From chemistry-request@www.ccl.net Mon Jan 11 04:46:44 1999 Received: from idun.phc.chalmers.se (idun.phc.chalmers.se [129.16.97.44]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA25679 Mon, 11 Jan 1999 04:46:42 -0500 (EST) Received: from fkrs2.phc.chalmers.se (fkrs2.phc.chalmers.se [129.16.97.48]) by idun.phc.chalmers.se (8.8.8/8.8.7) with ESMTP id KAA21735; Mon, 11 Jan 1999 10:46:41 +0100 Received: (from svedung@localhost) by fkrs2.phc.chalmers.se (8.8.8/8.8.8) id KAA17793; Mon, 11 Jan 1999 10:46:40 +0100 Date: Mon, 11 Jan 1999 10:46:39 +0100 (MET) From: Harald Svedung To: "E. Lewars" cc: chemistry@www.ccl.net Subject: Re: CCL:G:SUMMARY OF RATE/ACTIVATION ENERGY In-Reply-To: <199901101549.KAA14581@alchemy.chem.utoronto.ca> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Partition functions (sums of states) relates to the shape of the PES. With a steaper saddle the number of states available at TS is smaller and the reaction is typically slower. :-) /Harald Harald Svedung (M.Sc.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897, +46-709223206 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ From chemistry-request@www.ccl.net Mon Jan 11 06:57:27 1999 Received: from rztsun.rz.tu-harburg.de (rztsun.rz.tu-harburg.de [134.28.200.14]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA26388 Mon, 11 Jan 1999 06:57:23 -0500 (EST) Received: from pluto.vt4.tu-harburg.de (vt4xg@pluto.vt4.tu-harburg.de [134.28.43.135]) by rztsun.rz.tu-harburg.de (8.9.0/8.8.8) with ESMTP id MAA17158 for ; Mon, 11 Jan 1999 12:57:23 +0100 (MET) Message-ID: X-Mailer: XFMail 1.2 [p0] on Linux X-Priority: 3 (Normal) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit MIME-Version: 1.0 Date: Mon, 11 Jan 1999 12:57:20 +0100 (MET) Organization: TU Hamburg-Harburg Sender: vt4xg@pluto.vt4.tu-harburg.de From: Xiangyun Guo To: chemistry@www.ccl.net Subject: Fractal dimension Dear Sir Could anybody tell me the fracton (spectral) dimension ( Ds ) of the DLA cluster ? Does the " AO conjecture " hold for the cluster ? Best regards Xiangyun GUO ---------------------------------- E-Mail: Xiangyun Guo Date: 11-Jan-99 Time: 12:54:15 This message was sent by XFMail ---------------------------------- From chemistry-request@www.ccl.net Mon Jan 11 12:50:32 1999 Received: from evia.ccf.auth.gr (evia.ccf.auth.gr [155.207.100.31]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA00119 Mon, 11 Jan 1999 12:50:31 -0500 (EST) Received: from [155.207.5.55] (limnos.pharm.auth.gr [155.207.5.55]) by evia.ccf.auth.gr (8.9.1a/8.9.1) with ESMTP id TAA14582 for ; Mon, 11 Jan 1999 19:50:32 +0200 (EET) Organization: X-Sender: alexidis@mailhost.ccf.auth.gr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 11 Jan 1999 19:48:15 +0200 To: chemistry@www.ccl.net From: Alexandros Alexidis Subject: O2 problems...please help Dear friends, We just got an SGI O2 computer and we would like to connect a 2 Gigabyte Jaz External drive. The problem is that the O2 doesn't recognise the device although we were able to connect the 1 gig device. Can someone give us an idea whats going on? We are using IRIX 6.3 Thanks in advance From chemistry-request@www.ccl.net Mon Jan 11 12:53:02 1999 Received: from evia.ccf.auth.gr (evia.ccf.auth.gr [155.207.100.31]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA00174 Mon, 11 Jan 1999 12:53:01 -0500 (EST) Received: from [155.207.5.55] (limnos.pharm.auth.gr [155.207.5.55]) by evia.ccf.auth.gr (8.9.1a/8.9.1) with ESMTP id TAA14956 for ; Mon, 11 Jan 1999 19:52:14 +0200 (EET) Organization: X-Sender: alexidis@mailhost.ccf.auth.gr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 11 Jan 1999 19:49:56 +0200 To: chemistry@www.ccl.net From: Alexandros Alexidis Subject: o2 problems Dear friends, We just got an SGI O2 computer and we would like to connect a 2 Gigabyte Jaz External drive. The problem is that the O2 doesn't recognise the device although we were able to connect the 1 gig device. Can someone give us an idea whats going on? We are using IRIX 6.3 Thanks in advance From chemistry-request@www.ccl.net Mon Jan 11 13:22:49 1999 Received: from caliper-server3.calipertech.com (seven.calpr.com [206.86.242.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA00343 Mon, 11 Jan 1999 13:22:48 -0500 (EST) Received: by seven.calpr.com with Internet Mail Service (5.5.1960.3) id ; Mon, 11 Jan 1999 10:19:35 -0800 Message-ID: From: Nick Hodge To: "'Hans Martin Senn'" , chemistry@www.ccl.net Subject: RE: SUMMARY OF RATE/ACTIVATION ENERGY Date: Mon, 11 Jan 1999 10:19:28 -0800 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.1960.3) Content-Type: text/plain The link you refer to should be "bkc", not "bkl" Nick http://www.chem.cornell.edu/~bkc1/dynamics.html Please Note Changes to Address, Phone and Email C. Nicholas Hodge Director, Drug Discovery Technologies Caliper Technologies Corporation 605 Fairchild Drive Mountain View, CA 94043-2234 nick.hodge@calipertech.com www.calipertech.com (650) 623-0761 (650) 623-0500 (fax) > -----Original Message----- > From: Hans Martin Senn [SMTP:senn@inorg.chem.ethz.ch] > Sent: Sunday, January 10, 1999 11:30 AM > To: chemistry@www.ccl.net > Subject: CCL:SUMMARY OF RATE/ACTIVATION ENERGY > > A very recent paper which is related to this question: > > B.K. Carpenter, "Dynamic Behavior of Organic Reactive Intermediates", > Angew. Chem. Int. Ed. 1998, 38, No. 24, 3340-3350. > > (Full text available as PDF file at > http://www.Wiley-VCH.de/contents/jc_2002/199824.html; some nice animations > from Carpenters group can be seen at > http://www.chem.cornell.edu/~bkl1/dynamics.html) > > It discusses problems and limitations of the commonly used statistical > approaches. > > Regards > Hans Martin Senn > > > .......................................................................... > . > Hans Martin Senn > Swiss Federal Institute of Technology (ETH) Phone +41 (0)1 632 4460 > Laboratory of Inorganic Chemistry Fax +41 (0)1 632 1310 > ETH Zentrum, CAB C20 E-Mail > senn@inorg.chem.ethz.ch > Universitaetstrasse 6 > CH-8092 Zuerich, Switzerland > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: senn@inorg.chem.ethz.ch > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: > Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net > 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html From chemistry-request@www.ccl.net Mon Jan 11 13:50:27 1999 Received: from post.mail.demon.net (post-12.mail.demon.net [194.217.242.41]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA00593 Mon, 11 Jan 1999 13:50:26 -0500 (EST) Received: from [158.152.83.101] (helo=chmqst.demon.co.uk) by post.mail.demon.net with smtp (Exim 2.10 #2) id 0zzmPt-0002sT-00 for chemistry@www.ccl.net; Mon, 11 Jan 1999 18:50:21 +0000 From: David Livingstone Organization: ChemQuest To: chemistry@www.ccl.net Date: Mon, 11 Jan 1999 11:35:31 +0100 MIME-Version: 1.0 Content-type: text/enriched; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: CCL:QSAR:New question Reply-to: davel@chmqst.demon.co.uk Priority: normal X-mailer: Pegasus Mail for Win32 (v3.01b) Message-Id: Steven Creve wrote: FF00,0000,0000> Next, I'm looking for some good review papers or books about the > current status of QSAR. Thanks 0000,0000,0000I wrote a review in 1991 which I was quite pleased with (D.J. Livingstone, 0000,0000,0000"Quantitative Structure-Activity Relationships" in: Similarity Models in Organic Chemistry, Biochemistry and Related Fields (Eds, R.I. Zalewski, T.M. Krygowski & J. Shorter), Elsevier, 1991, pp 557-627) although I suppose this is a little dated now. I've also written a book on data analysis which you might find useful - "Data Analysis for Chemists: Application to QSAR and Chemical Product Design" Oxford University Press, 1995, ISBN 0 19 855728 0. There is the book by Hugo Kubinyi (QSAR: Hansch Analysis and related Approaches, VCH, Weinheim, 1993, ISBN 3-527-30035-X) which is a good introduction and two volumes edited by Han van de Waterbeemd ("Chemometric Methods in Molecular Design" VCH, 1995, ISBN 3-527- 30044-9 and "Advanced Computer-Assisted Techniques in Drug Discovery" VCH, 1994, ISBN 3-527-29248-9) which are reviews of the "state of the art". There are others, of course, including dedicated volumes on neural nets and genetic algorithms - let me know if you are interested in these. Hope this helps. Dave. ------------------------------------------------------------------ D.J. Livingstone ChemQuest Cheyney House, 19-21 Cheyney St., Steeple Morden. Herts UK SG8 0LP Phone & Fax: +44 (0)1763 852569 e-mail davel@chmqst.demon.co.uk http://www.chmqst.demon.co.uk ------------------------------------------------------------------ From chemistry-request@www.ccl.net Mon Jan 11 16:12:59 1999 Received: from hugh.chem.uic.edu (HUGH.CHEM.UIC.EDU [131.193.195.93]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id QAA01845 Mon, 11 Jan 1999 16:12:59 -0500 (EST) Received: by hugh.chem.uic.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id SAA16715; Mon, 11 Jan 1999 18:07:32 -0600 Date: Mon, 11 Jan 1999 18:07:23 +36000 From: Richard Wood To: Alexandros Alexidis cc: chemistry@www.ccl.net Subject: Re: CCL:O2 problems...please help In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Is the drive a scsi drive? You may also need a special cable from SGI. Richard On Mon, 11 Jan 1999, Alexandros Alexidis wrote: > Dear friends, > > We just got an SGI O2 computer and we would like to connect a 2 Gigabyte > Jaz External drive. The problem is that the O2 doesn't recognise the device > although we were able to connect the 1 gig device. Can someone give us an > idea whats going on? > We are using IRIX 6.3 > > Thanks in advance > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: alexidis@pharm.auth.gr > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > From chemistry-request@www.ccl.net Mon Jan 11 16:26:10 1999 Received: from pnl.gov (relay.pnl.gov [130.20.128.34]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA01918 Mon, 11 Jan 1999 16:26:09 -0500 (EST) From: d3e102@emsl.pnl.gov Received: from odyssey.emsl.pnl.gov by pnl.gov (PMDF V5.1-12 #28154) with ESMTP id <01J6EZKBNQ2896Y821@pnl.gov> for chemistry@www.ccl.net; Mon, 11 Jan 1999 13:25:39 PST Received: from ames.emsl.pnl.gov (ames.emsl.pnl.gov [198.128.80.135]) by odyssey.emsl.pnl.gov (8.8.5/8.8.5) with ESMTP id NAA08707 for ; Mon, 11 Jan 1999 13:25:38 -0800 (PST) Received: (from d3e102@localhost) by ames.emsl.pnl.gov (8.8.5/8.8.5) id NAA01772 for chemistry@www.ccl.net; Mon, 11 Jan 1999 13:25:38 -0800 (PST) Date: Mon, 11 Jan 1999 13:25:38 -0800 Subject: CRDB under IE 4 To: chemistry@www.ccl.net Message-id: <9901111325.ZM1770@ames.emsl.pnl.gov> MIME-version: 1.0 X-Mailer: Z-Mail (3.2.0 06sep94) Content-type: text/plain; charset=us-ascii The original version of the EMSL Computational Results Database only worked under Netscape. We have just updated the web page so that it should also function properly with Microsoft's Internet Explorer 4.0. Please give it a try if you've been unable to access it previously. We've also added two more molecules and ~250 more entries, bring the total number of entries to just less than 31,000. Dave -- David Feller | Mail Stop K1-96 Environmental Molecular Sciences Laboratory | Box 999 Battelle Pacific Northwest National Lab | Richland, WA 99352 | e-mail:d3e102@emsl.pnl.gov | Fax: (509)-375-6631 From chemistry-request@www.ccl.net Mon Jan 11 19:20:17 1999 Received: from hugh.chem.uic.edu (HUGH.CHEM.UIC.EDU [131.193.195.93]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id TAA03049 Mon, 11 Jan 1999 19:20:17 -0500 (EST) Received: by hugh.chem.uic.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id VAA17473; Mon, 11 Jan 1999 21:15:10 -0600 Date: Mon, 11 Jan 1999 21:15:01 +36000 From: Richard Wood cc: chemistry@www.ccl.net Subject: Re: CCL:CRDB under IE 4 In-Reply-To: <9901111325.ZM1770@ames.emsl.pnl.gov> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Maybe I'm missing something here...but what is the URL? Richard On Mon, 11 Jan 1999 d3e102@emsl.pnl.gov wrote: > The original version of the EMSL Computational Results Database only worked > under Netscape. We have just updated the web page so that it should also > function properly with Microsoft's Internet Explorer 4.0. Please give it > a try if you've been unable to access it previously. > > We've also added two more molecules and ~250 more entries, bring the total > number of entries to just less than 31,000. > > Dave > > > -- > > David Feller | Mail Stop K1-96 > Environmental Molecular Sciences Laboratory | Box 999 > Battelle Pacific Northwest National Lab | Richland, WA 99352 > | > e-mail:d3e102@emsl.pnl.gov | Fax: (509)-375-6631 > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: d3e102@emsl.pnl.gov > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html >