From owner-chemistry@ccl.net Thu Jun 12 09:15:02 2008 From: "Rene Thomsen rt*molegro.com" To: CCL Subject: CCL: Molegro releases Molegro Data Modeller v1.5.0 Message-Id: <-37143-080612091326-24695-WA20riSxXTvA9mMA+VdWsw[A]server.ccl.net> X-Original-From: "Rene Thomsen" Date: Thu, 12 Jun 2008 09:13:22 -0400 Sent to CCL by: "Rene Thomsen" [rt#,#molegro.com] Aarhus, Denmark, June 12th, 2008 - Molegro is pleased to announce a new release of Molegro Data Modeller, a cross-platform application for Data Mining, Data Modelling, and Data Visualization. Molegro Data Modeller offers a high-quality modelling tool based on state-of-the-art data mining techniques combined with a user interface experience focusing on usability and productivity. Molegro Data Modeller utilizes a spreadsheet centered user interface making it a simple and affordable alternative to complex workflow based solutions or command-driven statistical products. Molegro Data Modeller runs on Windows, Linux, and Mac OS X. New features in version 1.5: * Regression model parameter tuning using grid-based search. * High-dimensional data visualization using new Spring-Mass Map algorithm. * Improved feature selection algorithms and added preferences for customization. * Descriptor pruning, Spring-Mass Map visualization, new coloring schemes, and zoom options have been added to the Correlation Matrix dialog. * Added percentage split evaluation option to Regression Wizard. * New option to create subsets from e.g. clustering results. * Minor user interface improvements and bug fixes (see the Release Notes for details). A Flash demo showing the new Spring-Mass Map visualization algorithm in action is available at: http://www.molegro.com/mdm-tutorials.php For more information, or to download a trial version, please visit our company website at: http://www.molegro.com or contact: Rene Thomsen, CEO Molegro Hoegh-Guldbergs Gade 10, Bldg. 1090 DK-8000 Aarhus Denmark E-mail: rt-#-molegro.com Phone: (+45) 89 42 31 65 About Molegro Molegro is a Danish company founded in 2005. Our company concentrates on developing high-performance drug discovery solutions leading to a faster drug-development process. Our goal is to provide scientifically superior products focusing on both state-of-the-art algorithms and an intuitive graphical user interface experience. From owner-chemistry@ccl.net Thu Jun 12 21:57:01 2008 From: "Emmanuel N. Koukaras koukaras/./physics.upatras.gr" To: CCL Subject: CCL:G: SYMPOSIUM ANNOUNCEMENT Message-Id: <-37144-080612155645-13817-QptQ5L36p/GdBmb65zYScw . server.ccl.net> X-Original-From: "Emmanuel N. Koukaras" Content-Type: multipart/mixed; boundary="------------020809000805030003080706" Date: Thu, 12 Jun 2008 21:55:59 +0300 MIME-Version: 1.0 Sent to CCL by: "Emmanuel N. Koukaras" [koukaras[a]physics.upatras.gr] This is a multi-part message in MIME format. --------------020809000805030003080706 Content-Type: text/plain; charset=ISO-8859-7; format=flowed Content-Transfer-Encoding: 7bit SYMPOSIUM ANNOUNCEMENT Dear Colleagues, I want to draw your attention to the symposium Structural and electronic properties of semiconductor clusters (symposium 2) which is part of International Conference in Computational Methods in Science and Engineering 2008 - ICCMSE 2008 http://www.iccmse.org/ ICCMSE 2008 will take place in Hotel Belvedere Imperial, Hersonissos, Crete, Greece , 25 - 30 September 2008 In this workshop all fundamental points and issues on the field of semiconductor clusters will be addressed and the recent progress and current research will be examined and reviewed. Special emphasis will be placed on: * Simple and mixed (elemental and complex) clusters free or deposited * Doped and embedded clusters and cages * Nanoclusters and Nanocrystals * Model clusters, as real space models of larger (nano)systems Organizer: Aristides D. Zdetsis, Department of Physics, University of Patras, Greece. E-mail address: zdetsis . upatras.gr All papers on related subjects are welcome: from basic theory to computational studies. Please send queries and contributions to the Organizer. The contributed papers (3-4 pages) will be published as a collection in the Proceedings Volume (to be published by the American Institute of Physics) and must be prepared according to the specific instructions given at http://www.iccmse.org/proceeding.htm. Selected papers will be further considered for publication in additional journals which will be announced later. ================================================================ Aristides D. Zdetsis,Prof., Head Molecular Engineering Group Division of Theoretical and Mathematical Physics Department of Physics, University of Patras 26500, Patra, Greece e-mail: zdetsis . upatras.gr zdetsis . physics.upatras.gr tel.: (+30) 2610 997458 fax: (+30) 2610 997458 secretary: (+30) 2610 997444, (+30) 2610 997729 www: http://moleng.physics.upatras.gr/personnel/ADZdetsis.html ================================================================ --------------020809000805030003080706 Content-Type: application/applefile; name="ICCMSE 2008 SYMPOSIUM ANNOUNCEMENT.pdf" Content-Transfer-Encoding: base64 Content-Disposition: inline; filename="ICCMSE 2008 SYMPOSIUM ANNOUNCEMENT.pdf" JVBERi0xLjQNJeLjz9MNCjYyIDAgb2JqIDw8L0xpbmVhcml6ZWQgMS9MIDI1MjYyL08gNjQv RSAxNzkwMi9OIDEvVCAyMzk3NS9IIFsgOTE2IDIyNF0+Pg1lbmRvYmoNICAgICAgICAgICAg ICAgICAgDQp4cmVmDQo2MiAzMQ0KMDAwMDAwMDAxNiAwMDAwMCBuDQowMDAwMDAxMzA2IDAw MDAwIG4NCjAwMDAwMDE1NTkgMDAwMDAgbg0KMDAwMDAwMTg1NSAwMDAwMCBuDQowMDAwMDAx 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7bit Content-Type: text/plain Date: Thu, 12 Jun 2008 08:00:27 +0200 Mime-Version: 1.0 Sent to CCL by: Nikolas Fechner [nikolas.fechner(-)uni-tuebingen.de] I think you will found it on http://www.cheminformatics.org/ It should be the dataset listed as Steroid dataset. The link in the list http://www2.chemie.uni-erlangen.de/services/steroids/ mentions the CoMFA paper. Best Nikolas On Wed, 2008-06-11 at 11:38 -0400, Joseph M Leonard jleonard42]*[gmail.com wrote: > Folks, does anybody have an SD file with the aligned "steroid dataset' > mentioned in the original CoMFA paper (JACS 110, 5959(1988) or > mentioned/realigned in Jewell et al's J Mol Graph Model 20,111(2001) > paper (particularly the data leading to Figure 6)? I do not seem to > find any supplimentary information associated with either article > on-line. Pointers welcome! > > Thanks in advance! > > Joe Leonard > jleonard42]![gmail.com > > -- > The most amazing achievement of the computer software industry is its > continuing cancellation of the steady and staggering gains made by the > computer hardware industry. From owner-chemistry@ccl.net Thu Jun 12 23:09:01 2008 From: "Jerome Baffreau jerome.baffreau{:}umontreal.ca" To: CCL Subject: CCL:G: LanL2DZ for calculations on Ru complexes Message-Id: <-37146-080612100723-12527-LVg2a8yAcMKE8iyWRbna/w-#-server.ccl.net> X-Original-From: "Jerome Baffreau" Date: Thu, 12 Jun 2008 10:07:19 -0400 Sent to CCL by: "Jerome Baffreau" [jerome.baffreau!^!umontreal.ca] Hi all, I want to do calculations on Ru complexes with DFT using LanL2DZ for Ru and 6-31G(2d,p) for all the other atoms, but I get this error message(G03W): ############### Leave Link 202 at Thu Jun 12 09:56:39 2008, MaxMem= 104857600 cpu: 0.0 (Enter C:\G03W\l301.exe) General basis read from cards: (5D, 7F) WANTED AN INTEGER AS INPUT. FOUND A FLOATING POINT NUMBER AS INPUT. 1 3 1.5 2 1.5 38 1.0 ############### Here is my route: ############### %chk=job name %mem=800MB %nproc=2 %rwf=piece1,490mw,piece2,490mw,-1 #p b3lyp genecp opt 2 1 atoms specs From owner-chemistry@ccl.net Thu Jun 12 23:43:00 2008 From: "Emmanuel N. Koukaras koukaras**physics.upatras.gr" To: CCL Subject: CCL: SYMPOSIUM ANNOUNCEMENT Message-Id: <-37147-080612152948-11594-/ZbNOpqCyYI5P2UCF4uNiA{:}server.ccl.net> X-Original-From: "Emmanuel N. Koukaras" Date: Thu, 12 Jun 2008 15:29:44 -0400 Sent to CCL by: "Emmanuel N. Koukaras" [koukaras/a\physics.upatras.gr] SYMPOSIUM ANNOUNCEMENT Dear Colleagues, I want to draw your attention to the symposium Structural and electronic properties of semiconductor clusters (symposium 2) which is part of International Conference in Computational Methods in Science and Engineering 2008 - ICCMSE 2008 http://www.iccmse.org/ ICCMSE 2008 will take place in Hotel Belvedere Imperial, Hersonissos, Crete, Greece , 25 - 30 September 2008 In this workshop all fundamental points and issues on the field of semiconductor clusters will be addressed and the recent progress and current research will be examined and reviewed. Special emphasis will be placed on: * Simple and mixed (elemental and complex) clusters free or deposited * Doped and embedded clusters and cages * Nanoclusters and Nanocrystals * Model clusters, as real space models of larger (nano)systems Organizer: Aristides D. Zdetsis, Department of Physics, University of Patras, Greece. E-mail address: zdetsis]-[upatras.gr All papers on related subjects are welcome: from basic theory to computational studies. Please send queries and contributions to the Organizer. The contributed papers (3-4 pages) will be published as a collection in the Proceedings Volume (to be published by the American Institute of Physics) and must be prepared according to the specific instructions given at http://www.iccmse.org/proceeding.htm. Selected papers will be further considered for publication in additional journals which will be announced later. ================================================================ Aristides D. Zdetsis,Prof., Head Molecular Engineering Group Division of Theoretical and Mathematical Physics Department of Physics, University of Patras 26500, Patra, Greece e-mail: zdetsis]-[upatras.gr zdetsis]-[physics.upatras.gr tel.: (+30) 2610 997458 fax: (+30) 2610 997458 secretary: (+30) 2610 997444, (+30) 2610 997729 www: http://moleng.physics.upatras.gr/personnel/ADZdetsis.html ================================================================