From chemistry-request@www.ccl.net Tue Nov 10 09:21:03 1998 Received: from sumter.awod.com ([208.140.99.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA00054 Tue, 10 Nov 1998 09:21:02 -0500 (EST) Received: from [208.140.96.162] (chs0162.awod.com [208.140.96.162]) by sumter.awod.com (8.8.7/8.8.8) with SMTP id JAA11393; Tue, 10 Nov 1998 09:20:43 -0500 (EST) (envelope-from netsci@awod.com) X-Sender: arichon@208.140.99.1 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 10 Nov 1998 09:26:32 +0100 To: chemistry@www.ccl.net From: netsci@awod.com (Network Science) Subject: Final Program-Charleston Conference Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id JAA00055 The 1999 Charleston Conference Innovative Techniques for Lead Discovery and Development March 15 - 17, 1999 Wild Dunes Resort Isle of Palms, South Carolina At one time, pharmaceutical scientists studied the function and structure of a novel biological target and spent years identifying and optimizing a lead candidate. Over the past few years, competitive pressures have forced research to become more efficient. Emerging new technologies such as genomics, gene sequencing, transgenic animals, and molecular biology have afforded large numbers of novel, clinically relevant biological targets. High throughput screening and combinatorial chemistry have been used to rapidly identify and optimize leads for these targets. Additionally, the complementary techniques of computational chemistry and cheminformatics have been used to successfully leverage research information. The invited lectures, discussions, and poster session to be held over three days will focus on the successful integration of these technologies in new lead discovery and development. Participants will explore the ways in which the industry is increasing the productivity of the discovery process. The outstanding group of invited session chairs and speakers who will lead the meeting are listed below. The program for The Charleston Conference is organized by the session chairs in conjunction with the officers of Network Science Corporation, a not-for-profit educational foundation under Section 501(c)(3) of the Internal Revenue Code. [ ========================================================= ] The Program for 1999 Sunday, March 14 8:00 PM: Conference Reception Sponsored by Molecular Simulations Inc. Monday, March 15 7:00 AM: Continental Breakfast 8:00 - 8:15: Conference Opening: Allen B. Richon Network Science Corporation Session 1: Computer-Assisted Drug Design 8:15 - 9:00: Applications of New Technology Osman Günar Senior Product Manager Rational Drug Design Molecular Simulations Inc. 9:00 - 11:45: Session Chair: Edward Hodgkin Associate Director Structural Biology Wyeth-Ayerst Research Brad Katz Group Leader Axys Pharmaceuticals Presentation: "Recruiting Zinc to Mediate Potent Selective Inhibition of Serine Proteases" Kristina Luthman Professor, Medicinal Chemistry University of Tromsø Presentation: "Theoretical Predictions of Intestinal Drug Absorption" Martha S. Head SmithKline Beecham Presentation: "Structure-Based Design Technologies and Their Application" 11:45 - 1:00: Lunch 1:00 - 3:30: Session Chair: Chris Waller Research Manager Informatics OSI Pharmaceuticals, Inc. Paul Charifson Senior Staff Investigator Vertex Pharmaceuticals, Inc. Presentation: "Poor Score? Then, Score More: A Guide to Improved Hit Rates Thru Docking" David J. Cummins Senior Scientist Statistical & Mathematical Sciences Eli Lilly & Company Presentation: "Molecular Diversity: Statistical Perspectives and Approaches" Paul Mezey Director Mathematical Chemistry Research Unit Department of Chemistry Department of Mathematics and Statistics University of Saskatchewan Presentation: "Local Shape of Molecular Bodies as Information Carrier on Biochemical Reactivity" Mark Smythe Principle Investigator Center for Drug Design and Development University of Queensland Presentation: "The Development of Focused Combinatorial Libraries About Protein Surface Conformations" 6:30 - 8:00: Poster Session and Informal Product Demonstrations: Allen Richon Network Science Corporation 8:00: Dinner Sponsored by Molecular Solutions, Inc. [ ========================================================= ] Tuesday, March 16 Session 2: Lead Discovery 7:00 - 8:15: Continental Breakfast 8:15 - 9:00: Applications of New Technology Rolf E. Swenson Director of Chemistry Orchid Biocomputer, Inc. 9:00 - 11:45: Session Chair: Donald Bierer Associate Director Medicinal Chemistry Shaman Pharmaceuticals Wesley K. M. Chong Agouron Pharmaceuticals, Inc. Presentation: TBA John Janusz Principal Scientist Medicinal Chemistry Procter & Gamble Pharmaceuticals Presentation: "The Discovery and Preparation of Dihydrodimethylbenzofuran Dual COX-2 Selective COX-LOX Inhibitors" Gang Liu Research Chemist Abbott Laboratories Presentation: "ABT-627 and Beyond: The Discovery of ETA Selective, ETB Selective, and Balanced Endothelin Antagonists" Harmeet Sidhu Director of Research Oxylate Division Ixion Pharmaceuticals Presentation: "Approaches to the Treatment of Oxylate Metabolism Disorders" 11:45 - 1:00: Lunch 1:00 - 3:30: Session Chair: John Babiak Associate Director Robotics and Automation Wyeth-Ayerst Research Institute Berta Strulovici Senior Director Automated Biotechnology Merck Research Laboratories Presentation: "HTS: An Integrated, Multidisciplinary Operation" Julian Warhurst Vice President Research and Development TekCel, llc Presentation: "Automation Architectures for HTS and Their Impact on Productivity" Joseph Zock Director Screen Development Cellomics, Inc. Presentation: "The High Content Screening (HCS) Platform for Improving Decisions in Drug Discovery" 7:00: Dinner: Sponsored by Network Science Corporation [ ========================================================= ] Wednesday, March 17 Session 3: Informatics 8:15 - 9:00: Applications of New Technology Christopher Ahlberg Chief Executive Officer Spotfire, AB 9:00 - 11:45: Session Chair: Andrew Rusinko Assistant Technical Director Medicinal Chemistry Alcon Laboratories Michael Gilson CARB Fellow, NIST Research Chemist Presentation: "A Public Molecular Recognition Database" J. Alan Menius Project Manager, Chemoinformatics Glaxo Wellcome, Inc. Presentation: "Determining Important Structural Features Across Targets Through Analysis of HTS Data" Ramaswamy Nilakanatan Principal Research Scientist Wyeth-Ayerst Research Presentation: "Tools for the Characterization of Large Chemical Databases and Their Applications in Drug Discovery" 11:45 - 1:00: Lunch 1:00 - 3:30: Session Chair: Greg Paris Staff Scientist CAMM (Biophysical Chemistry) Novartis Pharmaceuticals Frank Allen Scientific Director Cambridge Crystallographic Data Centre Presentation: "Knowledge-Bases Derived From the Cambridge Structural Database and Their Application in Molecular Design" Anthony Nicholls President Open Eye Scientific Software Presentation: "Exploring Chemical Shape Space" Don R. Swanson Professor Emeritus, Information Sciences The University of Chicago Presentation: "Computer-Assisted Discovery of Novel Implicit Connections in Text Databases." 3:30: End of Conference Call For Poster Session Abstracts Attendees who wish to present a paper in the Poster Session should submit an abstract for approval by the Conference Organizing Committee by November 30, 1998. Each presenter will be provided with poster board space 4 ft wide and 4 ft high. The title line of the Poster should be placed at the top in letter at least 1 inch in height and should be clearly readable at a distance of 10 ft. Lettering of legends and tables should be clearly readable at a distance of 3 ft. Tacks and masking tape will be available. Abstracts should be limited to one page, twelve point font and must contain: * The title of the presentation * The names, affiliations, and full contact information for each of the authors. The presenter for the poster should be listed as its first author. * The abstract. If structures are part of the abstract, please submit them separately as a ChemDraw or ISIS Draw formatted file. The Charleston Conference Committee will notify authors of acceptance of their poster. Please note: Only 15 posters will be accepted for presentation at this conference. If you would like to receive additional details about the meeting, please use this e-mail link and give us your name, e-mail address, and telephone and Fax number or contact us at: Network Science Corporation 412 Carolina Blvd Isle of Palms, SC 29451 Tel: (843)886-5008 Fax: (843)886-5924 E-mail: editors@www.netsci.org The Accommodations The Wild Dunes conference center, located near historic Charleston South Carolina, offers a variety of activities including two and one-half miles of private beach, two world class golf courses, several tennis courts, and a heated pool. Housing will be available beginning Saturday, March 13. To facilitate a lively exchange of ideas with colleagues in a casual setting, attendance at this meeting will be limited. A block of rooms has been reserved with the conference center at a special discounted rate for attendees. Rooms have also been reserved at the new Inn at Wild Dunes. Room rates for either single or double occupancy are listed below. Accommodations can be secured with a deposit equivalent to one night's rate. If you have questions, please contact us via e-mail at editors@www.netsci.org. The Boardwalk Villas at Wild Dunes Resort are three and four floor structures with a central staircase. Each floor offers a bedroom with a separate security lock and key, private bath, television, telephone with voice mail, and coffee maker. The Villas are located in the area of the Grand Pavilion, near the Island House Conference Center. A number of the Villas are oceanfront. The Villa rooms contain either a queen, king or two double beds. There is a resort amenity fee of $9.00 per day charged to each room. The fee covers on-property transportation, access to the fitness center, one hour daily court time at the tennis center, incoming faxes, unlimited local calls, and no access fees for 800-number, credit card or collect calls. Rooms in the newly opened Boardwalk Inn are $119 per night. Each room is furnished with either a king bed or two queen beds. Smoking and non-smoking rooms are available. The Inn features an excellent restaurant, The Grill, which offers both indoor and outdoor dining. Cancellations: We regret that refunds will not be issued for room accommodations canceled after January 30, 1999. [ -------------------------------------------------------- ] Other Information Publications: Network Science Corporation's policy for the Charleston Conference states that there shall be no publication of information disclosed at the Conference without prior written approval from both the contributor quoted and the Conference Coordinator, except where the contributor initiates release of a contribution, in which case the approval of the Coordinator is not required. Only the Conference Coordinator may publish or release for publication non-technical information concerning the Charleston Conference. Payments: The conference registration fee is $895 ($695, academic). This includes all breakfasts, lunches, refreshments, Monday evening's dinner, and the conference party on Tuesday evening. Payment is required to process your registration. Please enclose a personal or company check made payable to Network Science Corporation (EIN: 57-1038302) or FAX your registration, Visa or MasterCard number, and expiration date to Network Science at (843)886-5924. You may also register by phone with a Visa or MasterCard by calling (843)886-5008. Cancellations: All cancellations will be subject to a $200 administration fee. In order to receive a prompt refund, your notice of cancellation must be received in writing (by letter or fax). The registration may be transferred to another member of your organization for attendance at this meeting only. In the event of a conference cancellation, Network Science Corporation assumes no liability for non-refundable transportation costs, hotel accommodations or additional costs incurred by registrants. Network Science regrets that cancellations can be accepted only up to January 30, 1999. After this time, no refunds can be issued. For those attendees who do not wish to rent a car, Network Science has made arrangements with Charleston Express to provide shuttle service from the Charleston Airport to Wild Dunes with a return at the end of the conference. If you would like to take advantage of this service, please indicate your arrival and departure date and time on your registration form. The roundtrip cost for the shuttle is $35 which can be charged to your Visa or MasterCard at the time of registration. [---------------------------------------------------------] Registration Form Meeting and Housing Please Note: This form will reserve your space at the Charleston Conference. In order to guarantee your reservation, you must send your payment and registration form to Network Science at: Network Science Corporation 412 Carolina Blvd. Isle of Palms, SC 29451 Tel: 843-886-5008 Fax: 843-886-5924 E-mail: editors@www.netsci.org Name: Badge Name: Title: Department: Company: Address: City: State: Code: Country: Phone: Fax: Home Phone (For hotel reservations): E-mail address: Arrival Date (check in 4:00 p.m.) Departure Date (check out 11:00 a.m.) Do you need shuttle service from the airport to Wild Dunes? Arrival Flight Information: Number of people in your party: Registration fee: Commercial ($895) Academic ($695) Speaker Please select your choice of accommodations from the options listed below: Type of Unit Rate per Night ---------------------------------------------------------------- First floor Boardwalk Room (828 square feet that includes a private kitchen and living room) $115.00** Boardwalk Room second floor (360 square feet) $84.00** Boardwalk Room third floor (280 square feet) $84.00** Boardwalk Room fourth floor (425 square feet) $94.00** The Inn at Wild Dunes $119.00** **All room rates are for single or double occupancy. Rates do not include 6% South Carolina State Sales Tax, 5% South Carolina Accommodations Tax and a $9/day Service Charge. All accommodations require a two night minimum stay. A deposit equal to one night's stay is due with registration to secure your reservation. All reservations should be made as early as possible in order to guarantee specific accommodations and group rates. Your advance deposit will be applied to your account or be returned with 14 days notice should cancellation be necessary. Should you cancel less than 30 days before arrival, or fail to cancel a reservation, your one night's deposit will be forfeited. Please note that Wild Dunes is comprised of privately owned villas; therefore, bedding arrangements are not standardized as in hotels. Credit Card: Visa MasterCard Credit Card Number: Expiration Date: If it is more convenient, please print this registration form and FAX it to Network Science at (843)886-5924 or mail it to: Network Science Corporation 412 Carolina Blvd Isle of Palms, SC 29451 From chemistry-request@www.ccl.net Tue Nov 10 10:09:41 1998 Received: from dmtsun.epfl.ch (msm@dmtsun.epfl.ch [128.178.153.21]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA00513 Tue, 10 Nov 1998 10:09:33 -0500 (EST) From: msm@dmtsun.epfl.ch Received: (from msm@localhost) by dmtsun.epfl.ch (8.8.X/EPFL-8.1a) id QAA10520 for chemistry@www.ccl.net; Tue, 10 Nov 1998 16:09:29 +0100 (MET) Date: Tue, 10 Nov 1998 16:09:29 +0100 (MET) Message-Id: <199811101509.QAA10520@dmtsun.epfl.ch> To: chemistry@www.ccl.net Subject: MSM 99, Puerto Rico, Call for Papers Content-Type: text FINAL ANNOUNCEMENT AND CALL FOR PAPERS International Conference on Modeling and Simulation of Microsystems MSM 99 San Juan Marriott & Stellaris Casino Puerto Rico, U.S.A. April 19-21, 1999 Abstract Deadline: Nov. 30, 1998 USA: http://www.iamcm.org/MSM99 Europe: http://dmtwww.epfl.ch/MSM99 An Interdisciplinary Integrative Forum on Modeling, Simulation and Scientific Computing in the Microelectronic, Semiconductor, Sensors, Materials and Biotechnology fields Sponsored By: IEEE Electron Devices Society Motorola Swiss Federal Institute of Technology of Lausanne International Association of Mathematical and Computer Modelling Applied Computational Research Society TIMA-CMP Laboratory, France ISTEC Microcosm Technologies, Inc. Molecular Simulation, Inc. __________________________________________________________________ MSM is the arena for advancing computational high technology by providing an evolving foundation for applied modeling, simulation and scientific computing. MSM emphasizes an interdisciplinary approach to computational sciences research, addressing issues of mutual interest and encouraging bridges between adjacent specialties. The primary goal of this conference is to bring together researchers, designers, programmers and vendors involved in microsystem developments (semiconductor, sensors, materials, and biotechnology) to facilitate cross fertilization of ideas and exchange of information. __________________________________________________________________ Scheduled Key Note Lectures: - Dr. Len Borucki - Motorola, USA - Dr. Heather B. Dussault - DARPA/ETO, USA - Prof. Michael G. Pecht - University of Maryland, USA - Prof. Jean-Louis Sanchez - ULAAS/CNRS, Toulouse, France - Prof. Gerhard Wachutka - Technical Univ. of M’nich, Germany - Prof. Jacob White - Massachusetts Inst. of Technology __________________________________________________________________ Full Day Workshop - Computational Initiatives in Biotechnology Exploring current and emerging computational research opportunities within the biotechnology and bioscience areas. Chair: Dirk Bussiere, Abbott Laboratories, topics include: Computational Structural Biology Computational Genomics and Bioinformatics Computational Protein Engineering Computational Chemistry for Rational Drug Design and Discovery __________________________________________________________________ Special Sessions - Computational Methods for Microfluidics Chair: Narayan Aluru - Univ. of Illinois Urbana-Champaign - DNA Chip Technology Chair: Bruce Eichinger - Molecular Simulations, Inc. - System-Level Modeling and Simulation of MEMS Chair: Gary K. Fedder - Carnegie Mellon University - Computational Extraction of Compact Model Parameters for ULSI and MEMS Chair: Jan G. Korvink - Univ. of Freiburg, Germany - Silicon Front-End Technology: Computational Materials Modeling and Simulation Chair: Mike Masquelier - Motorola - Modeling and Simulation of Quantum Devices and Systems Chair: Dragica Vasileska - Arizona State University __________________________________________________________________ MSM Topics and Application Areas The conference provides a forum for analyses and discussions about how to develop interdependent software packages, how to establish interfaces and cooperation strategies and how to deploy simulation methods progressing towards efficient modeling of complete microsystems. The following non-exclusive list includes the main Topics and Application Areas that help in the progression towards the stated objectives: TOPICS: Mathematical Modeling and Scaling Laws Numerical Methods Finite and Boundary Element Methods Process, Device and Circuit Simulation Model Calibration and Validation Equipment Modeling Computational Materials Combinatorial Chemisty Atomistics and Molecular Simulation Computational Genomics and Bioinformatics Co-simulation and Optimization System and Multi-level Modeling Artificial Intelligence and Expert Systems Virtual Reality and Computer Vision Data Bases, Data Exchange and Translators APPLICATION AREAS: Semiconductors and Microelectronics Advanced Packaging and Interconnects Micro Electro Mechanical Systems Smart Sensors and Structures Advanced Lithography and Photonics Metrology Microfluidic Systems Biotechnology and Structural Biology DNA Chip Technology Environmental Monitoring Manufacturing and Scheduling CAD/CAE/CAM __________________________________________________________________ Abstracts due: November 30, 1998 __________________________________________________________________ Exhibitor space is available. Please check the WWW-site USA: http://www.iamcm.org/MSM99 Europe: http://dmtwww.epfl.ch/MSM99 for more information concerning registration, lodging, abstract submission and deadlines. From chemistry-request@www.ccl.net Tue Nov 10 14:02:37 1998 Received: from hotmail.com (law-f38.hotmail.com [209.185.131.101]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id OAA07187 Tue, 10 Nov 1998 14:01:37 -0500 (EST) Received: (qmail 19309 invoked by uid 0); 10 Nov 1998 19:00:25 -0000 Message-ID: <19981110190025.19308.qmail@hotmail.com> Received: from 128.102.199.140 by www.hotmail.com with HTTP; Tue, 10 Nov 1998 11:00:25 PST X-Originating-IP: [128.102.199.140] From: "Joe Jensen" To: chemistry@www.ccl.net Subject: comp. chem/atmos. chem in europe MIME-Version: 1.0 Content-Type: text/plain Date: Tue, 10 Nov 1998 11:00:25 PST CCLers: In the 1998 Chemistry Nobel citation, it was mentioned that one of the major application of computational chemistry tools is atmospheric chemistry. I know there are few groups in USA using computational chemistry for atmospheric problem. I would appreciate to receive information on the research groups/labs in EUROPE, especially in Germany, France and England working on atmospheric chemistry using computational chemistry tools. Thanks.. -Joe ______________________________________________________ Get Your Private, Free Email at http://www.hotmail.com From chemistry-request@www.ccl.net Tue Nov 10 20:57:57 1998 Received: from xx1.icas.ac.cn (root@[159.226.64.181]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA19122 Tue, 10 Nov 1998 20:57:50 -0500 (EST) Received: from zhangxd ([192.168.2.32]) by xx1.icas.ac.cn (8.8.7/8.8.7) with SMTP id VAA03552; Sat, 11 Nov 1995 21:26:08 GMT Message-ID: <000901be0d9d$2c6e3840$2002a8c0@zhangxd.icas.ac.cn> Reply-To: "zhangxd" From: "zhangxd" To: , "Adam Hodgkin" Subject: one question Date: Wed, 11 Nov 1998 10:00:17 -0800 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 4.72.3110.1 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 hi, netters, I have one question on the output of Gaussian 92/dft. They are following: Rotational constants (GHZ): 0.0257620 0.0098544 0.0086429 Standard basis: VSTO-3G* (5D, 7F) There are 522 symmetry adapted basis functions of A symmetry. nuclear repulsion energy 11764.6532633680 Hartrees. Final CNDO energy -1000.74156322 Berny optimization. Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.94006. Item Value Threshold Converged? Maximum Force 0.032355 0.000450 NO RMS Force 0.007218 0.000300 NO Maximum Displacement 0.000230 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-4.560706D-04 Optimization stopped. ********************************************************************** Population analysis using the SCF density. ********************************************************************** I think it is not converged. Now I wonder to know whether the results is converged. Why? Thanks in advance. Xiao dong From chemistry-request@www.ccl.net Tue Nov 10 22:35:00 1998 Received: from hestia.its.deakin.edu.au (hestia.its.deakin.edu.au [128.184.136.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id WAA19621 Tue, 10 Nov 1998 22:34:58 -0500 (EST) Received: from [128.184.88.60] (ara10.bcs.deakin.edu.au [128.184.88.60]) by hestia.its.deakin.edu.au (8.8.8/8.8.8) with ESMTP id OAA09592 for ; Wed, 11 Nov 1998 14:34:33 +1100 (EST) X-Sender: lim@128.184.136.2 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 11 Nov 1998 11:27:06 +1000 To: chemistry@www.ccl.net From: "Kieran F Lim (Lim Pak Kwan)" Subject: CCL: full summary -- a good graphing analysis package thank you to everyone who contributed. >We are seeking a dual platform (Mac and PC) graphing and analysis >package. This should have the ability to do > - curve fitting (including user-defined functions) > - 2-d and 3-d plots > - plots suitable for insertion into both hardcopy and electronic > documents (not everthing does the latter well!) the concensus seems to be: 1. Igor Pro Mac and PC http://www.wavemetrics.com http://macweek.zdnet.com/mw_1017/news_igor.html 2. Origin PC only http://www.microcal.com 3. symbolic algebra, spreadsheet programs, etc -- eg Mathematica http://www.wolfram.com MatLAB http://www.mathworks.com MicroSoft Excel A full summary follows in 5 sections: dual platform -- the subject of my original question PC only ) MAC only ) -- not what I was seeking but useful information others ) list of contributors :-) A selection of contributors' comments is included and is indicated by a ">" in the margin. My comments have no ">". Kieran ========================================================= DUAL PLATFORM 1. Igor Pro >Igor was initially written for Mac but now runs on PC as well. It has >superb curve fitting with user-definable functions. You can control every >detail of publication plots, including special characters, stacked plots >etc. Igor was designed with ordinary 2-D plots in mind but it can now do >3-D plots as well. From Igor you can make PICT, EPS, and PS files. From >these I have been able to make PDF, JPEG, etc files with the relevant >external program >Furthermore, what I appreciate very much is the possibility to add extended >operations (in C language) to perform data acquisition and/or calculations. >The software "Igor" (Wavemetrics, Oregon) is great, but it doesn't >do 3-D plots (it does image and contour plots, though). http://www.wavemetrics.com http://macweek.zdnet.com/mw_1017/news_igor.html 2. KaleidaGraph IMHO some mixed feedback (good and bad) about this. >For all plots and curve fits two-dimensional, >nothing beats KaleidaGraph IMHO. It is an incredibly >fast, robust program available for Macs and PCs. >Moreover it is easy to use - I have shown freshman >students how to make fairly complex plots in minutes. >It is trivial to add error bars (x and/or y axis) >to some or all of the points of a data set. >You can easily define your own curves for plotting to >compare with your data, use their pre-set fitting >routines (which are quite robust) or define your own >function for fitting. >The graphics it produces are camera-ready when printed >on a laser printer. In short: >I have been using KG for many years and highly recommend it. >It's available from Synergy Software, and is CHEAP with >an academic discount. (www.synergy.com; (610) 779-0522 is the >number (unless it's changed since last time I called). >KaleidaGraph will run just fine on a Mac Classic (I do this sometimes >in a pinch) and is screamingly fast on even a minimal PowerMac. >Kaleidagraph runs on both platforms but it's a pretty feeble program. >Although we use it here in the undergrad general chem. lab course, it's not >really versatile enough for serious research use. http://www.synergy.com 3. Mathematica >Mathematica does all of these things well (and more). You can find out >more about Mathematica at > http://www.wolfram.com >Some examples of chemistry applications of Mathematica can be found at > http://www.wolfram.com/engineering/users.html >and some research papers in Chemistry and Chemical Engineering that have >used Mathematica are listed at > http://www.wolfram.com/papers/chem.html > ... in regards to complex surface plots containing >more than one surface that overlap - Mathematica will render them >together. >In addition, I find it to be an excellent teaching tool. > Since you specifically asked about print quality graphics > let me also toss into the mix the suggestion that you > explore an add on for Mathematica made by Conix > called "Conix 3D Explorer"--it's an OpenGL based > rendering engine. When used with Mathematica you can > create some truly spectacular, print quality, images > --makes eye catching 3D plots. 4. MatLAB by Mathworks >MATLAB works on PCs, Macs and Unix platforms and does all that you ask. >I'll put in a vote for Matlab. Although both of these >packages now have similar functionality, Matlab started >as a numerical analysis package and has retained leadership in >this area (those who are more familiar with Mathematica, >please feel free to argue). Mathematica began as a symbolic math >package and has pretty good 2D and 3D graphics by comparison. >I really like Matlab's scripting language however. It's open API >allows us to integrate it tightly with other code. >Recent introduction of more advanced data structures etc. is very >appealing too. One can also convert Matlab scripts into C code >for better performance. Why have all the overhead for symbolic >math when you really want to do numerical operations like >curve fitting? Just my personal preference. http://www.mathworks.com 5. MicroSoft Excel >It does 2D- and 3D-plots. It does curve fitting. It's multi-platform. You >can cut and paste plots as graphics. Most importantly, many people use it, >and there are a lot of third-party books and documentation on the software. yes, all this is true. Excel does meet all the minimum requirements which I specified ... our experience of it at Deakin U is that something *more* powerful is required. 6. DeltaGraph >and has some advantages like keeping both data and plots in the same file. >DeltaGraph also does contour and surface plots, but at last look the >smoothing capabilities were either non-existent or primitive. http://www.spss.com/software/deltagraph/ we have some experience with DeltaGraph at Deakin U ... it is great for everything except insertion into other documents which are then used for printing ... ========================================================= PC ONLY 1. Origin by Microcal Software Inc. several contributors nominated Origin, and we also use it in our group, at Deakin University, but unfortunately it does not have a Mac version. > Thank you for your recent inquiry. At this time, we do not have a Mac > version of Origin, nor do we have plans for one in the immediate future. > Origin version 5.0 runs Windows 95 (and 98) as well as Windows NT. http://www.microcal.com 2. AXUM on a PC >I am myself using AXUM on a PC. It has all the features you require and >many more. >It has curve fitting possibilities with user-defined functions, its own >programming >language for advanced treatment, has script files very usefull for >repetitive treatments >of data of similar structure. It can export to postscript files which I >use for electronic >document. http://www.mathsoft.com/axum/ 3. SigmaPlot > We really like SigmaPlot. It is certainly very good at producing >plots for insertion into MS-Word documents. It has lots of curve-fitting >options. We do not use 3-d plots much, so I cannot comment on its >capabilities there. Also, I do not know what the Mac version is like. I am informed that the Mac version is not as up-to-date as the PC version and hence have listed it under "PC only" here. http://www.spss.com/software/science/sigmaplot/ 4. Tecplot (Amtex Engineering: PC and UNIX versions) http://www.amtec.com 5. PV-wave from Visual Numerics ========================================================= MAC ONLY 1. Spyglass Transform >For contour and surface plots, the best program for the Mac in regards >to ease of use and quality of results is Spyglass Transform (www.fortner.com). >Its contouring routines are accelerated for PowerPC and have very good >smoothing and interpolation options. http://www.fortner.com 2. ProFit a check of the website shows no mention of a PC version http://www.quansoft.com/index.html OTHERS ========================================================= MAthcad http://www.mathsoft.com Winmaple Prism (Graphpad) GENPLOT http://www.genplot.com (PC and UNIX only) IDL (interactive data language), which has > excellent graphics support. It's uses a LISP language interpreter > and can be programmed similarly to FORTRAN, with some advantages > (automatic matrix recognition without doing the do loops). IDL is > available for unix and PC Windows (Mac I do not know) and is widely > used. Theere are different curve fitting routines build in and > fitting functions can be user defined. xmgr for your 2D graphics. > It is easy to use, and includes non-linear curve fitting. > It is free software and runs on any UNIX implementation including > Linux, and therefore will run on your PC and Mac machines. SURFER, produced by Golden Software > originally produced for geological applications, > it is a great graphing (2D, 3D, overlays, and more) program Cricket Graph Horizon freeware stuff ported from the unix world such as MacVogel GLE > which I like BUT it is not as easy > to find it on the net as it was say 4 years ago. Also I run it under LINUX > and had a "tame" systems adminstrator to help when I had problems (changes > to source code). In addition it works like very old graphing software with > the equivalent of "move to" type instructions and is not "user friendly" > although it is easy to use. > I would however recomend it to someone who likes a program which puts > things wrer it is told to put them. A comprehensive comparison (in horrible English (-:) of the > packages GAUSS, Macsyma, Maple, Mathematica, Matlab, MuPAD, O-Matrix, > Ox, and S-Plus can be found under > http://www.informatik.uni-frankfurt.de/~stst/ncrunch.html ========================================================= CONTRIBUTORS: Paul Abbott Thomas R. Rizzo Maurizio Becucci Matthew Fewell Osman Sorkhabi Michel Lavollee Evan Bieske Deepak Singh Frederick R. Bennett Bertrand GIRARD Gerard Parlant Godfrey Beddard Pedro A. Enriquez Palma Nicolas Daugey Stephen Ashworth Benoit Soep Mark Weber Robert Maier Bruce E. Wilson George McBane W. R. Smith Millard Alexander Robert J. Le Roy Krzysztof Szalewicz Timothy S. Zwier Emily J S Brown David S. Perry K. Ravichandran Robert Q. Topper Mary Ann H. Smith R. Bruce Weisman Jacques-E. Moser Darren Andrews Gendron, Denis (IMS) Joel Bowman Hairong Shang berry@rainbow.uchicago.edu David van der Spoel Hua Guo Deborah Levin Robert W. Zoellner" Kirk Peterson Michael Kellman Joseph M. Zaug Oleg Shestakov John Bahr Paul G. Tratnyek fwei Jojo Uichanco John Riley Roger Anderson Nick DeMello Michael Lawrence Chabinyc Greg Metha Richard Gillilan Gary Bryant Dahv Kliner Gerald Loeffler Paul G. Tratnyek Richard Brian Mc Cool ------------------------------------------------------------ Dr Kieran F Lim Biol. and Chemical Sciences (Lim Pak Kwan) Deakin University ph: + [61] (3) 5227-2146 Geelong VIC 3217 fax: + [61] (3) 5227-1040 AUSTRALIA mailto:lim@deakin.edu.au http://www.deakin.edu.au/~lim