From fares@host11.lctn.u-nancy.fr Wed Feb 2 05:46:26 1994 Received: from arcturus.ciril.fr for fares@host11.lctn.u-nancy.fr by www.ccl.net (8.6.4/930601.1506) id FAA01189; Wed, 2 Feb 1994 05:33:23 -0500 Received: from host11.lctn.u-nancy.fr by arcturus.ciril.fr with SMTP (1.37.109.8/16.2) id AA22177; Wed, 2 Feb 1994 11:33:00 +0100 Received: by host11.lctn.u-nancy.fr (AIX 3.2/UCB 5.64/4.03) id AA32838; Wed, 2 Feb 1994 11:31:25 +0100 Date: Wed, 2 Feb 1994 11:31:25 +0100 From: fares@host11.lctn.u-nancy.fr (Mohamed Fares) Message-Id: <9402021031.AA32838@host11.lctn.u-nancy.fr> To: CHEMISTRY@ccl.net Subject: Atomic wave functions of E. Clementi. Dear Netters, I am intersted in getting the atomic basis functions tables of E. Clementi and C. Roetti and I would like to know if such tables exist somewhere on the network. The exact reference is : E. Clementi and C. Roetti Roothaan-Hartree-Fock atomic wave functions. Basis functions and their coefficients for ground and certain excited states ... Atomic Data and Nuclear Data Tables 14(3-4), 177-478 (1974) Thanks in advance. M. Fares Lab of Theoretical Chemistry U of Nancy - France From rs0thp@RohmHaas.Com Wed Feb 2 08:46:29 1994 Received: from monte.br.RohmHaas.Com for rs0thp@RohmHaas.Com by www.ccl.net (8.6.4/930601.1506) id IAA02200; Wed, 2 Feb 1994 08:01:00 -0500 Received: by monte.br.RohmHaas.Com (AIX 3.2/UCB 5.64/4.03) id AA15186; Wed, 2 Feb 1994 08:00:17 -0500 From: rs0thp@RohmHaas.Com (Dr. Tom Pierce) Message-Id: <9402021300.AA15186@monte.br.RohmHaas.Com> Subject: Re: CCL:Electronic Publishing To: chemistry@ccl.net Date: Wed, 2 Feb 1994 08:00:17 +22305350 (EST) In-Reply-To: <940201201440_100012.1163_BHB75-1@CompuServe.COM> from "Rainer Stumpe 100012,1163" at Feb 1, 94 03:14:41 pm X-Mailer: ELM [version 2.4 PL13] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 3383 Previously, Rainer Stumpe 100012,1163 wrote: > Subj: Re: Electronic Publishing > > No, I do not have access to WWW nor do I use Mosaic. It is now > only a few months that we have direct access to Internet. It > took years of discussions with the operating organizations to > get that access (there was a lot of suspicion that we would > misuse public information media for commercial purposes). > > Yes, we have an obsolete main frame in-house computer system. > There are only few high-tech workstations available to the > Springer staff. It is not so much the cost for such equipment, > it is a problem of training people. Our employes have to work > for products that we can sell and earn their salaries. One can > expect learning to master new systems in their free time only > from a few, but they are there, others will follow. > This is the price of new technology. We paid it when we learned to use RJE computer access, when we got terminals on our desks, and when we moved to desktop/home PCs & Macs. Would any of us go back - I doubt it. Discussing the costs merely prevents us from considering the advantages, and learning the new opportunities that are being revealed. I do use Mosaic, about three months after I started using gopher. Wow, I think these are the so-called Killer-apps of the multimedia technology. The advantages of disseminating information/documents of the internet using gopher/WWW (mosaic is a WWW client) are stunning. I am not sure that "publishing" is really the right work for these opportunities. Information sharing certainly is, and rapid dissemination of data and documents is possible, ie the Hubble pictures available with hours (minutes?) of their measurements. The basic two advantages of this approach in my mind are, immediate release on a worldwide basis to interested people, and a much higher level of interest in the specifics of that information within the audience. Often I ignore journals that could have useful publications in them because I have to wade through so many uninteresting reports. Alternatively, I can 'search' the gopherspace or WWW for titles that match just what I am interested in WHEN I want the information. This convenience and specificity is part of the power of the Internet. > Can e-publishing lower the cost of information? Well, should > it?.... So, I do not believe information will become Nope, this is measurably not true. The cost of some publications will remain the same, such as large scale publications like Readers Digest. However the cost of other 'publications' has dropped. The use of copying machines has reduced the price of printing small publications. Desktop publishing has spawned a huge number of specific newsletters, magazines, and advertising brochures. Scientific Publishing is so specific an interest that 'e-journals' might be quite cost effective. I look forward to the time when chemists can 'share' research information as fast as our Physics and Math colleagues do through preprint servers gopher servers, WorldWide Web servers, and perhaps even electronic journals with articles composed solely of topics chosen by the reader instead of the publisher or editor. It should be very interesting. -- Sincerely, Thomas Pierce - THPierce@RohmHaas.Com - Computational Chemist "These opinions are those of the writer and not the Rohm and Haas Company." From billys@chmboy.srl.ford.com Wed Feb 2 09:46:28 1994 Received: from smail.srl.ford.com for billys@chmboy.srl.ford.com by www.ccl.net (8.6.4/930601.1506) id JAA03235; Wed, 2 Feb 1994 09:46:02 -0500 Received: from chmboy.srl.ford.com by smail.srl.ford.com with SMTP ; Wed, 2 Feb 94 09:44:13 EST Received: by chmboy.srl.ford.com (AIX 3.2/UCB 5.64/4.03) id AA10858; Wed, 2 Feb 1994 09:33:40 -0500 From: billys@chmboy.srl.ford.com (Bill Schneider) Message-Id: <9402021433.AA10858@chmboy.srl.ford.com> To: chemistry@ccl.net Subject: PNL software report Date: Wed, 02 Feb 94 09:33:39 -0500 The November 1993 QCPE Bulletin mentions a report by David Feller at Pacific Northwest Laboratory on benchmarks of electronic structure software. Does anyone know how a copy of this report can be obtained? Bill Schneider Ford Motor Co. From ZPZCM@jazz.ucc.uno.edu Wed Feb 2 10:46:42 1994 Received: from jazz.ucc.uno.edu for ZPZCM@jazz.ucc.uno.edu by www.ccl.net (8.6.4/930601.1506) id KAA03919; Wed, 2 Feb 1994 10:29:45 -0500 Received: from jazz.ucc.uno.edu by jazz.ucc.uno.edu (PMDF #2820 ) id <01H8ELJXNXCG8X0B3M@jazz.ucc.uno.edu>; Wed, 2 Feb 1994 09:29:26 CST Date: 02 Feb 1994 09:29:26 -0600 (CST) From: "Zoran P. Zdravkovski" Subject: IGLO To: chemistry@ccl.net Message-id: <01H8ELJXO6ZM8X0B3M@jazz.ucc.uno.edu> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, Saw recently a reference to the IGLO (Individual Gauge for Localized Orbitals) method for calculating chemical shifts. Any information as on what platforms it runs, resources it requires, references, and how to obtain it would be appreciated. Zoran Zdravkovski Department of Chemistry University of New Orleans From CHARLIE@BMS-UNIT.ICR.AC.UK Wed Feb 2 11:46:30 1994 Received: from ib.rl.ac.uk for CHARLIE@BMS-UNIT.ICR.AC.UK by www.ccl.net (8.6.4/930601.1506) id KAA04350; Wed, 2 Feb 1994 10:51:32 -0500 Message-Id: <199402021551.KAA04350@www.ccl.net> Received: from letterbox.rl.ac.uk by ib.rl.ac.uk (IBM VM SMTP V2R1) with TCP; Wed, 02 Feb 94 15:50:20 GMT Via: uk.ac.icr.bms-unit; Wed, 2 Feb 1994 15:49:11 +0000 Date: Wed, 2 Feb 94 15:48 GMT From: Charlie Laughton To: CHEMISTRY Subject: Cluster analysis and dendrograms Dear Netters, I am looking for a program or routine which will convert a distance matrix into a dendrogram plot. To be more detailed, I have between 50-100 conformations of a molecule whose similarity I wish to examine and display through cluster analysis. All suggestions/offers gratefully received. Charlie Laughton The CRC Biomolecular Structure Unit Institute of Cancer Research Sutton Surrey SM2 5NG UK E-mail: charlie@bms-unit.icr.ac.uk From hou@agouron.agouron.com Wed Feb 2 12:46:31 1994 Received: from agouron.com for hou@agouron.agouron.com by www.ccl.net (8.6.4/930601.1506) id MAA05335; Wed, 2 Feb 1994 12:12:11 -0500 Received: from agouron.agouron.com by agouron.com via SMTP (931110.SGI/931108.SGI.AUTO.ANONFTP) for CHEMISTRY@ccl.net id AA25797; Wed, 2 Feb 94 09:14:00 -0800 Received: by agouron (5.64/10.0) id AA03235; Wed, 2 Feb 94 09:13:54 -0800 Date: Wed, 2 Feb 94 09:13:54 -0800 From: hou@tbone.agouron.com (Xinjun Hou) Message-Id: <9402021713.AA03235@agouron> To: CHEMISTRY@ccl.net Subject: RE:CCL:PNL software report >The November 1993 QCPE Bulletin mentions a report by David Feller at Pacific >Northwest Laboratory on benchmarks of electronic structure software. Does >anyone know how a copy of this report can be obtained? > >Bill Schneider >Ford Motor Co. The report lists the addresses to obtain a copy: (Title: "A measurement of hardware and software performace in the area of electronic structure methods" Author: D. F. Feller) For DOE and DOE contractors: Office of Scientific Technical Information P.O. Box 62 Oak Ridge, TN 37831 (615)576-8401 For public: National Technical Information Service U.S. Department of Commerce 5285 Port Royal Rd. Springfield, VA 22161 Xinjun C Xinjun Jason Hou hou@agouron.com C Agouron Pharmaceuticals, Inc. #include C10110000110100101101110011010100111010101101110010010000110111101110101 From doherty@msc.edu Wed Feb 2 13:46:39 1994 Received: from noc.msc.edu for doherty@msc.edu by www.ccl.net (8.6.4/930601.1506) id NAA06284; Wed, 2 Feb 1994 13:15:59 -0500 Received: from uh.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA06292; Wed, 2 Feb 94 12:15:58 -0600 Received: by uh.msc.edu (5.65/MSC/v3.1r(920220)) id AA09358; Wed, 2 Feb 94 12:15:57 -0600 From: doherty@msc.edu (David C. Doherty) Message-Id: <9402021815.AA09358@uh.msc.edu> Subject: Re: CCL:Electronic Publishing To: 100012.1163@CompuServe.COM (Rainer Stumpe 100012 1163) Date: Wed, 2 Feb 1994 12:15:55 -0600 (CST) Cc: chemistry@ccl.net In-Reply-To: <940201201440_100012.1163_BHB75-1@CompuServe.COM> from "Rainer Stumpe 100012,1163" at Feb 1, 94 03:14:41 pm X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 2391 Rainer Stumpe wrote: > >All this discussion started with the question of color plates. >Let me comment my personal view. And I am limiting myself to >sciences (not arts, not medicine). Color may distract attention >or focus it on a minor issue (I use color transparencies in >presentations if I have something to hide). Black-and-white >line drawings have their advantage over multicolored area >graphs (not only in sciences): the viewer cannot easily be >cheated, the psychology is better known (e.g. using logarithmic >scale). I do believe, color should be used sparsely and applied >only where necessary. Would you prefer watching the movie >"Casablanca" in color? > > Colorized Bogart aside, this is a specious argument against the use of color. It makes the assumption that the mapping of color to the quantities of interest is indeterminate. This need not be the case. If the color scheme is carefully chosen (and described to the audience), a color presentation can reveal important aspects of a set of data which cannot be seen otherwise. In my own work (on phase transitions of crystalline polymers), I have found the use of color visualization tools to be invaluable in identifying phenomena (soliton wave propagation as an example) which I couldn't find in other ways. The use of gray-scale version of a figure in a recent paper of mine was necessitated by outrageous (IMHO) page and reprint charges for color expected by the journal (PRL). This is unfortunate for the reader because the color version was much more effective in conveying the same point. It is true that color can be used to "hide" or overemphasize certain aspects of the data. Intentional use in this manner is simply unscrupulous; naive misuse should be identified and corrected. But I don`t believe that color needs to be singled out in these instances any more than a poorly described (or applied) theory. The use of color to present data requires that its use be appropriate, well-described and understood. This is no different than anything else that we do. Dave Doherty ps. I can provide postscript versions of the aforementioned figure upon request. Inspection of the gray-scale and color versions should demonstrate my points. Of course, reading the paper to understand what they represent is highly advised ;-). -- David C. Doherty Minnesota Supercomputer Center doherty@msc.edu From d3e129@cagle.pnl.gov Wed Feb 2 13:47:55 1994 Received: from pnlg.pnl.gov for d3e129@cagle.pnl.gov by www.ccl.net (8.6.4/930601.1506) id NAA06513; Wed, 2 Feb 1994 13:33:41 -0500 From: Received: from carbon.pnl.gov (130.20.188.38) by pnlg.pnl.gov; Wed, 2 Feb 94 10:02 PST Received: from cagle.pnl.gov by carbon.pnl.gov (4.1/SMI-4.1) id AA14524; Wed, 2 Feb 94 10:02:25 PST Received: by cagle.pnl.gov (4.1/SMI-4.1) id AA15723; Wed, 2 Feb 94 10:02:23 PST Date: Wed, 2 Feb 94 10:02:23 PST Subject: CCL:PNL software report To: billys@chmboy.srl.ford.com Cc: chemistry@ccl.net Message-id: <9402021802.AA15723@cagle.pnl.gov> X-Envelope-to: chemistry@ccl.net |> Resent-From: chemistry-request@ccl.net |> Resent-Date: Wed, 2 Feb 94 09:51 PST |> Date: Wed, 02 Feb 94 09:33:39 -0500 |> From: billys@chmboy.srl.ford.com |> Sender: chemistry-request@ccl.net |> Resent-To: D3E129@CAGLE.PNL.GOV |> Precedence: bulk |> X-Envelope-To: D3E129@CAGLE.PNL.GOV |> X-Vms-To: chemistry@ccl.net |> |> |> |> The November 1993 QCPE Bulletin mentions a report by David Feller at Pacific |> Northwest Laboratory on benchmarks of electronic structure software. Does |> anyone know how a copy of this report can be obtained? |> |> Bill Schneider |> Ford Motor Co. |> |> ---Administrivia: This message is automatically appended by the mail exploder: |> CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator |> MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (port 70 or 73) |> Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search |> |> Dear Bill, D. F. Feller, Technical Report. PNL-8670, "The MSRC Ab Initio Methods Benchmark Suite: A Measurement of Hardware and Software Performance in the Area of Electronic Structure Methods", (1993). This technical report is available to the public from the National Technical Information Service, U.S. Department of Commerce, 5285 Port Royal Rd., Springfield, VA 22161. Regards, Rick ============================================================================= === Ricky A. Kendall === === Mail Stop K1-90 === === Molecular Science Software Group === === Theory, Modeling, and Simulation Program === === Molecular Science Research Center === === Pacific Northwest Laboratory === === Richland, WA 99352 === === Phone: (509) 375-2602 === === Fax: (509) 375-6631 === ============================================================================= ============================================================================= === All opinions are my own and not those of any other life form, === === living, dead or unknown === ============================================================================= ============================================================================= === Parallel computing is the way of the future === === Always was ........ always will be!!!!! === ============================================================================= ============================================================================= === One must be careful to not end up as === === ROADKILL on the Information Highway === ============================================================================= ============================================================================= === === === Support the American Diabetes Association === === === =============================================================================