From jkl@ccl.net Fri Mar 10 02:11:04 1995 Received: for jkl@ccl.net by www.ccl.net (8.6.10/930601.1506) id CAA01974; Fri, 10 Mar 1995 02:02:47 -0500 Date: Fri, 10 Mar 1995 02:02:47 -0500 From: Jan Labanowski Message-Id: <199503100702.CAA01974@www.ccl.net> To: chemistry@ccl.net Subject: Support letters countdown... Cc: jkl@ccl.net Dear CCL readers, This is an update on support letters for the CCL (if you missed it, send a message: select chemistry get /ccl-proposal/message.txt to MAILSERV@ccl.net). If you have not written a support letter yet, please do. There is still time, since I will be collecting letters until the end of next week. After that, I have to start using your letters. I have sent confirmations via e-mail to all people who forwarded me the support letters via FAX or regular mail, and which I received today before about 1pm of my time. Thank you again. If you did not get the confirmation please contact me, so I can check again. It is quite possible that the FAX ran out of paper, or the letter was misplaced, or I messed up. The last week was much better. Thank you for listening to my appeals. If you did not write yet, please do it now. The statistics below includes only regular letters and FAXes (of you send a regular letter and a FAX, the letter is counted only once). If the letter was signed by more than oneperson, I counted this letter as many times as there were signatures (as you see, I try to be optimistic...): Domain Total Letters Percent Name Subscribed Received Responded ar 3 0 0.00 at 21 6 28.57 au 52 10 19.23 be 33 8 24.24 br 16 2 12.50 ca 78 10 12.82 ch 26 2 7.69 cl 5 0 0.00 cn 5 0 0.00 co 2 0 0.00 cz 3 1 33.33 de 145 19 13.10 dk 15 5 33.33 ee 4 1 25.00 eg 2 0 0.00 eq 1 0 0.00 es 46 13 28.26 fi 14 2 14.29 fr 43 9 20.93 gr 5 1 20.00 hk 3 1 33.33 hr 7 1 14.29 hu 13 5 38.46 ie 1 0 0.00 il 26 9 34.62 in 9 0 0.00 ir 3 0 0.00 it 33 5 15.15 jp 33 2 6.06 kr 11 2 18.18 lv 1 0 0.00 mx 11 5 45.45 nl 42 8 19.05 no 6 1 16.67 nz 2 0 0.00 pl 35 5 14.29 pt 1 1 100.00 ru 4 0 0.00 se 18 3 16.67 sg 5 0 0.00 sk 5 0 0.00 su 5 0 0.00 th 2 0 0.00 tr 3 0 0.00 tw 9 0 0.00 uk 125 26 20.80 us 5 0 0.00 ve 1 0 0.00 za 9 2 22.22 com 346 63 18.21 edu 734 81 11.04 gov 79 10 12.66 mil 15 1 6.67 net 12 0 0.00 org 24 2 8.33 ---------------------------------------- Total: 2157 322 14.93 ^ / | \ | +----------------------------------------------------------------------------- | Yes, there are 20 more addresses on the list than a week ago. This is roughly |the rate of increase in the past few months. I do not see a plateau yet... +----------------------------------------------------------------------------- So it is better, but there is a lot of room for improvement. Please, help... Thanks to all who want to keep the CCL running and growing in the future, and sorry for taking bandwidth on non-CCL topics. Jan jkl@ccl.net -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From FOX@cmchem.chem.cmu.edu Fri Mar 10 08:12:01 1995 Received: from cmchem.chem.cmu.edu for FOX@cmchem.chem.cmu.edu by www.ccl.net (8.6.10/930601.1506) id HAA05740; Fri, 10 Mar 1995 07:56:19 -0500 From: Date: Fri, 10 Mar 1995 7:55:36 -0500 (EST) To: chemistry@ccl.net CC: FOX@cmchem.chem.cmu.edu Message-Id: <950310075536.30e02bb2@cmchem.chem.cmu.edu> Subject: Gaussian 94 workshop, June 6-9, Erlangen Germany INTRODUCTION TO GAUSSIAN 94: THEORY AND PRACTICE Date: June 6-9, 1995 Location: CCC Erlangen, Germany Cost: $250.00 U.S. Contact: Workshop coordinator at Gaussian, Inc. FAX: (412)279-2118 E-mail: info@gaussian.com The CCC is pleased to host "Introduction to Gaussian 94: Theory and Practice." This workshop will be presented on June 6-9, 1995 at the CCC at University of Erlangen. The workshop will cover the full range of methods available in the Gaussian 94 package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of questions. The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers active in the field. The workshop is open to researchers at all levels of academic, government and industrial research. Please contact the Gaussian, Inc. offices for an application and further details. Instructors: Dr. Michael J. Frisch Lorentzian, Inc. Prof. H. Bernard Schlegel Wayne State University Dr. Douglas J. Fox Gaussian, Inc. Prof. Paul Schleyer CCC Tentative Agenda Topics: Introduction to Electronic Structure Theory MCSCF Methods and Applications Geometry Optimization Techniques Electron Correlation Methods Density Functional Theory Methods Excited States via CI Singlets Thermochemistry via Model Chemistries Interpretation of Results and Molecular Properties Solvent Effects on Molecular Electronic Structure Gaussian Utilities From kdunlop@sun4.cariboo.bc.ca Fri Mar 10 10:11:21 1995 Received: from sun4.cariboo.bc.ca for kdunlop@sun4.cariboo.bc.ca by www.ccl.net (8.6.10/930601.1506) id JAA07915; Fri, 10 Mar 1995 09:23:32 -0500 Received: by sun4.cariboo.bc.ca (4.1/SMI-4.1-DNI) id AA22436; Fri, 10 Mar 95 06:23:11 PST Date: Fri, 10 Mar 1995 06:23:10 -0800 (PST) From: dunlop Subject: Laser Control of Chemical Reactions To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am a second year chemistry major and I thought that this would be the place to ask my question. Strangely enough, it is for my Economics class, but it does concern chemistry. One part of my assignment is to join a mailing list which might know more about a technological innovation. I found a very interesting article in the March 1995 Scientific American. p 56 entitled "Laser Control of Chemical Reactions". I would very much appreciate any information on its possible success or failure in the market place. The article mentioned that it has been around years, but it does mention that coherent control started in the mid-1980s. Thanks! (I hope I get something... anything that I can put in my assignment :) From gabriel@jg1.bchem.temple.edu Fri Mar 10 10:17:57 1995 Received: from jg1.bchem.temple.edu for gabriel@jg1.bchem.temple.edu by www.ccl.net (8.6.10/930601.1506) id JAA08572; Fri, 10 Mar 1995 09:59:40 -0500 Received: by jg1.bchem.temple.edu (931110.SGI/911001.SGI) for CHEMISTRY@ccl.net id AA26616; Fri, 10 Mar 95 06:09:05 -0800 Date: Fri, 10 Mar 95 06:09:05 -0800 From: gabriel@jg1.bchem.temple.edu (Dr. Jerome L. Gabriel) Message-Id: <9503101409.AA26616@jg1.bchem.temple.edu> To: CHEMISTRY@ccl.net Subject: Xservers for Windows Here is the summary of the responses that I received for my query on Xservers for Windows which are compatible with WinSock. I have edited the files to conserve space. FROM: Dr. Piotr Bala bala@phys.uni.torun.pl I have been using for few months, an Xserver for Windows called xwin from Stranet. There is also DOS version avaliable. I am using this software to open Xsessions from SGI Indy, or SUN workstations on PC (386, 486) through ethernet. The PC is running WINDOWS with Trumpet Winsocket. You are interested in SLIP acces, and I think it should also work. In my oppinion this program is easy to instal and use, provides resonable speed and quality. The version I am using does not support GL graphics language, so GL applications are restricted to the SGI console. Micro X-WIN ----------- Micro X-WIN is for the user who wants to run X in an integrated environment. Micro X-WIN will, by default of MS Windows, support all the popular graphics accelerators which have a MS Windows 3.1 driver. Cut and Paste of text between MS Windows and X windows is supported. X-WIN uses either the local Microsoft window manager or allows use of a remote window manager (motif, open look, twm, ...) in a single window mode. Supports: FTP Software PC/TCP Sun PC-NFS Lanera TCPOpen WinSock System requirements: 4MB+ memory 4MB free disk space Microsoft compatible mouse and driver VGA/SVGA/Accelerators (Microsoft supported) ethernet card (packet driver supported) Microsoft Windows 3.1 Pricing: LIST EDUCATIONAL C-X-C (Edu. Site Lic.) ------- ----------- ------ $150.00 $90.00 $10.00 ============================================================================== Micro X-DOS ----------- Micro X-DOS is for the more serious user in the DOS environment. X-DOS runs in either extended or expanded memory. All standard functions and the shape extension are included. International keyboard support is provided. X-DOS requires at least 2MB but 4MB is recommended. Bootp is supported. Rsh and rexec are supplied. Supports: FTP Software PC/TCP Sun PC-NFS Novell LAN WorkPlace for DOS Beame & Whiteside BW-TCP Lanera TCPOpen System requirements: 2MB+ memory 3MB free disk space Microsoft compatible mouse and driver VGA (Most chipset supported - VESA driver included) ethernet card (packet driver supported) DOS 3.x or better Also Included: SNTCP (Integrated TCP/IP) Pricing: LIST EDUCATIONAL C-X-C (Edu. Site Lic.) ------- ----------- ------ $100.00 $60.00 $5.00 ============================================================================== Micro X-enlite -------------- Micro X-enlite is en(hanced)lite, the next step up from X-lite. Like X-lite, X-enlite supports the packet drivers, uses CONFIG.TEL, and has an integrated TCP/IP. X-enlite runs in either extended or expanded memory. All standard functions and the shape extension are included. International keyboard support is provided. X-enlite requires at least 2MB but 4MB is recommended. Bootp is supported. Supports: Novell LAN WorkPlace for DOS System requirements: 2MB+ memory 3MB free disk space Microsoft compatible mouse and driver VGA (Most chipset supported - VESA driver included) ethernet card (packet driver supported) DOS 3.x or better Also Included: SNTCP (Integrated TCP/IP), rsh, rexec Clarkson (Crynwr) Packet Drivers NCSA telnet, ftp, lpr, lpq, ... Pricing: LIST EDUCATIONAL C-X-C (Edu. Site Lic.) ------- ----------- ------ $75.00 $45.00 $5.00 ============================================================================== Micro X-lite ------------ This package is aimed at the current NCSA Telnet user who would like to have an X11 graphical interface. X-lite has an integrated TCP/IP, uses CONFIG.TEL, and interfaces to the packet drivers. If you have VGA capable PC's that are currently running NCSA Telnet, then X-lite would be your most inexpensive step up to X. X-lite runs in 640KB (conventional memory) on 286/386/486 type PC's. Make no mistake, this is a functioning package with an integrated TCP/IP. X-lite is the ideal package for the low end user wanting to run an xterm or vi or mail or xmh or etc. (i.e. It is not meant for those wishing to run math or graph packages.) The only standard function missing is the arc code. This means that a few clients like xeyes will not display, while most all clients like xterm, xedit, xv, xmh, xgif, and xclock will. Bootp is supported. X-lite is normally shipped with only the MISC (fixed) fonts, but the standard 75dpi fonts are available for those needing them. System requirements: 640KB memory 2MB free disk space Microsoft compatible mouse and driver VGA (Most chipset supported - VESA driver included) ethernet card (packet driver supported) DOS 3.x or better Also Included: SNTCP (Integrated TCP/IP), rsh, rexec Clarkson (Crynwr) Packet Drivers NCSA telnet, ftp, lpr, lpq, ... Pricing: LIST EDUCATIONAL C-X-C (Edu. Site Lic.) ------- ----------- ------ $40.00 $20.00 $5.00 FROM: Serge Pachkovsky ps@ocisgi7.unizh.ch X-servers which will run under Windows/winsock are numerous, with my personal favorit being Xwin, (fully functional) demo of which is available from ftp.cica.indiana.edu:/win3/xwindemo.zip. Unfortunately, you should not expect too much from such combination. Aside from the speed (which, depending on your connection, will range from glacial to merely very slow), you will have a lot of trouble trying to run SGI applications. Although most of the basic clients (xterm, window managers, xman, xrn, ghostview, xview, etc.) probably will run, using any non-trivial SGI application (including explorer, insight, jot, debugging/profiling tools, sound and image manipulation utilities) requires GL extensions on the server side, which are much more difficilt to come by than valilla X11 server. FROM: Peter S. Shenkin shenkin@columbia.edu You won't be able to display GL applications; if the applications are OpenGL, you'll need OpenGL on the PC. FROM: Butch Carreira butch@sunlc2.chem.uga.edu The best one I've used is Xceed/W by Hummingbird Communications Inc. I have used it over two winsock.dll's. The trumpet package and the pc-nfs package. Both work. On a fast connection the pc-nfs is a bit faster but over a modem (slip) the two are about equal. If your application is heavy with graphics you might find a slip X connection to be VERY slow. FROM: Steve Williams WILLSD@conrad.appstate.edu I am using hummingbird communications product called exceed. The current version is 4.1. It comes with a winsock (I use trumpet) compliant network version as well as a version that runs over serial lines. I use the network version in my office and the seial version (with a 28.8 kbaud modem) at home. It (the serial version) is somewhat slow, but I can run unichem under x with it on a rather remote machine (about 150 miles away). The ethernet version is quite zippy. FROM: Tom Pierce rs0thp@rohmhaas.com Exceed 4 from Hummingbird works well with winsock. FROM: Michael A. Wilso mwilson@max.arc.nasa.gov I have a SLIP account that I use from home. I use Trumpet Winsock (which is a Shareware product that include a setup screen for SLIP and PPP connections, and dialup scripts for logging into SLIP accounts). It costs about $25, and has worked fine on both my PC at work with an ethernet card and my PC at home, with a 14.4 modem. This gets you a Winsock compliant TCP/IP Stack. I use Starnet Communications' package Micro-X. a full-featured demonstration copy is available at most of the big ftp sites as win3/demos/xwindemo.zip. A licensed copy is $150 regular or $90 govt./academic use. I use this both at home (modem) and at work (ethernet card) and have had no problems with it. Starnet is working on a 32-bit version which should be a lot faster for Windows NT, or if you have the 32-bit emulator installed under Windows. There are quite a number of packages for both the TCP/IP stack and the X-Server. For the TCP/IP stack, I've tried Chameleon NFS and it performed much better than Trumpet, but it was also a lot more expensive. The only other server that I've tried is X-Vision (from Visionware). It is quite a bit faster than Micro-X. But it costs about $500. I've heard good things about Hummingbird's eXceed, but have not tried it. This is also in the $500 price range. Personally, if you don't have at least a 14.4 modem, then you might find this to be excruciatingly slow. In fact, if you plan on doing any rendering or interactive graphics over a SLIP connection at <= 14.4, then you had better be an exceptionally patient human being. For static images, I have found it to be more convenient to create the image on my workstation, download the file, and then view it on the PC. For more mundane graphical operations (for example, looking at plots with gnuplot) it works fine. If you are doing more sophisticated operations such as rotating scenes or changing molecular conformations interactively, you will probably be disappointed with the speed. Note that I don't do this with the software we use. If you hear opinions that certain software packages work great, please pass the info along. FROM: Jens-Peter Wegener JPW@nov.theochem.uni-hannover.de In our institute we're currently using two diffrent software-products which should work as X-servers for MS-Windows. 1) Micro X-Win, a shareware product, easy setup, easy use, minimal ressources, cheap (~ $90). Best try it yourself, it is available as XWINDEMO.* on many anonymous ftp-sites or on bart.starnet.com. 2) X-Vision from VisionWare, difficult setup, difficult use, lots of ressources, expensive (~ $???). We have not able to have it work the way we want it, yet. FROM: Kris Boulez kris@bionmr1.rug.ac.be Have you already thought about Linux, a free Unix version for PC which includes XFree86 an implementation of X11R6. If you want more info drop me an E-mail FROM: Adrian Wong rg240@fermi.pnl.gov you should look at a software product from NCD which is called "XRemote" or "NCDware". Its runs on Unix/Xterminal/PC with it's own X protocol (so you don't have to have SLIP or anything messy). Basically, your PC/Xterminal over the modem becomes a virtual display on the net. I believe because of compression and other optimizations, this software runs rings around other remote X solutions. The downside is a somewhat complicated setup on the Unix end and you need to be able to dial directly onto your workstation or some other participating machine. All the staff here use this software using Xterminals from home. With a 14.4 kbps line, the response is better than acceptable for plain text work. However, with anything graphical the response and refresh are painfully slow. (*Not* a recommended means of cruising the net with XMosaic). I think you have to be realistic about what can be achieved over a simple serial line... FROM: Magan Govender GOVENDEM@che.und.ac.za There is a program called xappeal which is a dos based X-windows server. It can be obtained via ftp. Greetings from SOuth Africa FROM: Joe Landman landman@hal.physics.wayne.edu I use OS/2 Warp + TCPIP for OS/2 v 2.0 + PMX x server. I can run all my x apps at home over the modem. I warn you that this is painful except for xapps that dont transfer much information. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + + Director + + Molecular Modeling Facility + + Department of Biochemistry , 406 MRB ******************* + + Temple University Medical School * * + + 3420 N. Broad Street * * + + Philadelphia, PA 19140 * * + + * HAVE PROTEIN * + + * * + + Jerome L. Gabriel * ------- * + + 1-215-707-1517 * * + + 1-215-707-7536(FAX) * WILL MODEL * + + * * + + * * + + * * + + E-mail ******************* + + gabriel@jg1.bchem.temple.edu + + + + + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From srheller@ccl.net Fri Mar 10 15:11:25 1995 Received: from origin. for srheller@ccl.net by www.ccl.net (8.6.10/930601.1506) id OAA16915; Fri, 10 Mar 1995 14:53:43 -0500 Received: by origin. (5.x/SMI-SVR4) id AA23714; Fri, 10 Mar 1995 14:50:16 -0500 Date: Fri, 10 Mar 1995 14:50:16 -0500 (EST) From: "Stephen R. Heller" To: orgchem@extreme.chem.rpi.edu, chemistry@ccl.net, jimkrieger@ccl.net, chminf-l@iubvm.ucs.indiana.edu, ics-l@umdd.umd.edu, chemed-l@uwf.cc.uwf.edu, chemind-l@derwent.co.uk Subject: 11th ICCCRE Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I have ben asked to pass on the following infromation about this meeting. Please address all replies to the people in Paris. Thanx Steve Heller, USDA, ARS, Plant Genome Program Bldg. 005, Room 337 Beltsville, MD 20705-2350 E-Mail: srheller@nalusda.gov Phone: 301-504-6055 FAX: 301-504-6231 XIth INTERNATIONAL CONFERENCE ON COMPUTERS IN CHEMICAL RESEARCH AND EDUCATION The XIth ICCCRE will be held in Paris (France), at Cite Internationale Universitaire, between the 17th and 21st of July 1995. The topics selected for emphasis are: Chemical Information Technology Chemical databases: Data, Information and Knowledge Computer-assisted Structural Elucidation and Spectral Simulation Recent advances in Chemometrics Modelling and Molecular Graphics Drug design and QSAR Synthesis Design, Reaction Prediction Computer in Chemical Education Schedule: Monday : Chemical Information Technology and Data Bases Tuesday : Assisted Design: Simulation, Elucidation and Synthesis Wednesday : Chemical Education Thursday : Modelling and Molecular Graphics Friday : Drug Design and QSAR This meeting encompasses 12 plenary lectures, 29 oral contributions and 2 poster sessions. An exhibition of commercial software is also foreseen. Plenary Lectures: S. Heller (USA) : Chemistry on the Internet. Y. Wolman (Israel) : Use of the Internet in Chemical Education M.F. Lynch (United Kingdom) : Automatic Extraction of Chemical. Structure Information from the Text of Patents. K. Varmuza (Austria) : Structure Elucidation in Trace Analysis by Spectrometry/Chemometrics: Old Frontiers and New Approaches. T. Wipke (USA) : New Directions in Synthesis Planning. C. Zheng (China) : CASE - Computer Assisted Structure Elucidation Efficient Use of Unambiguous 2D NMR Correlation Information in Practical CASE for Natural Products. J.-L. Rivail (France) : Modelling Reactivity in Complex Chemical Systems: Solutions, Enzymes, Solid Surfaces. J. Weber (Switzerland) : Recent Progresses in the Modelling of Organometallic Systems. G.W.A. Milne (USA) : 3D Modelling Of Protein-Substrate Interactions. J. Gasteiger (Germany) : Using Nature's Methods to Understand Biological Activity Neural Networks and Genetic Algorithms. G. Klopman (USA) : META a New Program for the Prediction of Metabolic Transformations. W. Karcher (Italy) : The Use of Computer Based QSAR Models in The Assessment of Chemical Risks in the European Union. Oral and Poster Communications: deadline for submission: 15 May 1995. Conference Registration Fee (including lunches) before 1 June 1995 2300 FF after 1 June 1995 3000 FF Student Registration (including lunches) before 1 June 1995 1800 FF after 1 June 1995 2500 FF Accompanying person 500 FF If you would like further information or would like to submit an abstract for a contribution or poster in one of the above sessions then please contact Prof. J.P. Doucet or Prof. A. Panaye at : Conference Chairman : J.-P. Doucet Secretariat Conference : A. Panaye Institut de Topologie et de Dynamique des Systemes 1 rue Guy de la Brosse 75005 Paris - France Tel : 33.1.44.27.44.12 Fax : 33.1.44.27.60.53 e-mail : doucet@itodys.jussieu.fr From srheller@ccl.net Fri Mar 10 16:14:26 1995 Received: from origin. for srheller@ccl.net by www.ccl.net (8.6.10/930601.1506) id PAA18177; Fri, 10 Mar 1995 15:52:15 -0500 Received: by origin. (5.x/SMI-SVR4) id AA23778; Fri, 10 Mar 1995 15:31:58 -0500 Date: Fri, 10 Mar 1995 15:31:57 -0500 (EST) From: "Stephen R. Heller" To: jimkreiger Cc: jurs , jcicshelp , chemistry@ccl.net, chminf-l@iubvm.ucs.indiana.edu, orgchem@extreme.chem.rpi.edu, mikeprice , bachrach , chihara , dekemp , jorge , kehiaian Subject: 11th ICCCRE Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Subject: 11th ICCCRE I have ben asked to pass on the following information about this meeting. Please address all replies to the people in Paris. Thanx Steve Heller, USDA, ARS, Plant Genome Program Bldg. 005, Room 337 Beltsville, MD 20705-2350 E-Mail: srheller@nalusda.gov Phone: 301-504-6055 FAX: 301-504-6231 XIth INTERNATIONAL CONFERENCE ON COMPUTERS IN CHEMICAL RESEARCH AND EDUCATION The XIth ICCCRE will be held in Paris (France), at Cite Internationale Universitaire, between the 17th and 21st of July 1995. The topics selected for emphasis are: Chemical Information Technology Chemical databases: Data, Information and Knowledge Computer-assisted Structural Elucidation and Spectral Simulation Recent advances in Chemometrics Modelling and Molecular Graphics Drug design and QSAR Synthesis Design, Reaction Prediction Computer in Chemical Education Schedule: Monday : Chemical Information Technology and Data Bases Tuesday : Assisted Design: Simulation, Elucidation and Synthesis Wednesday : Chemical Education Thursday : Modelling and Molecular Graphics Friday : Drug Design and QSAR This meeting encompasses 12 plenary lectures, 29 oral contributions and 2 poster sessions. An exhibition of commercial software is also foreseen. Plenary Lectures: S. Heller (USA) : Chemistry on the Internet. Y. Wolman (Israel) : Use of the Internet in Chemical Education M.F. Lynch (United Kingdom) : Automatic Extraction of Chemical. Structure Information from the Text of Patents. K. Varmuza (Austria) : Structure Elucidation in Trace Analysis by Spectrometry/Chemometrics: Old Frontiers and New Approaches. T. Wipke (USA) : New Directions in Synthesis Planning. C. Zheng (China) : CASE - Computer Assisted Structure Elucidation Efficient Use of Unambiguous 2D NMR Correlation Information in Practical CASE for Natural Products. J.-L. Rivail (France) : Modelling Reactivity in Complex Chemical Systems: Solutions, Enzymes, Solid Surfaces. J. Weber (Switzerland) : Recent Progresses in the Modelling of Organometallic Systems. G.W.A. Milne (USA) : 3D Modelling Of Protein-Substrate Interactions. J. Gasteiger (Germany) : Using Nature's Methods to Understand Biological Activity Neural Networks and Genetic Algorithms. G. Klopman (USA) : META a New Program for the Prediction of Metabolic Transformations. W. Karcher (Italy) : The Use of Computer Based QSAR Models in The Assessment of Chemical Risks in the European Union. Oral and Poster Communications: deadline for submission: 15 May 1995. Conference Registration Fee (including lunches) before 1 June 1995 2300 FF after 1 June 1995 3000 FF Student Registration (including lunches) before 1 June 1995 1800 FF after 1 June 1995 2500 FF Accompanying person 500 FF If you would like further information or would like to submit an abstract for a contribution or poster in one of the above sessions then please contact Prof. J.P. Doucet or Prof. A. Panaye at : Conference Chairman : J.-P. Doucet Secretariat Conference : A. Panaye Institut de Topologie et de Dynamique des Systemes 1 rue Guy de la Brosse 75005 Paris - France Tel : 33.1.44.27.44.12 Fax : 33.1.44.27.60.53 e-mail : doucet@itodys.jussieu.fr From jkl@ccl.net Fri Mar 10 17:11:30 1995 Received: for jkl@ccl.net by www.ccl.net (8.6.10/930601.1506) id QAA19574; Fri, 10 Mar 1995 16:59:31 -0500 Date: Fri, 10 Mar 1995 16:59:31 -0500 From: Jan Labanowski Message-Id: <199503102159.QAA19574@www.ccl.net> To: chemistry@ccl.net Subject: COMP DIVISION SYMPOSIA at ACS in Chicago Forwarding: Mail from 'Jan Labanowski ' dated: Fri, 10 Mar 1995 16:57:16 -0500 Cc: jkl@ccl.net Dear Netters, Sorry if you already memorized the beginning of COMP symposia for CHICAGO ACS. If not {:-)} you still have a chance by looking at them in the CCL archives in /pub/chemistry/info/conferences on www.ccl.net, (ftp, gopher port 73, and WWW: http://www.ccl.net/~ccl/info.html). In the two previous trials, only the portion of message was received by many of you. The reason being: "a period on a line by itself". By some nasty accident it was embedded in the message, and to many mail agents the period alone means: "END OF MESSAGE". So beware, it may bite you too... Jan Labanowski jkl@ccl.net > From grfamini@cbdcom.apgea.army.mil Thu Mar 9 16:11:17 1995 Date: Thu, 9 Mar 95 15:44:24 EST From: George R Famini American Chemical Society Computers in Chemistry Division Chicago Meeting, August 20-24 1995 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. |*| Four (4) copies of 150-word abstract (Original on ACS Abstract |*| Form) are due by April 19, 1995 to respective session or |*| symposium chairpersons. ** Computation in NMR Spectroscopy: Data Collection, Processing, Analysis, Refinement and Display - Dr. Mary Baum, Associate Director, Corporate and Foundation Relations, Development Office, Princeton University, 5 New South Building, P.O. Box 39, Princeton, NJ 08544-0039; phone: (609)258-5955; fax: (609)258-1159; email: mbaum@princeton.edu; Dr. Robert von Tersch, U.S. Army Medical Research Institute of Chemical Defense, Commander, USAMRICD, ATTN:SGRD-UV-PB/CPT R. L. von Tersch, Aberdeen Proving Ground, MD 21010-5425; Voice: (410)671-1309; fax: (410)671-1960; email: vontersch_rl@mricd1.apgea.army.mil. ** QSAR and Related Techniques - Dr. George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. ** Force Fields: Metholodogy and Parameterization - Dr. Kenneth Lipkowitz, Indiana University Purdue University, Indianapolis 46202; voice: (317)274-6883; email: lipkowitz@chem.iupui.edu. ** New Parameters in Semi-Empirical Molecular Orbital Theory - Dr. John McKelvey, Research Labs, Eastman-Kodak Co., Rochester, NY, 14650; Voice: (716)477-3335; email: mckelvey@Kodak.com. ** Homology Model Building and Docking - Dr. Jeffrey Blaney, Chiron Corporation, Emeryville, CA 94608; voice: (510)601-3313; fax: (510)601-3360; email: jeffb@chiremv.chiron.com. ** Chemistry on the Infobahn - Dr. Thomas Pierce, Rohm and Haas Co. P.O. Box 219 Bristol, PA 19007; Voice: (215) 785-8989; FAX (215) 781-4204; email: thpierce@rohmhaas.com, Steven Bachrach, Department of Chemistry, Northern Illinois University, DeKalb, Il 60115;voice: (815)753-6863; Fax: (815)753-4802; email: smb@smb.chem.niu.edu, Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; voice: (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804; email: rzepa@ic.ac.uk via Eudora 2.03, World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html. ** The Collaboratory- Dr. Douglas Smith, Concurrent Technologies Corporation, 1450 Scalp Avenue, Johnstown, PA 15904; voice: (814) 269-2545; fax: (814)269-2798; email: theochem@ctc.com ** Bioinformatics - Dr. Michael Liebman, Amoco Technology Group, Amoco Research Center, Mail Code F-2, Warrenville Rd and Mill St, Box 3011, Naperville, IL 60566; voice: (708) 961-7850; fax: (708) 420-3845; email: mliebman@amoco.com. ** Computational Evaluation of the Synthetic Feasibility of Compounds - Yvonne Martin, Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362 fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. ** General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. From chemap2@emrycc.cc.emory.edu Fri Mar 10 18:11:23 1995 Received: from emoryu1.cc.emory.edu for chemap2@emrycc.cc.emory.edu by www.ccl.net (8.6.10/930601.1506) id RAA20650; Fri, 10 Mar 1995 17:36:35 -0500 Received: from emrycc.cc.emory.edu by emoryu1.cc.emory.edu (5.65/Emory_cc.4.0.1) via SMTP id AA00610 ; Fri, 10 Mar 95 17:36:33 -0500 Message-Id: <9503102236.AA00610@emoryu1.cc.emory.edu> Date: 10 Mar 95 17:38:00 EST From: "DR. PADWA" Subject: Announcement of the Home Page for the Int Soc. Heterocyclic Chemistry To: "pcj" Cc: "chemed-l" , "chemistry" , "chminf-l" , "orgchem" , "mcp" , "smb" , "jhc22" , "dekemp" , "jmanrique" , "kehiaian" , "chemap2" I have been asked to pass on the news that the International Society for Heterocyclic Chemistry (ISHC) and the Royal Society Perkin Heterocyclic Group now have a Home Page on the WWW web. All interested parties should check the following location for details concerning these Societies: http://128.140.4.26/ishc.html A. Padwa --President of the ISHC From chuang@elan.bc.ntu.edu.tw Fri Mar 10 21:11:18 1995 Received: from elan.bc.ntu.edu.tw for chuang@elan.bc.ntu.edu.tw by www.ccl.net (8.6.10/930601.1506) id UAA22822; Fri, 10 Mar 1995 20:42:55 -0500 From: Received: by elan.bc.ntu.edu.tw (920330.SGI/920502.SGI) for CHEMISTRY@ccl.net id AA01647; Sat, 11 Mar 95 09:45:18 -0800 Date: Sat, 11 Mar 95 09:45:18 -0800 Message-Id: <9503111745.AA01647@elan.bc.ntu.edu.tw> To: CHEMISTRY@ccl.net Subject: Help! XPLOR topology and parameter Cc: str-nmr@net.bio.net, molmodel@net.bio.net Dear Netters: I am a XPLOR beginer and I am wanted to build a drug named Echinomycin. It is a cyclized octapeptide with two quinoxaline. We wanted to run molecular dynamics with a system of this comp binding to DNA. Does any one with the XPLOR experience can help me in building this molecule? I want to generate structure file of this molecule in XPLOR for further calculation. I am not clear in writing a file for generating structure, especially the parameter for the quinoxaline. Any suggestion will be appriciated. Thanks all. CCChuang ============================================================ Chyh-Chong Chuang Institude of Biological Chemistry, Academia Sinica,Taipei, Taiwan ------------------------------------------------------------ P.O. BOX 23-106, Phone: (02) 362-0261 ext 2021 Taipei, Taiwan, Fax: (02) 363-5038 R.O.C. E-Mail: chuang@bc.ntu.edu.tw ============================================================ From rao@ddix4.monsanto.com Fri Mar 10 21:46:42 1995 Received: from tin for rao@ddix4.monsanto.com by www.ccl.net (8.6.10/930601.1506) id UAA22797; Fri, 10 Mar 1995 20:38:55 -0500 Received: from ddix4.monsanto.com by tin (5.65/Monsanto1.7) id AA21677; Fri, 10 Mar 1995 19:38:23 -0600 Received: by ddix4.monsanto.com id AA14751; 931110.SGI/CRI-%I%; Fri, 10 Mar 95 19:38:21 -0600 From: "Shashi Rao" Message-Id: <9503101938.ZM14749@ddix4.monsanto.com> Date: Fri, 10 Mar 1995 19:38:21 -0600 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: CHEMISTRY@ccl.net Subject: Chicago computational chemistry club Cc: rao@ddix4.monsanto.com Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 March 10, 1995 Chicago Computational Chemistry Club (CCCC) Dear CCCC participant, Welcome to CCCC 1995. The next seminar talk under the CCCC auspicies will be held on Thursday, the 6th April, 1995 at the Amoco Research Center (ARC) in Naperville, as outlined below. Speaker : Dr. J. T. Golab Amoco Research Center Title : "What is Chemistry Modeling?: An Industrial Perspective" Venue : Amoco Research Center, P. O. Box 3011, Naperville IL 60566. Pizza and soft drinks will be served from 6:30 - 7:30. Please give us a call or e-mail, if you can make it (Shashi Rao: 708-982-4545, e-mail : rao@ddix4.monsanto.com ; Joe Golab: (e-mail : jtgolab@amoco.com (708)-961-7878). If you cannot attend, please call anyway to confirm or change your address. Hope to see you again soon. Best wishes, Shashi Rao ================================================================ The Chicago Computational Chemistry Club Presents Dr. J. T. Golab Amoco Research Center "What is Chemistry Modeling?: An Industrial Perspective" Thursday, the 6th April, 1995 at 7:30 p.m. Abstract: ======== Modeling by computational methods can be a general purpose, less expensive alternative to the traditional experimental methods of problem solving. Advances in software and hardware technologies have made the use of computational chemistry techniques practical for industrial applications. As a result, chemistry modeling is slowly becoming more mainstream in industrial R&D, although it is still considered a relatively unproven information source. In this talk, we will discuss the foundations of chemistry modeling in regards the kinds of industrial problems it can help solve. We will also discuss several current examples; in particular a recent computational survey of methane to methanol catalysis based on compounds containing third row transition metals. Finally, the promise of chemistry modeling as a modern business tool will be addressed. Directions : =========== To get to Amoco Research Center: From West or East bound I-88 take the Naperville Road exit and turn left (North) onto Naperville Road. The first street light is Warrenville Road; turn left (West) onto Warrenville. Proceed approximately 1.5 miles to Herrick Road; turn left (South) into the Amoco Research Center.