases. Tools can present forms for user interaction and numerical result output. Tools and other objects can be chained to pipes and trees. Pipelines are fed by dropping files or molecules onto them. Tools can manipulate the number of molecules passing through them, i.e. filter out unfit species or generate isomers. Other objects like archives, database portals, output files, molecule editors, display server objects and the undispensible trashbin can be integrated in those pipes or used as isolated utility objects. Display servers use the same mechanisms as computation servers, only that they typically do not report results back (but they may, i.e. change 3D-coordinates of rotated molecules). Displays may request arbitrary properties for vizualisation via the standard lookup service. Complete executable display servers, their manuals and their source can be stored in databases. - The sequence of instructions for script-based property computations and tool actions is defined by a general-purpose interpreted command language (Tcl/TclX). New commands (for example for the statistical analysis of results) can be added as script procedures or dynamically linked language extensions. The language has access to files, databases, property definitions, tool definitions etc. More questions ? Send Email. WDI (System used for development: Sun SparcII, SunOS4.1.2. No ports yet, but should not be too difficult, provided the various libraries are available. The Postgres4.1 data base system, Xview3 X toolkit and GnuDLD3.2.3 dynamic loader are probably the most problematic. You find them all on the net. This system uses LOTS of usenet software. The internal programming language is C) Caveats: Currently, the emphasis of the system is on empirical/topological/mm methods, not heavy duty quantum chemistry. But of course you are free to define a z-matrix basic data type, probably attached to ensembles. Then write a couple of functions transforming between z-matrix and coordinates and put them for world-wide access into your local CACTVS database. Maybe add input and output modules for the file format of your favorite numbercrunching program. And don't forget to tell the community about it. Furthermore, CACTVS is not an vizualisation system per se, although the display server concept makes it easy to use all kinds of displays once they are provided - hopefully people will put plenty of display servers for the vizualisation of the most obscure data into their databases for global access. Or somebody writes an interface (server?) to AVS or Chorus. WDI From C1790@slvaxa.umsl.edu Tue May 14 04:32:07 1993 Received: from slvaxa.umsl.edu for C1790@slvaxa.umsl.edu by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA16234; Fri, 14 May 1993 11:29:51 -0400 Received: from slvaxa.umsl.edu by slvaxa.umsl.edu (PMDF #2503 ) id <01GY5TNREIVKGKTT96@slvaxa.umsl.edu>; Fri, 14 May 1993 10:32:07 CST Date: 14 May 1993 10:32:07 -0600 (CST) From: C1790@slvaxa.umsl.edu Subject: CALL FOR PAPERS To: CHEMISTRY@ccl.net Message-Id: <01GY5TNREIVMGKTT96@slvaxa.umsl.edu> X-Vms-To: IN%"CHEMISTRY@ccl.net" Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT CALL FOR PAPERS THE 28TH MIDWEST REGIONAL ACS MEETING to be held in COLUMBIA, MISSOURI on NOVEMBER 10-12, 1993 is sponsoring a symposium "FRONTIERS IN APPLICATIONS OF COMPUTATIONAL CHEMISTRY" The Symposium will emphasize all aspects in applications of computational chemistry, including on small molecules, on polymer systems, on biological systems, and on materials, surfaces, interfaces, and in clusters. The Program will include a plenary session of invited speakers (see below) as well as contributed oral and poster sessions. Please submit abstracts (on ACS abstract forms) to Dr. William J. Welsh, Symposium Chair Department of Chemistry University of Missouri-St. Louis 8001 Natural Bridge Rd. St. Louis, MO 63121 LIST OF PLENARY SPEAKERS (Titles of Talks will follow later) PROF. RICHARD BOYD, DEPT. OF CHEMICAL ENGINEERING, UNIV. OF UTAH PROF. PETER A. KOLLMAN, SCHOOL OF PHARMACY, UNIV. OF CALIF.-SAN FRANCISCO PROF. DONALD TRUHLAR, DEPT. OF CHEMISTRY, UNIV. OF MINNESOTA PROF. KEN WIBERG, DEPT. OF CHEMISTRY, YALE UNIVERSITY From ROY@nickel.laurentian.ca Fri May 14 06:34:51 1993 Received: from nickel.laurentian.ca for ROY@nickel.laurentian.ca by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA16299; Fri, 14 May 1993 11:33:46 -0400 Received: from NICKEL.LAURENTIAN.CA by NICKEL.LAURENTIAN.CA (PMDF V4.2-11 #2601) id <01GY5WSHCNRK8WYBHG@NICKEL.LAURENTIAN.CA>; Fri, 14 May 1993 11:34:51 EST Date: Fri, 14 May 1993 11:34:51 -0500 (EST) From: Roy Kari Subject: Small tools! To: chemistry@ccl.net Message-Id: <01GY5WSHDZZM8WYBHG@NICKEL.LAURENTIAN.CA> X-Vms-To: IN%"chemistry@ccl.net" Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT Hi folks, Most of the "tools" I have seen described seem more like systems to me. For small tools, I would like to make a pitch for Microsoft Excel and the Excel Software Development Kit. The SDK makes it quite easy to interface a C/C++ program to Excel and Excel serves as an ideal I/O interface with good graphics. To see an example of what I am speaking about download the file PD1:XLMATH.ZIP from WSMR-SIMTEL20.ARMY.MIL or one of the mirror sites. The XLMATH add-in will let you do a simple Huckel calculation in Excel but the prupose of XLMATH is really to demo the SDK. Roy ------------------------------------------------------------------- Roy Kari INTERNET: Roy@Nickel.Laurentian.CA Department of Chemistry COMPUSERVE: 70410,2372 & Biochemistry Laurentian University VOICE: (705) 675-1151 ext 2111 Sudbury, ON FAX: (705) 675-4844 Canada P3E2C6 ------------------------------------------------------------------- From fagerbur@Kodak.COM Fri May 14 08:28:07 1993 Received: from kodak.com for fagerbur@Kodak.COM by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA17159; Fri, 14 May 1993 12:34:54 -0400 Received: from STX150.DECnet MAIL11D_V3 by Kodak.COM (5.61+/2.1-Eastman Kodak) id AA00409; Fri, 14 May 93 12:28:09 -0400 Date: Fri, 14 May 93 12:28:07 -0400 Reply-To: fagerbur@Kodak.COM Message-Id: <9305141628.AA00409@Kodak.COM> From: fagerbur@Kodak.COM To: "chemistry@ccl.net"@Kodak.COM Subject: Zeolite molecular modeling Hi netters! I would like to find out who out there might be working in the area of getting good models of zeolites. Our company has recently purchased MSI's Cerius software which claims to do zeolites. I have, in looking into it just a bit, however, found that apparently the force field being used has not really been validated (MSI it turns out did not claim it was - I think we just misunderstood). So, not wishing to reinvent the wheel, I am interested in what is going on out there. In a cursory look, I find no activity in the area but perhaps I have not looked in the correct spots and/or the work is not in print yet. I will summarize the results for the net if there seems to be interest. Until then, thanks in advance for your replies/help. Dave Fagerburg Eastman Chemical Co. Kingsport, TN 37662 fagerbur@kodak.com From hou@agouron.agouron.com Fri May 14 02:50:02 1993 Received: from agouron.com (tbone.agouron.com) for hou@agouron.agouron.com by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA17384; Fri, 14 May 1993 12:50:03 -0400 Received: from agouron.agouron.com by agouron.com via SMTP (920330.SGI/920502.SGI.AUTO) for chemistry@ccl.net id AA06585; Fri, 14 May 93 09:50:05 -0700 Received: by agouron (5.64/10.0) id AA20971; Fri, 14 May 93 09:50:02 -0700 Date: Fri, 14 May 93 09:50:02 -0700 From: hou@tbone.agouron.com (Xinjun Hou) Message-Id: <9305141650.AA20971@agouron> To: chemistry@ccl.net Subject: RE: C++ classes X-Envelope-To: chemistry@ccl.net X-Vms-To: IN%"chemistry@ccl.net" Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT Sender: chemistry-request@ccl.net Errors-To: owner-chemistry@ccl.net Precedence: bulk Status: R From: IN%"lim@rani.chem.yale.edu" "Dongchul Lim" > It would be nice to put these tools (I mean source code) together as a library, > for example, "chemlib", as compared to "netlib" or "statlib". > We won't need QCPE soon, if we keep depositing our code to anon ftp sites > such as www.ccl.net, preferably in a library form, so that the code can > be reused without much modification. In Message-Id: <01GY4L4L9DMU007C9J@UOFT02.UTOLEDO.EDU> DSOUTH@uoft02.utoledo.edu wrote: > >Along the same lines, why not develop a set of C++ classes for computational >chemistry? Of course this only benifits the people that can program in >C++, but the advantages would be an order of magnitude about the advantages >gained by creating a chem.h. Perhaps Mark T. (of Argus) has something >to add...I know he was trying to move Argus into the OOP universe. > During March, 1993 NIH "High Performance Computing in Chemistry" workshop, a group from Pacific Northwest Laboratory mentioned that they were using G++ (a GNU C++) for programming developing, and they would release the C++ classes as PD once the coding are completed. Anyone has more information on this? Xinjun (Jason) Xinjun Jason Hou 010110000110100101101110 Agouron Pharmaceuticals, Inc 011010100111010101101110 hou@agouron.com 010010000110111101110101 From DSMITH@uoft02.utoledo.edu Fri May 14 07:59:51 1993 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA17686; Fri, 14 May 1993 13:11:06 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #3438) id <01GY5ZS5A0DC00903A@UOFT02.UTOLEDO.EDU>; Fri, 14 May 1993 12:59:52 EST Date: Fri, 14 May 1993 12:59:51 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: modeling high spin, d5 Fe To: chemistry@ccl.net Message-Id: <01GY5ZS5FD9U00903A@UOFT02.UTOLEDO.EDU> X-Envelope-To: chemistry@ccl.net X-Vms-To: CHEMISTRY Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT For anyone who can help with transition metal calculations -- I have need of calculating an optimized geometry and atomic charges (MEP, Mulliken, whatever) for iron(III) tris(catecholate) 3- ion. The iron is a high spin, d5 species. I want to use the geometry and charges in subsequent molecular dynamics and/or Monte Carlo studies. What is the recommended method? In particular, how do I treat the d5 system? I have access to G90 and G92, GAMESS, MOPAC and Hyperchem. I can therefore do ab initio with or without ECPs in the basis set, UHF or CI or MCSCF, GVB, or I can do any one of a number of semiempirical calculations including INDO, ZINDO/1 or /2, MNDO, AM1, PM3. I do not have access to DFT or Xalpha programs. Also, can anyone point me in the direction of previous studies of high spin d5 iron complexes, even such as Fe(OH)6 3-? Thanks in advance for any advice. Doug Douglas A. Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From DSMITH@uoft02.utoledo.edu Fri May 14 08:34:54 1993 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA18141; Fri, 14 May 1993 13:40:40 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #3438) id <01GY616QNB2O00903A@UOFT02.UTOLEDO.EDU>; Fri, 14 May 1993 13:34:54 EST Date: Fri, 14 May 1993 13:34:54 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: hydrogen bonding involving aromatic hydrogens To: chemistry@ccl.net, hyperchem@autodesk.com, mmodinfo@uoft02.utoledo.edu Message-Id: <01GY616QQ95U00903A@UOFT02.UTOLEDO.EDU> X-Envelope-To: chemistry@ccl.net X-Vms-To: CHEMISTRY, HYPERCHEM, MMODINFO Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT Does anybody have any experience, references, or knowledge of systems in which the hydrogen of an aromatic ring (preferably benzene but any aromatic system is really of interest) is involved in a hydrogen bond? I will summarize responses for the net. Doug Douglas A. Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From CHAMH@INDSVAX1.INDSTATE.EDU Fri May 14 07:48:00 1993 Received: from indsvax1.indstate.edu for CHAMH@INDSVAX1.INDSTATE.EDU by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA18265; Fri, 14 May 1993 13:47:21 -0400 Received: from INDSVAX1.INDSTATE.EDU by INDSVAX1.INDSTATE.EDU (PMDF #12545) id <01GY5ZLRGILS004D3M@INDSVAX1.INDSTATE.EDU>; Fri, 14 May 1993 12:48 EST Date: Fri, 14 May 1993 12:48 EST From: CHAMH@INDSVAX1.INDSTATE.EDU Subject: Collision Diameters - Corrigendum To: chemistry@ccl.net Message-Id: <01GY5ZLRGILS004D3M@INDSVAX1.INDSTATE.EDU> X-Vms-To: IN%"chemistry@ccl.net" Relative to my recent query about collision diameters, I mistyped my E-mail address. For those of you who plan(ned) to provide me with some information/leads, my BITNET address is: CHAMH@INDSVAX1 Thanks, Arthur M. Halpern Indiana State University From merkle@parc.xerox.com Fri May 14 06:49:19 1993 Received: from alpha.Xerox.COM for merkle@parc.xerox.com by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA02289; Fri, 14 May 1993 16:49:51 -0400 Received: from manarken.parc.xerox.com ([13.2.116.21]) by alpha.xerox.com with SMTP id <11639>; Fri, 14 May 1993 13:49:29 PDT Received: by manarken.parc.xerox.com id <12171>; Fri, 14 May 1993 13:49:23 -0700 From: Ralph Merkle To: chemistry@ccl.net Subject: Putting QCPE on the net Message-Id: <93May14.134923pdt.12171@manarken.parc.xerox.com> Date: Fri, 14 May 1993 13:49:19 PDT I realize that commercial advertising is usually frowned upon, but in this case (given the recent discussion of how to make QCPE available on the net) I thought people would be interested in Amix. (I'm not affiliated with Amix, though I do have friends there). Amix lets people buy and sell data of any type (manuals, software, whatever). Right now, you need an IBM PC and some way of connecting to Amix (dial up their telephone number, connect to them through a packet switched network, or whatever). They'll have a Mac version out soon. They aren't connected to the Internet yet, but the're working on it. Monthly fees are reasonable ($8/month). They let buyers and sellers of information negotiate whatever price they want, and then Amix takes a percentage of the selling price. Their fees are listed at the end of this message. It looks like the ideal way to solve many of the problems people have been talking about here. Ralph C. Merkle merkle@xerox.com ---------------AMiX information----------------------- REAL BUSINESS. REAL RESULTS. REAL MONEY Most online services were designed for either hobbyists or system experts - long on fun and games, but pretty short on truly useful information. You can spend hours (at exorbitant online rates) on a hit-or-miss hunt for the information you need. 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Or buy a single issue, a single article, or just one key fact. * Upload and sell your existing articles, tips, solutions, analyses, and papers that might be of value to others. * Get instant, inexpensive access to top experts in a growing range of fields who can get you specialized information quickly, at a competitive price. * Make money selling your expertise on the subject you know best. * Run your own nationwide consulting business - and never have to leave your home or office. AMiX lets you evaluate a growing selection of goods and services the same way you might compare brands and styles in a department store. And if you don't see what you want, you can order a custom-tailored solution to fit your needs. REAL TALK "It's all there...all the things I've been thinking about...Congratulations!" - Esther Dyson, RElease 1.0 "AMiX's possibilities are tremendous." - Judith Feder, Electronic Services Update "AMiX can help me in my business both as a buyer and seller." - Ajit Kapor "AMiX is an innovative opportunity to serve a new business segment in an entirely new way." - Portia Isaacson "Where do I sign up?" - Leslie Fiering, Gartner Group "I was wondering when someone would do this." - Wendy Woods, Newsbytes ABOUT AMiX The American Information Exchange Corporation was incorporated in 1986. After several years of product research and development, the AMiX Service went online in January, 1992. For additional product or company information, or to get your own AMiX account, contact: American Information Exchange Corporation 540 N. Santa Cruz Ave., #271 Los Gatos, CA 95030-4347 AMiX, American Information Exchange Corporation The Information Marketplace (R) AMiX, AMiX Service, Information Marketplace, and Information Markets are trademarks of the American Information Exchange Corporation. All other product, brand, or company names are trademarks of their respective holders. (c) 1992 American Information Exchange Corporation. ============================================================================== We would also like to send you the AMiX PC software - free of charge. With it you can log on as a GUEST and browse the service. You can also sign-up through an online registration process. (Macintosh software is in development, and will be released later this year.) In order to receive the software, please forward the following information: name mailing address telephone number preferred disk size (DOS 3.5" or 5.25") how you heard about AMiX We look forward to seeing your services available online soon! Please contact us if you have any further questions. ============================================================================== MARKETS SOFTWARE AND CODE Software for Sale or Evaluation Smalltalk C and C++ PRODUCTS AND TECHNICAL INFORMATION Microsoft Windows MS-DOS Desktop Publishing & Multimedia Databases & Templates Engineering, Architecture & Manufacturing BUSINESS & SERVICES Business Information Computing Trends & Analysis Marketing & Management Services Information Brokers Writers & Editors ============================================================= PRICES Setting up Your Account: $35 one-time account set-up fee for each person or company establishing an AMIX account. Monthly Account Charges: $8/month per account. Invoice billing available for most U.S. corporations at an additional $5/month. Connect Charges: Nationwide packet-switch network: Contiguous United States $5.50/hour; Alaska, Hawaii and Canads: $9.50/hour. Direct dial (San Francisco Bay area only): $3/hour. 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From bieron@SERVER.uwindsor.ca Fri May 14 14:05:00 1993 Received: from server.uwindsor.ca for bieron@SERVER.uwindsor.ca by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA03926; Fri, 14 May 1993 18:04:28 -0400 Received: by SERVER.uwindsor.ca (920330.SGI/920502.SGI.AUTO) for CHEMISTRY@ccl.net id AA12977; Fri, 14 May 93 18:05:04 -0400 From: bieron@SERVER.uwindsor.ca (JACEK BIERON) Message-Id: <9305142205.AA12977@SERVER.uwindsor.ca> Subject: MOPAC6 To: CHEMISTRY@ccl.net (COMPUTATIONAL CHEMISTRY LIST) Date: Fri, 14 May 93 18:05:00 EDT X-Mailer: ELM [version 2.3 PL11] Hello All, could someone tell me where can I find MOPAC6 ? regards jb ========================================================================== | | | | Dr. Jacek Bieron | | | Department of Physics | Internet: bieron@server.uwindsor.ca | | Essex Hall | | | University of Windsor | Phone: (519) 253 4232 ext 2670 | | 401, Sunset Avenue | | | WINDSOR | Fax: (519) 973 7075 | | Ontario N9B 3P4, Canada | | | | | ========================================================================== From soperpd@esvax.dnet.dupont.com Fri May 14 14:39:04 1993 Received: from gatekeeper.es.dupont.com for soperpd@esvax.dnet.dupont.com by oscsunb.ccl.net (5.65c+KVa/921206.2314) id AA04545; Fri, 14 May 1993 18:49:02 -0400 Received: by gatekeeper.es.dupont.com (5.65/ULTRIX-mjr-062991); id AA17732; Fri, 14 May 93 18:49:00 -0400 Received: by esds01.es.dupont.com (5.65/ULTRIX-mjr-063191); id AA17709; Fri, 14 May 93 18:39:04 -0400 Date: Fri, 14 May 93 18:39:04 -0400 Message-Id: <9305142239.AA17709@esds01.es.dupont.com> From: soperpd@esvax.dnet.dupont.com To: "CHEMISTRY@ccl.net"@esds01.dnet.dupont.com Subject: Computational Chemistry on the Cheap Imagine you are an eager computational chemist who dreams of doing semi-empirical, Hatree-Fock, many-body perturbation theory, and coupled cluster calculations. Now imagine that you are dirt poor and have no access to a unix workstation, let alone a supercomputer. You don't need a fancy front end, but you would like to be able to visualize a molecular orbital or electron density map now and then. What is the least expensive way to go? A 486 PC clone? Running what software for computation? For visualization? Paul Soper DuPont soperpd@esvax.dnet.dupont.com