From chemistry-request@server.ccl.net Mon Jul 5 01:54:36 1999 Received: from fskru5.hre.hydro.com (fskru5.hre.hydro.com [163.34.32.82]) by server.ccl.net (8.8.7/8.8.7) with SMTP id BAA15025 for ; Mon, 5 Jul 1999 01:54:35 -0400 Received: (from msj@localhost) by fskru5.hre.hydro.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) id IAA08765 for chemistry@www.ccl.net; Mon, 5 Jul 1999 08:42:47 +0200 From: "Merethe Sjovoll" Message-Id: <9907050842.ZM8763@fskru5.hre.hydro.com> Date: Mon, 5 Jul 1999 08:42:47 -0600 Reply-To: Merethe.Sjovoll@hre.hydro.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@server.ccl.net Subject: Structure of gamma-Al2O3 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello everyone, I wonder if somebody has managed to define an approximate crystal structure for gamma-Al2O3? I know that it is highly amorphous, but at the microscopic level I would expect there to be some order. I have read somewhere that it has an approximate spinel structure with Al vacancies. Since gamma-Al2O3 is a widely used support material for catalysts, I would expect that some theoreticians have tried to define a model which resembles it? Best regards Merethe -- ******************************************************** Merethe Sjovoll, Ph.D. * * Senior Research Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3907 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll@hre.hydro.com * (=====) * Phone:+47 35 92 48 97 * * Fax :+47 35 92 27 22 * * ******************************************************** From chemistry-request@server.ccl.net Mon Jul 5 06:13:42 1999 Received: from smtp1.ihug.co.nz (tk1.ihug.co.nz [203.29.160.13]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA17351 for ; Mon, 5 Jul 1999 06:13:40 -0400 Received: from nwo (p60-max6.ham.ihug.co.nz [203.109.251.188]) by smtp1.ihug.co.nz (8.9.3/8.9.3/Debian/GNU) with SMTP id WAA15567 for ; Mon, 5 Jul 1999 22:08:56 +1200 Message-ID: <012d01bec6cd$8ed56e60$bcfb6dcb@nwo> From: "Marcel Dinger" To: Subject: Genamics SoftwareSeek Date: Mon, 5 Jul 1999 22:02:56 +1200 Organization: Genamics MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2014.211 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2014.211 Hello, I would like to make you aware of Genamics SoftwareSeek (http://genamics.com/software/). SoftwareSeek is the largest collection of molecular biology and biochemistry software tools available for Windows, MS-DOS, Unix, Linux and Macintosh platforms. Entries are classifed into several categories, including protein structure analysis, RNA structure prediction, molecular modeling, and image analysis. We are committed to keeping the information on our pages as up-to-date as possible and encourage input from our users. If you find it appropriate, we would appreciate your linking us from your site. Thanks. Marcel Dinger, Genamics. From chemistry-request@server.ccl.net Mon Jul 5 07:54:40 1999 Received: from comsig.nibsc.ac.uk (comsig.nibsc.ac.uk [193.62.43.13]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA19149 for ; Mon, 5 Jul 1999 07:54:40 -0400 Received: from chalsig.nibsc.ac.uk (chalsig.nibsc.ac.uk [193.62.43.37]) by comsig.nibsc.ac.uk (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id MAA29425 for ; Mon, 5 Jul 1999 12:49:44 +0100 (BST) Received: by chalsig.nibsc.ac.uk (980427.SGI.8.8.8/client-1.3.1(NIBSC)) id MAA29312; Mon, 5 Jul 1999 12:49:43 +0100 (BST) Date: Mon, 5 Jul 1999 12:49:43 +0100 (BST) From: mforster@comsig.nibsc.ac.uk (mforster) Message-Id: <199907051149.MAA29312@chalsig.nibsc.ac.uk> To: chemistry@server.ccl.net Subject: cpkpdb announcement cpkpdb - a simple molecular visualisation program. We would like to announce the free availability of the availability of cpkpdb, a simple program intended for generating CPK images of large molecular systems. The rationale for writing this program is that conventional molecular graphics codes, which utilise polygon based display modes which become increasingly slow as the size of the molecule grows. By employing a pixel based (stamping) method the time required by the cpkpdb code is approximately independent of the molecule size. In particular we have found it useful for displaying CPK images of virus particles which typically outstrip the capability of most grahics codes. There is no limit on the number of atoms/residues imposed by the program. The program has been compiled/tested on SGI platforms only and is available in two forms (a) compiled on a R4K system under irix5.3, tested under irix 5.3 on R3K and R4K systems. (b) compiled on an R10K system under irix6.2, tested under this system and on an R5K under irix6.3 A short manual file describing the programs capabilites is also included. To obtain the program simply send an e-mail request to mforster@nibsc.ac.uk and I will send back the WWW address at which the program can be located. I'll also be happy to receive suggestions for new features and improvements. Usual legalese concerning use at your own risk also applies here. Dr Mark J Forster Ph.D. Principal Scientist Informatics Laboratory National Institute for Biological Standards and Control Blanche Lane, South Mimms, Hertfordshire EN6 3QG, United Kingdom. Tel 01707 654753 FAX 01707 646730 E-mail mforster@nibsc.ac.uk From chemistry-request@server.ccl.net Mon Jul 5 10:56:58 1999 Received: from BIGMAC.MTA.CA (bigmac.mta.ca [138.73.1.3]) by server.ccl.net (8.8.7/8.8.7) with SMTP id KAA20878 for ; Mon, 5 Jul 1999 10:56:58 -0400 Received: from mta.ca ([138.73.22.226]) by BIGMAC.MTA.CA with SMTP; Mon, 5 Jul 1999 11:48:35 -0300 (ADT) Message-ID: <3780FE44.F827557D@mta.ca> Date: Mon, 05 Jul 1999 11:49:42 -0700 From: Miroslava Culf Organization: Mount Allison University X-Mailer: Mozilla 4.04 [en] (Win16; U) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Cumputational Chemistry on PC Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear All! I would like to find out experiences of people with running software for ab initio calculations (for example Gaussian or Games) and molecular modeling (for example CACHE) on PC. For example I would like to find out what were the biggest systems calculated/simulated on PC and how long it took for these calculations, is there anything that can not be done on a PC (and can on say SGI) etc. I expect (hope for) many responses to this question and I will try to summarize it for the list. Thanks in advance, Miroslava -- ____________________________________________________________ Miroslava Cuperlovic-Culf, Ph.D. 65 York St. Computer Services Department/Chemistry Department Mount Allison University Sackville, NB E4L 1E4 Canada e-mail: mculf@mta.ca tel. 506-364-2411 www.mta.ca ____________________________________________________________ From chemistry-request@server.ccl.net Mon Jul 5 15:14:04 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA22943 for ; Mon, 5 Jul 1999 15:14:04 -0400 Received: from harfang.CC.UMontreal.CA (harfang.CC.UMontreal.CA [132.204.2.102]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id PAA12659 for ; Mon, 5 Jul 1999 15:09:13 -0400 (EDT) Received: from balzac.CERCA.UMontreal.CA (balzac.CERCA.UMontreal.CA [132.204.150.21]) by harfang.CC.UMontreal.CA (8.8.8/8.8.8) with ESMTP id PAA03192 for ; Mon, 5 Jul 1999 15:09:10 -0400 (EDT) Received: from beckett.CERCA.UMontreal.CA (beckett.CERCA.UMontreal.CA [132.204.150.42]) by balzac.CERCA.UMontreal.CA (8.9.3/8.9.3) with ESMTP id PAA15311 for ; Mon, 5 Jul 1999 15:09:10 -0400 (EDT) From: Suzanne Sirois Received: (from siroiss@localhost) by beckett.CERCA.UMontreal.CA (980427.SGI.8.8.8/8.8.8) id PAA01352 for chemistry@www.ccl.net; Mon, 5 Jul 1999 15:09:10 -0400 (EDT) Message-Id: <199907051909.PAA01352@beckett.CERCA.UMontreal.CA> Subject: pattern recognition and databases To: chemistry@www.ccl.net Date: Mon, 5 Jul 1999 15:09:09 -0400 (EDT) X-Mailer: ELM [version 2.4ME+ PL53 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear CClers I am looking for comprehensive reviews on the application of Neural Networks or Genetic Algorithms or any statistical methods for the discovery of patterns in huge databases. Also, for those who have experience in working with huge databases what are the most widely use file formats for the inputs of 2D, 3D structures and properties. P.S. I will post all the replies. regards, Suzanne Sirois