From Andrepeter.Heiner@vtt.fi Fri Dec 2 04:16:33 1994 Received: from vtt.fi for Andrepeter.Heiner@vtt.fi by www.ccl.net (8.6.9/930601.1506) id DAA03236; Fri, 2 Dec 1994 03:51:49 -0500 Received: from geeni.bel.vtt.fi (bel.vtt.fi [130.188.30.1]) by vtt.fi (8.6.9/8.6.9) with SMTP id KAA00992 for ; Fri, 2 Dec 1994 10:51:23 +0200 Received: by geeni.bel.vtt.fi (920330.SGI/1.1.geeni) id AA01821; Fri, 2 Dec 94 10:47:39 GMT Date: Fri, 2 Dec 94 10:47:39 GMT From: Andrepeter.Heiner@vtt.fi (Andrepeter Heiner) Message-Id: <9412021047.AA01821@geeni.bel.vtt.fi> To: chemistry@ccl.net Subject: CCL:PENTIUM BUG Netters, considering the bug in de FPU of the Pentium, I think we have arrived at a most strange relation between supplier and and user. So far all software has been delivered without a warranty for good functioning, but to my knowledge no supplier ever sold software containing a bug he knew of. Intel, being one of the main hardware suppliers on the market, for some reason, thinks they can get away with that and leaves the proof of a ill-functioning processor to the end-user. I suggest all PENTIUM-owners just send their processor back because it is going to be too silly for words that in research articles the author has to state the processors serial number, or state the result of the bug-test, in order to have his results be taken seriously by colleagues. To cut a long story short, Intel is morally obliged to replace ill-functioning processors, unless they want to make a joke of the "Intel Inside" slogan. This does not take away the responsibility of the scientist to carefully examine the results we get. Sincerely, Andrepeter. From STEVENSA@CSOVAX.PORTSMOUTH.AC.UK Fri Dec 2 05:16:40 1994 Received: from sun2.nsfnet-relay.ac.uk for STEVENSA@CSOVAX.PORTSMOUTH.AC.UK by www.ccl.net (8.6.9/930601.1506) id FAA03617; Fri, 2 Dec 1994 05:02:12 -0500 Message-Id: <199412021002.FAA03617@www.ccl.net> Via: uk.ac.portsmouth.csovax; Fri, 2 Dec 1994 09:57:13 +0000 Date: Fri, 2 Dec 94 9:56 GMT From: "ADRIAN STEVENS, DEPT. OF CHEMISTRY, UNI. OF PORTSMOUTH" To: CHEMISTRY Subject: Introductory Q.S.A.R. References.? Dear Netters, I am sorry if I am asking a FAQ, but I am looking for some sort of introductory book/review that discusses Q.S.A.R. techniques. (A particular slant that may be helpful would be w.r.t. enzymes) Could people please mail to me directly and when I have enough, I shall send a list of responses to the net. Nb., Please quote 'QSAR Response' in the Subject heading to help me. Thanks to all, Adrian. ########################################################### Adrian Stevens # # Phd Research Student, # Tel: (01 705) 876543 Ext. 2121 Department of Chemistry, # Fax: (01 705) 842510 University of Portsmouth, # St. Michael's Building, # White Swan Road, # E-mail: stevensa@cv.port.ac.uk Portsmouth, UK, PO1 2DT. # # ########################################################### From dirk@rulglj.LeidenUniv.nl Fri Dec 2 06:16:34 1994 Received: from rulway.LeidenUniv.nl for dirk@rulglj.LeidenUniv.nl by www.ccl.net (8.6.9/930601.1506) id FAA03897; Fri, 2 Dec 1994 05:25:20 -0500 Received: from rulglj.LeidenUniv.nl by rulway.LeidenUniv.nl with SMTP id AA27499 (5.65c+/IDA-1.4.4 for <@RULWAY.LEIDENUNIV.NL:CHEMISTRY@ccl.net>); Fri, 2 Dec 1994 11:25:09 +0100 Received: by rulglj.LeidenUniv.nl (920330.SGI/920502.SGI) for @RULWAY.LEIDENUNIV.NL:CHEMISTRY@ccl.net id AA13725; Fri, 2 Dec 94 11:26:20 GMT Date: Fri, 2 Dec 94 11:26:20 GMT From: dirk@rulglj.LeidenUniv.nl (Dirk Huckriede) Message-Id: <9412021126.AA13725@rulglj.LeidenUniv.nl> To: CHEMISTRY@ccl.net Subject: Xmol Hello All, Where can I obtain a copy of the Xmol program ? ------------------------------------------------------------------------------ Dirk Huckriede Computational Chemistry Courseware Gorlaeus Laboratories Leiden University P.O. Box 9502 Phone : +31 71 274505 2300 RA Leiden Fax : +31 71 274488 The Netherlands E-mail : dirk@rulglj.leidenuniv.nl ------------------------------------------------------------------------------ "to be or nut^H^H^H -- sh^Gt, how do I delete..^?^?^? Oh No Oh NO^D^D^D -- How do I get out of this thing anyway^C^C^C Kill it^Z^Z^Z (mumble mumble) Bus error (core dumped) ------------------------------------------------------------------------------ From rlm1003@cus.cam.ac.uk Fri Dec 2 10:16:51 1994 Received: from bootes.cus.cam.ac.uk for rlm1003@cus.cam.ac.uk by www.ccl.net (8.6.9/930601.1506) id JAA06174; Fri, 2 Dec 1994 09:49:16 -0500 Received: from apus.cus.cam.ac.uk [131.111.8.2] (TAP id = root) by bootes.cus.cam.ac.uk with smtp (Smail-3.1.28.1 #256) id m0rDZIN-000BzkC; Fri, 2 Dec 94 14:49 GMT Received: by apus.cus.cam.ac.uk (Smail-3.1.28.1 #256) id m0rDZIM-00034FC; Fri, 2 Dec 94 14:49 GMT Message-Id: Date: Fri, 2 Dec 94 14:49 GMT From: rlm1003@cus.cam.ac.uk (R.L. Mancera) To: CHEMISTRY@ccl.net Subject: CCL: BRUGEL package Hello netters, I would like to get hold of the BRUGEL simulation package, developed in the Free University of Brussels by van Belle, Wodak and coworkers, but I haven't been able to get any response from these people. Could anyone out there tell me how to get this software and/or who to contact ? An e-mail address would also be very helpful. Thank you in advance for your help. Yours, Ricardo L. Mancera Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW, UK E-mail: rlm1003@cus.cam.ac.uk Phone: +44 (1223) 336353 Fax: +44 (1223) 336362 From rs0thp@rohmhaas.com Fri Dec 2 10:21:20 1994 Received: from monte.br.rohmhaas.com for rs0thp@rohmhaas.com by www.ccl.net (8.6.9/930601.1506) id JAA05988; Fri, 2 Dec 1994 09:40:12 -0500 Received: by monte.br.rohmhaas.com (AIX 3.2/UCB 5.64/4.03) id AA29638; Fri, 2 Dec 1994 09:33:45 -0500 From: rs0thp@rohmhaas.com (Dr. Tom Pierce) Message-Id: <9412021433.AA29638@monte.br.rohmhaas.com> Subject: Re: CCL:Polymer Chain Rigidity To: chemistry@ccl.net Date: Fri, 2 Dec 1994 09:33:45 -0500 (EST) Cc: psubram@texaco.com (Palavo Subramanian) In-Reply-To: <9412012012.AA27050@texaco.com> from "Palavo Subramanian" at Dec 1, 94 02:12:41 pm X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1277 Previously, Palavo Subramanian wrote: > What is a good way to 'quantify' polymer chain rigidity ?. I am looking > at comparing the rigidity of Polymer A as a function of temperature and > also as a function of composition(monomer ratio in the case of a copolymer). > Is there a good way to calculate this? Is Persistence Length a good measure > of the rigidity? > > Thanks in advance, > --Mani-- > -- Original Sender Envelope Address: psubram@texaco.com A good way to quantify rigidity depends on what you will experimentally measure as 'rigid'. The most compelling measures correlate with experiments. Interesting measures are: Radius of Gyration Variance of Radius of Gyration End-to-end distances Variance of end-to-end distances Characteristic ratio (Cinfinity) Kuhn segment (or Persistence Length) These are single chain estimates, returning to what does rigid mean, if you are interested in packing effects then volume calculations might be useful. Note that the relationship of Radius of Gyration to End-to_end distance will tell you "how" gaussian your chains are. -- Sincerely, Thomas Pierce - THPierce@RohmHaas.Com - Computational Chemist "These opinions are those of the writer and not the Rohm and Haas Company." From hinsenk@ERE.UMontreal.CA Fri Dec 2 10:22:05 1994 Received: from condor.CC.UMontreal.CA for hinsenk@ERE.UMontreal.CA by www.ccl.net (8.6.9/930601.1506) id JAA05432; Fri, 2 Dec 1994 09:17:06 -0500 Received: from eole.ERE.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA14025 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Fri, 2 Dec 1994 09:15:02 -0500 Received: from cyclone.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (940406.SGI/5.17) id AA15334; Fri, 2 Dec 94 09:15:01 -0500 Received: by cyclone.ERE.UMontreal.CA (940406.SGI/5.17) id AA13638; Fri, 2 Dec 94 09:15:00 -0500 Date: Fri, 2 Dec 94 09:15:00 -0500 From: hinsenk@ERE.UMontreal.CA (Hinsen Konrad) Message-Id: <9412021415.AA13638@cyclone.ERE.UMontreal.CA> To: Andrepeter.Heiner@vtt.fi Cc: chemistry@ccl.net In-Reply-To: <9412021047.AA01821@geeni.bel.vtt.fi> (Andrepeter.Heiner@vtt.fi) Subject: Re: CCL:PENTIUM BUG strange relation between supplier and and user. So far all software has been delivered without a warranty for good functioning, but to my knowledge no supplier ever sold software containing a bug he knew of. Intel, being one of On the contrary, this is the norm rather than an exception. Most software packages contain bugs that the vendor knows about - it would be unreasonable to stop distribution of a program at every bug report. Instead, bugs are fixed in so-called "maintenance" releases from time to time. However, many suppliers in specialist markets (like science) will at least inform their customers about bugs and ways to circumvent them until the next release is ready. And of course they will make the bug fixes available to everyone - not just to those who sent a bug report. it is going to be too silly for words that in research articles the author has to state the processors serial number, or state the result of the bug-test, in order to have his results be taken seriously by colleagues. To cut a long I am afraid that this is going to happen. ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsenk@ere.umontreal.ca Departement de Chimie | Tel.: +1-514-343-6111 ext. 3953 Universite de Montreal | Fax: +1-514-343-7586 C.P. 6128, succ. A | Deutsch/Esperanto/English/Nederlands/ Montreal (QC) H3C 3J7 | Francais (phase experimentale) ------------------------------------------------------------------------------- From pettsj@visigoth.demon.co.uk Fri Dec 2 10:22:41 1994 Received: from post.demon.co.uk for pettsj@visigoth.demon.co.uk by www.ccl.net (8.6.9/930601.1506) id KAA06450; Fri, 2 Dec 1994 10:07:31 -0500 Received: from visigoth.demon.co.uk by post.demon.co.uk id aa05232; 2 Dec 94 15:07 GMT X-Sender: (Unverified) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 2 Dec 1994 03:07:51 +0000 To: chemistry@ccl.net From: James Petts Subject: The Pentium Bug Message-ID: <9412021507.aa05232@post.demon.co.uk> Found this on the net today. Reposting with permission... Q&A: THE PENTIUM FDIV BUG Q: How many Pentium designers does it take to screw in a light bulb? A: 1.99904274017, but that's close enough for non-technical people. Q: What do you get when you cross a Pentium PC with a research grant? A: A mad scientist. Q: What's another name for the "Intel Inside" sticker they put on Pentiums? A: The warning label. Q: What do you call a series of FDIV instructions on a Pentium? A: Successive approximations. Q: Complete the following word analogy: Add is to Subtract as Multiply is to: 1) Divide 2) ROUND 3) RANDOM 4) On a Pentium, all of the above A: Number 4. Q: What algorithm did Intel use in the Pentium's floating point divider? A: "Life is like a box of chocolates." (Source: F. Gump of Intel) Q: Why didn't Intel call the Pentium the 586? A: Because they added 486 and 100 on the first Pentium and got 585.999983605. Q: According to Intel, the Pentium conforms to the IEEE standards 754 and 854 for floating point arithmetic. If you fly in aircraft designed using a Pentium, what is the correct pronunciation of "IEEE"? A: Aaaaaaaiiiiiiiiieeeeeeeeeeeee! TOP TEN NEW INTEL SLOGANS FOR THE PENTIUM - -------------------------------------------------------------------------- 9.9999973251 It's a FLAW, Dammit, not a Bug 8.9999163362 It's Close Enough, We Say So 7.9999414610 Nearly 300 Correct Opcodes 6.9999831538 You Don't Need to Know What's Inside 5.9999835137 Redefining the PC -- and Mathematics As Well 4.9999999021 We Fixed It, Really 3.9998245917 Division Considered Harmful 2.9991523619 Why Do You Think They Call It *Floating* Point? 1.9999103517 We're Looking for a Few Good Flaws 0.9999999998 The Errata Inside -- === James Petts === In the world of CD-ROM, a horse will always be an herbivorous quadruped, and there'll be endless examples to prove just that. But that world will never tell you how it feels to ride a horse. Or fall off it. From JMOSCOSO@uop.com Fri Dec 2 12:20:41 1994 Received: from uop.com for JMOSCOSO@uop.com by www.ccl.net (8.6.9/930601.1506) id MAA08632; Fri, 2 Dec 1994 12:02:23 -0500 Received: from disney.dp.uop-net.com ([138.90.72.74]) by uop.com (4.1/3.1.090690-UOP) id AA04258; Fri, 2 Dec 94 11:08:32 CST Received: from mktserv.uop-net.com (mhs-smtp) by disney.dp.uop-net.com (4.1/SMI-4.1) id AA13356; Thu, 1 Dec 94 13:17:10 CST Message-Id: <9412011917.AA13356@disney.dp.uop-net.com> From: JMOSCOSO@uop.com (JMOSCOSO) Date: Thu, 01 Dec 94 12:32 To: chemistry@ccl.net Subject: N2O3 STRUCTURE Return-Receipt-To: JMOSCOSO@uop.com Hello Netters: I need to get any references for N2O3: like structure, bond lengths, bond angles, single and double bonds, electronic configuration, any info is welcome Thank you for your reply. Jaime Moscoso JMOSCOSO@uop.com FAX: 708-391-3727 Phone 708-391-3769 UOP Des Plaines IL From doherty@msc.edu Fri Dec 2 12:28:25 1994 Received: from noc.msc.edu for doherty@msc.edu by www.ccl.net (8.6.9/930601.1506) id LAA07822; Fri, 2 Dec 1994 11:23:29 -0500 Received: from uh.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA04366; Fri, 2 Dec 94 10:23:25 -0600 Received: from mac3.msc.edu by uh.msc.edu (5.65/MSC/v3.1r(920220)) id AA02005; Fri, 2 Dec 94 10:20:21 -0600 Message-Id: <9412021620.AA02005@uh.msc.edu> X-Sender: doherty@uh.msc.edu Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 2 Dec 1994 10:21:50 -0500 To: dirk@rulglj.LeidenUniv.nl (Dirk Huckriede), CHEMISTRY@ccl.net From: doherty@msc.edu (David C. Doherty) Subject: Re: CCL:Xmol At 11:26 AM 12/2/94 +0000, Dirk Huckriede wrote: >Where can I obtain a copy of the Xmol program ? Instructions for downloading and installing XMol may be obtained at: ftp://ftp.msc.edu/pub/xmol/README An online, hypertext version of the User's Guide, tutorial, etc. can be found at: http://www.arc.umn.edu/GVL/Software/xmol/XMol.html This site will soon be updated with a Frequently Asked Questions (FAQ) section. This will feature such favorites as: "Is there a version of XMol for [DEC Alpha, HP, and Linux...]?" [preview: no, no, and no...] -- While I'm here, some of you may recall that I once requested geographic locations of sites using XMol. This was intended to help us prepare an animation of the worldwide downloads of XMol for part of an episode of the PBS show "Newton's Apple." The segment, which features XMol, looks at how scientists use the internet. Here in the Twin Cities, this episode will be shown on 12 Dec. at 19:00 CST. I've been informed by my mother that it has already been aired on the New York City affiliate (a science teacher at the high school at which she teaches asked her what her son's first name is...). So if you live in the US (or North America or wherever else Newton's Apple is seen), and you want your kids to get a taste of your life on the Internet, I suggest calling your local PBS affiliate and inquiring when the "Internet Newton's Apple" segment is showing. They should know what you mean. (now, if this post communicating to you about a TV show about scientists communicating isn't an example of Life imitating Art imitating Life...) -- Finally, someone on this list asked what might be the effect on XMol of the acquistion of the Minnesota Supercompter Center, Inc. by Cray Research, Inc. Any effects on future versions and/or distribution of XMol by this event have not been determined. When this becomes clear, we'll make an announcement in this forum. -- Thanks for putting up with the long post and I now return you to your regularly scheduled Perfervid Pentium Pandemonium (or should that be just Pentiumonium?). ...hmm..this post was so chock full of information, I wonder if it qualifies me for a special e-mail request dispensation...nah... ...thanks and keep up the good work Jan...thanks for the Pentium humo(u)r Tom...why did Scientific American call you, Henry?... ;) --- David C. Doherty Minnesota Supercomputer Center, Inc. doherty@msc.edu From garciae@ucsub.Colorado.EDU Fri Dec 2 17:16:42 1994 Received: from ucsub.Colorado.EDU for garciae@ucsub.Colorado.EDU by www.ccl.net (8.6.9/930601.1506) id QAA13159; Fri, 2 Dec 1994 16:49:17 -0500 Received: (from garciae@localhost) by ucsub.Colorado.EDU (8.6.9/8.6.9/CNS-3.5) id OAA15599; Fri, 2 Dec 1994 14:48:32 -0700 Date: Fri, 2 Dec 1994 14:48:26 -0700 (MST) From: Garcia Edgardo To: CHEMISTRY@ccl.net Subject: CCL: VDW parameters Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, Can anybody send me some comments (or point some references) on: 1. Which are "good" Lenard-Jones (12-6) parameters for carbons (C_3,C_2,C_1) and explicit hydrogens in alkanes ? 2. How can VDW parameters be obtained from ab initio calculations ? Thanks in advance. Edgardo Garcia Cristol Chem & Biochem Univ. of Colorado at Boulder Boulder CO USA