From CCLSurv@redvax1.dgsca.unam.mx Thu Jun 23 00:22:17 1994 Received: from redvax1.dgsca.unam.mx for CCLSurv@redvax1.dgsca.unam.mx by www.ccl.net (8.6.9/930601.1506) id AAA19899; Thu, 23 Jun 1994 00:19:53 -0400 From: Message-Id: <199406230419.AAA19899@www.ccl.net> Received: from standard-input by redvax1.dgsca.unam.mx; Wed, 22 Jun 94 22:13:26 CST Date: Wed, 22 Jun 94 22:13:26 CST Sender: CCLSurv@redvax1.dgsca.unam.mx To: chemistry@ccl.net Subject: Urgent call - CCL Survey A LAST CALL FOR THE CCL SURVEY A large number of netters have sent interesting, informative replies to the Survey I sent out a few weeks ago. In the interest of having a more perfect picture of what goes on in our community, and reporting it better, I dare urge those who have not responded to do so. I will start counting soon and I would feel much safer if I had an even larger sample to work with. So: PLEASE RESPOND TO THE FOLLOWING MESSAGE TO CCLSurv@redvax1.dgsca.unam.mx, NOT TO THE LIST!!! Survey on the impact of the Computational Chemistry List THIS IS THE REAL THING, NOT THE TEST ANY MORE. PLEASE TAKE A SHORT TIME TO READ AND ANSWER! This is a survey on the use and impact of the Computational Chemistry List. Please answer the questions below; a short introduction follows. Please respond to CCLSurv@redvax1.dgsca.unam.mx, or if you have a WWW reader which supports forms, you are encouraged to use the Hypertext form: http://www.ccl.net/cgi-bin/survey which makes answering survey questions much easier/faster. The Computational Chemistry List (CCL) has been for many a valuable resource and a venue for a diversity of discussions. The list has grown steadily in subscriber and recipient numbers, interesting and sometimes heated debates have taken place, and consideration has been given recently to previously unexplored issues like the perspectives for fully electronic publications and similar ones. It may be time to ask ourselves what actual impact the CCL has had, is having, and can further have on our lives, our work, the way we use bandwidth, and the like. To that purpose I have proposed to undertake a survey of the List users with the general goal of finding out facts and opinions about electronic services and their impact on our work. I have asked the List coordinator, Jan Labanowski, if this is a valid use of CCL bandwidth and we have agreed to ask a few more questions, relevant to the List's operation and its possible improvement, in order not to bother you with TWO surveys. In this respect, the added goals are to find if the List is useful as is, what and for whom is most and least useful, what should be scratched, and how some possible improvements might work out. My own interest in the results of this survey is more on the side of understanding its workings and their meaning as underpinning for the future of academic communication. The results of the survey will be carefully analyzed, which may take some time, and I intend to publish the results of the analysis (foreseeably in an ACS monograph) as well as post them and make them available for downloading. Some aspects of the survey may be flawed from the beginning, mainly as we will not (foreseeably) get response from people who have not subscribed or have dropped out, for any of a number of reasons. However, much can be learned from your answers! It is important that everybody respond to make the survey statistically sound and not biased by "aggressive minority opinion". Please let us know better just how the CCL is working, if and how much it has changed the way you work, communicate, and teach, and understand what is to be done next. I beg you to answer the questions below as objectively as possible. I will make my best efforts to keep the responses confidential (I plan to share them with Jan WITHOUT RESPONDENT NAMES AND ADDRESSES; if you wish otherwise and say so in your answer message I will oblige). I will understand that you speak for your persons and not for your organizations unless the contrary is explicitly stated. All answers are nonbinding. Now look: the list is international, legal issues may get real tangled, so let us all assume that I will keep faithfully to my best knowledge of ethical and legal standards and we all try to get information that will benefit everybody, OK? If you are impeded to respond to any of the questions because of considerations of liability etc. do tell me so! Again, please address your answers/comments/questions to me and not to the list - lest you really want everybody to hear you! Alejandro Pisanty - CCLSurv@redvax1.dgsca.unam.mx . . . . . . . . . . . . . . . . . . . . . . . . Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM, and Head of the Graduate Division, Faculty of Chemistry, UNAM Universidad Nacional Autonoma de Mexico (UNAM) Ciudad Universitaria, 04510 Mexico DF MEXICO Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010 . . . . . . . . . . . . . . . . . . . . . . . Survey on the use of the Computational Chemistry List (CCL). Please answer with your best estimates! In the pilot run of the survey a "closed form" for answers was suggested. I have preferred to retain the open form because of the WIDE variety of answers possible from all over the world. The survey cannot be made too short because much valuable contents would be lost. If you find that you do not have time enough to answer all the questions, please concentrate on sections I (user characterization), II and III (impact), VI and VII. Section IX provides detailed suggestions for improvement on the list in order to open a discussion on that subject. I. USER CHARACTERIZATION: This part is intended to characterize the respondent. It is important to know ourselves better as a group, and so we can crossreference other responses against particular groups of subscribers. I.1) How long have you been using CCL (few months, a year, more than a year)? Mark X on this line ................................... I.2) What is the character of your organization (e.g., for- profit/commercial, academia, secondary shool, government, military, other non-profit, self-employed consultant, etc.)? I.3) Country where you receive the CCL messages (particularly if through LISTSERV and similar, which may be different from the subscription address): I.4) Type of position (e.g, undergraduate student, graduate student, postdoctoral associate, assistant professor, full professor, lecturer, reader, research scientist, senior research scientist, management, sales associate, consultant, etc.): I.5) Approximate number of employees in your entire organization and its main line of activity (e.g. 2000/college, 1000/pharmaceutical, 20000/petroleum, etc.): I.6) Your field(s) of activity (please be specific: e.g, crystallographer, molecular biologist, quantum chemist, medicinal chemist, etc.): I.7) Is your work mainly theoretical, computational or experimental? Do you develop software? I.8) What computational chemistry methods do you use frequently (ab initio, molecular graphics, molecular mechanics, kinetics simulation, etc.)? What other computational work do you do frequently?: I.9) What computer(s) do you use to read the messages, and how are you connected to the network (e.g. PC via 2400 modem, Mac via 9600 modem, RS/6000 on Ethernet, etc.). What is the range of network access available to you (e.g., e-mail only, ftp, remote logins, gopher, WWW, Usenet, etc.). I.10) What computer(s) and software do you mostly use for your work? I.11) How did you learn about the list (e.g., from a friend, my thesis advisor, a student I supervise, from archie, by searching gopherspace, etc.) I.12) Could you briefly describe your work (say 5-10 lines): II. CCL IMPACT ON YOUR RESEARCH/LEARNING/CAREER: Please be as specific as you can be in answering these questions. The answers will be used to judge if the list is a useful resource and to assess the way media like CCL are changing our ways. II.1) Please tell how, and how many times, the messages on CCL, answers to your CCL queries, or CCL archives helped you in your research. Anecdotes and specific examples are most welcome! List all instances you can remember (e.g., you acquired particular software based on CCL messages twice, you selected computer hardware based on information from CCL, on three occassions you received needed parameters/data, five times you were directed to read particular paper based on CCL information, you changed your approach/method once based on CCL messages, comments on the CCL contributed to the discussion part in two of your papers/reports, etc.): II.2) How many times did you find about a conference via CCL and attended it as a result? II.3) Have you started a collaboration with a subscriber of the list as a result of exchanges on the CCL? II.4) Did you find a position or a candidate for the position using the positions.offered file in CCL archive? Did you seek a position in particular organization/group based on messages posted to the list? II.5) Add any comments about benefits and impacts of the list in your career: III. IMPACT ON TEACHING: Answer these questions if you are teaching or if you are involved in intracompany training. Please be specific and add as many comments as you wish. III.1) What subject/course do you teach, is it an undergraduate/graduate/professional course? III.2) Has the list had any impact on the contents of your courses? (e.g., you used materials/examples/opinions from messages or CCL archives in your course, you revised/created curriculum/syllabus based on CCL material, you suggested a graduate project based on CCL postings, etc.): III.3) Do you encourage your students to subscribe to the list, or forward material from the list to them? IV. YOUR PARTICIPATION IN THE LIST: Please supply the best estimates. We understand that they are approximate. Stories and examples are most welcome! They are becoming the oral history and lore of this trade. IV.1) How many questions have you posted to the list? How many answers or opinions did you post to the whole list? How many answers did you send directly the participants? IV.2) How many answers/opinions did you receive to your personal mailbox instead of list as a result of your question/opinion? Did you ever receive a response with the restriction "for your eyes only"? IV.3) How many people have reprimanded/flamed you for your posting(s) to the list? For what? Have you reprimanded/flamed somebody? For what? IV.4) What is your estimate of the portion of suitable messages, i.e., messages which adhere to the list rules (e.g.: 3/7, 10%)? IV.5) What portion of messages on the list do you find relevant for your own research/teaching/development/administration? Do you forward on occassion messages from CCL to people who are not subscribed? Did you encourage someone to subscribe? IV.6) How do you choose messages to read? What portion of messages do you delete/skip before reading based on the Subject: field? What portion of messages do you delete/skip after reading the first few lines? IV.7) How do you receive messages (e.g., you are subscribed to the list directly, you are subscribed to a local/internal list/newsgroup which receives messages from CCL, you are not subscribed but view archived messages via gopher/WWW)? IV.8) How frequently do you scan CCL messages and when (e.g., as they arrive, more than once a day, once a day in the evening, once a week during the weekend)? How much time on average do you spend reading messages? IV.9) Have you ever searched the CCL archives, and if not why? Did you access CCL archives and in what way (e.g., e-mail, ftp, gopher/WWW)? V. USE OF OTHER RESOURCES Please share all your experiences and use of resources other than CCL. V.1 What other Internet and network resources do you use and how heavily/frequently (e-mail, library catalogues, gopher, WWW, newsgroups, commercial databases, stock prices, commercial news, listservers/electronic-lists, electronic submissions of manuscripts to journals/books/conferences, etc., etc.). How much time do you spend on using the network resources? V.2 How much time do you spend on reading CCL list and CCL archives compared to other network resources? V.3 How do you rate the CCL for usefulness, benefit/effort ratio, etc. in comparison to other online and offline resources? VI. MEMORABLE MOMENTS. VI.1 What do you remember as the most useful/most pleasant/most unpleasant/most obnoxious event on the CCL (and/or other Internet services)? VII. OTHER ISSUES. VII.1 Please comment on the international impact of the list. VII.2 Please comment on the choice of language of the list, its quality, and its level of difficulty. Do you sometimes NOT write because of language difficulties? VII.3 If you are answering you obviously use the list. Can we learn something valuable from those who donīt? VII.4 Do you think the list, WWW etc. could provide for formal scientific/technical publication? (e.g. with formal review procedures and stable archives) VII.5) How do you see a development of networks/network services in the future (say, 10 years)? VIII. PLEASE ADD WHAT WE MISSED See also section IX: how would you improve CCL? VIII.1 What questions/topics should have been included in this survey but were missed? VIII.2 Share any thoughts concerning the CCL list which were not addressed in the survey. IX. HOW WOULD YOU IMPROVE CCL? Some specific proposals have been made to improve CCL. They are listed below. Speak out on your own thoughts; the proposals below are intended as discussion openers, not as a bias. Provide your ideas assuming that resources are not an issue and everything is possible. Try to provide ideas, and methods of implementation, though you need not be too detailed/technical. Please note that some examples given here are very controversial. IX.1) How would you improve the list if it stayed unmoderated? Examples (do not be suggested by them, unless you agree with them 100%). a) Split it into smaller lists: ccl-ab-initio, ccl-semiempirical, ccl- force-fields, ccl-molecular-graphics, ccl-???. To which smaller lists would you subscribe yourself? b) Allow anonymous postings if someone chooses to do so. c) Restrict the scope of messages even further than in the rules. d) Add specific files to the archives (which?). e) Add additional services (which?). f) Each subscriber would provide a list of keywords/regular- expressions and would receive only messages which contain/satisfy the keywords/regular-expressions. g) Allow only 10 messages a day, and queue the messages which are over the limit. IX.2) How would you improve the list if it was moderated? Please, share your ideas. For example (only an example): a) 24hrs/day monitoring of the list by anonymous moderators residing in different time zones, so the messages are essentially approved/rejected in a real time. b) provide a once a day digest of subjects and a mechanism for retrieval of full messages via e-mail, ftp, gopher, www. c) the moderator(s) beside rejecting/approving messages would classify them into topics (e.g., quantum chemistry, molecular mechanics, molecular graphics, QSAR/QSPR, hardware, drug design, [what topics?] and subscribers could choose which topics they want to receive. Which topics would you subscribe to? d) Provide a rotating body of volunteers in their respective fields, who would respond to the simple/trivial questions, forwarded to them by moderators (e.g., would point to a file already residing in CCL archives, or explain that HONDO is an ab initio program). e) Split the list into "introductory" and "advanced" and moderator(s) will assign messages to the appropriate category. IX.3) Should the list be available as Usenet newsgroup? Why? IX.4) Should the list be monitored/censored? Why and by whom? Would you be willing to act as a moderator of the list, how much time you would contribute and under what conditions (remember, your answer is nonbinding, and anonymous)? ============== SURVEY END=============== THANKS FOR YOUR KIND COLLABORATION! (Again: please respond to CCLSurv@redvax1.dgsca.unam.mx, or WWW, NOT TO THE LIST) !!!!!! . . . . . . . . . . . . . . . . . . . . . . . . . . Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM, and Head of the Graduate Division, Faculty of Chemistry, UNAM Universidad Nacional Autonoma de Mexico (UNAM) Ciudad Universitaria, 04510 Mexico DF MEXICO Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010 . . . . . . . . . . . . . . . . . . . . . . . . From John_Warr-1%notes@sb.com Thu Jun 23 05:22:38 1994 Received: from phinet.smithkline.com for John_Warr-1%notes@sb.com by www.ccl.net (8.6.9/930601.1506) id FAA22292; Thu, 23 Jun 1994 05:14:53 -0400 Received: by phinet.smithkline.com (5.57/ULTRIX-az-040392); id AA11431; Thu, 23 Jun 94 05:08:40 -0400 Received: by pho018.sb.com (IBM OS/2 SENDMAIL VERSION 1.2.15T (03/09/94)/1.0) id AA8381; Thu, 23 Jun 94 05:13:33 -0700 Message-Id: <9406231213.AA8381@pho018.sb.com> Received: from SB_PHARM_RD with "Lotus Notes Mail Gateway for SMTP" id 0000036D94354ACA852560770032B908; Thu, 23 Jun 94 05:13:33 To: chemistry From: John Warr-1 Date: 23 Jun 94 10:12:37 ES Subject: JMR ray trace data files Mime-Version: 1.0 Content-Type: Text/Plain I sent this message to Jim Vito, author of the JMR molecular ray trace software. Jim suggested that I forward my message to this group. "Sorry to bother you and all that, but I have been "chucked" a copy of JMR to look over by one of my colleagues, and a question occurs, which I suppose a chemist could answer, but I am d%$&d if I can find one in the building :-) The .coo files contain simple 3D spatial coordinates, OK? The question is, how are these generated ? Are they (or can they be) derived >from an Isis draw or Chemdraw file, or are they from a set of published tables ? I would much appreciate knowing where and how the data is obtained........." Please reply by E-Mail as I don't have time to comb the newsgroups regularly. Times is 'ard :-) I will summarise any replies and re-post if there is interest. John Warr, Specialist Technologies. From 005DPJS@witsvma.wits.ac.za Thu Jun 23 08:23:01 1994 Received: from witsvma.wits.ac.za for 005DPJS@witsvma.wits.ac.za by www.ccl.net (8.6.9/930601.1506) id HAA23255; Thu, 23 Jun 1994 07:26:33 -0400 Message-Id: <199406231126.HAA23255@www.ccl.net> Received: from WITSVMA by witsvma.wits.ac.za (IBM VM SMTP V2R2) with BSMTP id 2100; Thu, 23 Jun 94 13:27:43 RSA Date: Thu, 23 Jun 94 13:24:04 RSA From: Daniel <005DPJS@witsvma.wits.ac.za> Subject: Num. Sol. of Schrodinger Equation To: chemistry@ccl.net Dear Netters Does anyone know where I can get a Fortran program for solving the Radial Schrodinger equation numerically to high accuracy. Thanks Daniel Physics Department, University of the Witwatersrand Johannesburg, South Africa. From smb@smb.chem.niu.edu Thu Jun 23 11:22:41 1994 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.9/930601.1506) id LAA28391; Thu, 23 Jun 1994 11:13:45 -0400 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA17433 (5.67a/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net>); Thu, 23 Jun 1994 10:13:42 -0500 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net) id AA04139; Thu, 23 Jun 94 09:26:58 -0500 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@ccl.net) id AA05806; Thu, 23 Jun 94 09:26:57 -0500 Date: Thu, 23 Jun 94 09:26:57 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9406231426.AA05806@smb.chem.niu.edu> To: CHEMISTRY@ccl.net Subject: Electronic Computational Chemistry Conference Announcement Hello all, We would like to announce the first ELECTRONIC COMPUTATIONAL CHEMISTRY CONFERENCE (ECCC) The conference will be held November 7-18, 1994, entirely online, making use of the world-wide web (WWW) for transmitting and viewing the papers and a discussion list for communicating questions and comments about the papers. Some Dates of interest: September 20, 1994 - Abstracts of Papers due October 28, 1994 - Final papers due November 4, 1994 - Final day to register for the conference November 7, 1994 - Conference Begins November 18, 1994 - Conference Ends Everyone is encouraged to participate in some form, either as a presenter or just to view and comment on the proceedings. Those of you without full internet access will still be able to participate, as the papers will be available by anonymous ftp, along with WWW access. Complete information on the conference (including how to register, how to create and submit a paper, etc.) are available by three means: WWW-URL: http://hackberry.chem.niu.edu:70/0/ECCCinformation.html gopher: hackberry.chem.niu.edu port 70 anonymous ftp: hackberry.chem.niu.edu as /pub/ECCCinformation.txt We are pursuing the possibility of publishing the papers and discussions, but nothing has been confirmed at this time. Any comments, questions, or suggestions are welcome! Please send them to me at smb@smb.chem.niu.edu. Thanks, Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From John_Warr-1%notes@sb.com Thu Jun 23 12:22:32 1994 Received: from phinet.smithkline.com for John_Warr-1%notes@sb.com by www.ccl.net (8.6.9/930601.1506) id LAA28654; Thu, 23 Jun 1994 11:24:46 -0400 Received: by phinet.smithkline.com (5.57/ULTRIX-az-040392); id AA15449; Thu, 23 Jun 94 11:18:32 -0400 Received: by pho018.sb.com (IBM OS/2 SENDMAIL VERSION 1.2.15T (03/09/94)/1.0) id AA8805; Thu, 23 Jun 94 11:23:26 -0700 Message-Id: <9406231823.AA8805@pho018.sb.com> Received: from SB_PHARM_RD with "Lotus Notes Mail Gateway for SMTP" id 0000036D94354ACA8525607700549277; Thu, 23 Jun 94 11:23:25 To: chemistry From: John Warr-1 Date: 23 Jun 94 16:23:21 ES Subject: JMR Mime-Version: 1.0 Content-Type: Text/Plain Hi there all Thanks for the response. About 10 minutes after I pposted, it occured to me to look at the .MOL files generated by Isis draw.......and guess what :-) Thanks all the same Andy. :-) John From chen@agouron.com Thu Jun 23 14:22:34 1994 Received: from agouron.com for chen@agouron.com by www.ccl.net (8.6.9/930601.1506) id OAA01734; Thu, 23 Jun 1994 14:10:34 -0400 Received: from turkey.agouron.com by agouron.com via SMTP (931110.SGI/930901.SGI) for CHEMISTRY@ccl.net id AA17580; Thu, 23 Jun 94 11:13:45 -0700 Received: by turkey (931110.SGI/930416.SGI) for @tbone.agouron.com:CHEMISTRY@ccl.net id AA02723; Thu, 23 Jun 94 11:13:43 -0700 Date: Thu, 23 Jun 94 11:13:43 -0700 From: chen@agouron.com (Chris Chen) Message-Id: <9406231813.AA02723@turkey> To: CHEMISTRY@ccl.net Subject: help needed with SEAL program Dear Netters: Currently I am doing some tests on SEAL program. The format of dat file is somehow strange to me since it is not exactly same as MDL format or MOL ( both old MOL and new MOL2 format ). Can sb give me data file with SEAL format for my test? Any help is appreciated. Regards, Chris chen@agouron.com From sling@euclid.chem.washington.edu Thu Jun 23 14:25:19 1994 Received: from euclid.chem.washington.edu for sling@euclid.chem.washington.edu by www.ccl.net (8.6.9/930601.1506) id NAA00965; Thu, 23 Jun 1994 13:27:15 -0400 Received: by euclid.chem.washington.edu (AIX 3.2/UCB 5.64/4.03) id AA03284; Thu, 23 Jun 1994 10:27:48 -0700 Date: Thu, 23 Jun 1994 10:27:48 -0700 From: sling@euclid.chem.washington.edu (Song Ling) Message-Id: <9406231727.AA03284@euclid.chem.washington.edu> To: 005DPJS@witsvma.wits.ac.za, chemistry@ccl.net Subject: Re: CCL:Num. Sol. of Schrodinger Equation Try: M.D. Feit L-296 Lawrence Livermore National Lab PO Box 808 LIvermore, CA 94550 USA Phone: (510) 422-4128 or J.A. Fleck, Jr. at the same address. There was a paper by the above two authors and M. Hermann on the discrete variable representation (FFT - Split operator) method of the Radial Schrodinger equation for the H atom, as I remember. -Song Ling From mayoung@starfish.chem.wesleyan.edu Thu Jun 23 17:22:36 1994 Received: from rose.chem.wesleyan.edu for mayoung@starfish.chem.wesleyan.edu by www.ccl.net (8.6.9/930601.1506) id QAA04463; Thu, 23 Jun 1994 16:44:13 -0400 Received: from starfish.chem.wesleyan.edu by rose.chem.wesleyan.edu (AIX 3.2/UCB 5.64/4.03) id AA17255; Thu, 23 Jun 1994 16:42:32 -0400 Received: by starfish.chem.wesleyan.edu (NX5.67e/NX3.0S) id AA00771; Thu, 23 Jun 94 16:44:00 -0400 Date: Thu, 23 Jun 94 16:44:00 -0400 From: Matthew Young Message-Id: <9406232044.AA00771@starfish.chem.wesleyan.edu> Received: by NeXT.Mailer (1.100.RR) Received: by NeXT Mailer (1.100.RR) To: chemistry@ccl.net Subject: Help finding charge fitting program. Reply-To: mayoung@rose.chem.wesleyan.edu Hello, I am looking for a program and I am wondering whether anyone on the net might know where I can find source code to solve the following problem: I have a fixed number of atomic sites of unknown charge. I would like the program to find a unique solution for the charge values at these sites given the electrostatic potentials around them. Thank you very much for any help anyone can offer. Matthew Young From hurst@hyper.hyper.com Thu Jun 23 17:31:22 1994 Received: from seraph.uunet.ca for hurst@hyper.hyper.com by www.ccl.net (8.6.9/930601.1506) id RAA04846; Thu, 23 Jun 1994 17:16:46 -0400 Received: from hyper by mail.uunet.ca with UUCP id <119522-3>; Thu, 23 Jun 1994 17:16:28 -0400 Received: by hyper.hyper.com.hyper.com (931110.SGI/890607.SGI) (for ccl.net!chemistry) id AA13309; Thu, 23 Jun 94 17:21:26 -0400 Date: Thu, 23 Jun 1994 17:21:26 -0400 From: hurst@hyper.hyper.com (Graham Hurst) Message-Id: <9406232121.AA13309@hyper.hyper.com.hyper.com> To: chemistry@ccl.net Subject: Announcement of HyperNMR This is a commercial announcement following CCL rules (i.e. <=25 lines). Hypercube Inc. is pleased to announce HyperNMR, a software package for the a priori prediction of one-dimensional proton, C13, N15, F19 or P31 NMR spectra for molecular systems involving the elements hydrogen through argon. HyperNMR can load a molecular system from a Z-matrix file or HIN file. It does not require HyperChem, but systems can also be loaded directly from HyperChem. The system can be displayed several ways, including shaded ball & stick. NMR calculations occur in two steps. The first computes magnetic shielding and nuclear spin coupling constants for any selected nuclei, using semi-empirical quantum mechanics. Accuracy is improved over traditional semi-empirical methods through the use of atom "types" instead of elements, as in molecular mechanics. The second step calculates NMR frequencies and intensities from the results of step one (or from user-specified shieldings and couplings). HyperNMR results, in tabular or graphical form, can be copied into other Windows applications via the Windows clipboard. The algorithms implemented in HyperNMR greatly reduce the computational time compared to earlier a priori methods and offer a tool for predicting NMR parameters and spectra for molecules from small organic systems to subsets of proteins. HyperNMR is a program for Microsoft Windows, requiring at least a 386 with math chip and 4 MB RAM. The list price is US$ 995 (US$ 695 academic and government). For more information, send email to info@hyper.com. ------------ Graham Hurst (hurst@hyper.com) Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com From D.Winkler@chem.csiro.au Thu Jun 23 21:22:39 1994 Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by www.ccl.net (8.6.9/930601.1506) id UAA06027; Thu, 23 Jun 1994 20:27:41 -0400 Received: from chem.csiro.au ([138.194.40.143]) by auric.chem.csiro.au with SMTP id AA06525 (5.67b/IDA-1.5 for chemistry@ccl.net); Fri, 24 Jun 1994 10:25:42 +1000 Date: Fri, 24 Jun 94 10:27:26 EST From: "Dr. Dave Winkler" Subject: 'Successes' in molecular design To: chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net X-Mailer: LeeMail 2.0.4 Message-Id: Some time ago someone asked for a list of examples where molecular design/comp chem methods have made tangible contributions to the development of commercial bioactive compounds. The discussion which followed pointed out that these methods are tools which assist the R&D, not black boxes which generate commercial products by themselves. Nevertheless I would be grateful if someone could provide a summary of the results of the survey. I guess the neuraminidase inhibitor work resulting in influenza drugs in Phase II trials is a classic example. Are there any commercial successes? Cheers, Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans"