From chemistry-request@ccl.net Wed Dec 15 02:57:58 2004 Received: from mrbusi1.netcologne.de (mrbusi1.netcologne.de [194.8.194.213]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBF7vtG0018529 for ; Wed, 15 Dec 2004 02:57:56 -0500 Received: from cosmologic.de (xdsl-213-196-249-9.netcologne.de [213.196.249.9]) by mrbusi1.netcologne.de (Postfix) with ESMTP id 078E51A0144; Wed, 15 Dec 2004 09:13:35 +0100 (CET) Message-ID: <41BFF22D.9050707[at]cosmologic.de> Date: Wed, 15 Dec 2004 09:13:33 +0100 From: Andreas Klamt User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.6b) Gecko/20031205 Thunderbird/0.4 X-Accept-Language: en-us, en MIME-Version: 1.0 To: Jan K Labanowski Cc: chemistry[at]ccl.net, rbross[at]mmm.com Subject: Re: CCL:Champions of 2nd Industrial Fluid Properties Simulation Challenge References: <1103065010.41bf6fb2ea6f3[at]webmail.nd.edu> In-Reply-To: <1103065010.41bf6fb2ea6f3[at]webmail.nd.edu> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=4.4 required=7.5 tests=MY_BAD_DOT,MY_DSL, RCVD_IN_DYNABLOCK,RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Colleagues, my congratulations to the winners of the 2IFPSC. Just for completion: The press release does not mention the Comparison with Other State-of-the-Art Methods which was part of the announcement (see http://www.fluidproperties.org ) of the contest. Being winners of the Vapor-Liquid-Equilibria part of the first IFPSC with my COSMO-RS method, we had to contribute as "Other State-of-the-Art Method" this time, because "interatomic forces" were required for "Molecular Simulations" this time, while we only deal with interaction energies based on quantum chemical calculations. Since the problem sets given this time were routine applications for our COSMOtherm program, we contributed in all 3 problem sets. At least in one of the parts we performed much better than the teams using force-field based molecular simulations. For the other parts we are lacking a systematic comparison, but we achieved reasonable agreement with the experimental data there as well. It would be nice to know whether there were additional "Other State-of-the-Art Methods" and how they performed. Regards Andreas Klamt Jan K Labanowski wrote: >Dear Colleagues, > > The 2nd Industrial Fluid Properties Simulation Challenge has now >been completed and the champions have been determined. Awards were >presented in a special session at the Fall National AIChE meeting in Austin >in November. Could you please find all the details in the attached Press >Release. In behalf of the NIST and Industrial organizing committee, I >would like to thank all who participated in this effort to further the >development of simulation methods to predict industrially relevant >properties. > >With kindest regards, >Rick Ross >3M Company >rbross[at]mmm.com >===================================================== >CHAMPIONS ANNOUNCED IN THE SECOND INDUSTRIAL FLUID PROPERTIES >SIMULATION CHALLENGE > > >FOR IMMEDIATE RELEASE >Contact: Fiona Case >Phone: (802) 879-3684 >Email: Fiona[at]casescientific.com > > Scientists and engineers from 3M, BP, Dow Chemical, DuPont, >ExxonMobil, Mitsubishi Chemical, and NIST challenged the molecular >modeling community to predict physical properties of industrially >relevant fluid systems. Contest entrants presented their work, the >champions were announced, and prizes awarded, during a special >session at the AIChE Annual Meeting in Austin, TX. November 7, 2004 > >Academic groups, research laboratories, and scientific software >companies from around the world were given just over a year to >develop methods for predicting vapor pressures and heats of >vaporization, gas solubility, and enthalpies of mixing for materials >specified by the contest committee. Working in secret, scientists at >NIST and Dow Chemical obtained accurate experimental measurements of >these properties, which were used to judge the predictions made by >the contest entrants. > >"The organizing committee managed to raise interest from around the >globe," commented Philippe Ungerer, Institut Frangais du Pitrole >(IFP), France, whose team won the overall "best in show" prize. >"There were entries from almost every continent, including China, >Japan, and from three countries in Europe," he observed. > >This second Industrial Fluid Properties Simulation Challenge, which >was organized in conjunction with both the American Institute of >Chemical Engineers (AIChE) Computational Molecular Science and >Engineering Forum, and the Theoretical Subdivision of the American >Chemical Society (ACS) Physical Chemistry Division, was held to >obtain an in-depth and objective assessment of current capabilities >for the prediction of fluid properties, and to promote the use of >molecular modeling in this area. Molecular simulation has been >identified as a promising technology for predicting materials >properties in the Vision 2020 Roadmap for the Chemical Industry. > >The problems were closely focused on properties that are >industrially relevant. There were three sections. The first section >challenged entrants to predict vapor pressures and heats of >vaporization for two different materials. "The heat of vaporization >is an important property in the design of heat exchangers and other >chemical process units," says Jim Olson of Dow Chemical, Midland, >MI, USA "There are a growing number of chemicals whose vapor >pressures and heats of vaporization need to be determined outside >the range of ordinary apparatus. Molecular simulation could offer an >attractive alternative to these difficult laboratory measurements." > >The second section challenged molecular modelers to predict the >solubility of gases in liquids - dissolved gases are a key component >of many industrial chemical processes. The last section involves the >prediction of heats of mixing for an amine in both hydrocarbon oil, >and in water, over a range of concentrations at different >temperatures. "One of the premier challenges for modeling thermal >separation processes (e.g. absorption, distillation, extraction) is >the ability to describe activity coefficients over the whole >concentration and temperature range with sufficient accuracy" says >Martin Schiller of DuPont, Germany. > >"We were pleased with the level of entries this year," says Raymond >Mountain, NIST, chairman of the organizing committee. "The contest >provides a useful comparison between a number of different molecular >modeling approaches, and some were clearly more successful than >others," he noted. > >In the first two problem sets (the prediction of vapor pressures and >heats of vaporization and the prediction of the solubility of gases >in liquids) the various atomistic simulation methods did a fairly >good job, and the best of the predictions were in reasonable >agreement with the experimental data. The first problem set was won >by Professor Richard Elliott and his students from the Department of >Chemical Engineering at the University of Akron. The second problem >set was won by Professor Jeffrey Errington and his students from the >Department of Chemical and Biological Engineering, University of Buffalo, NY. > >The last section (prediction of enthalpies of mixing) was won by >Professor Huai Sun and his students from the School of Chemistry and >Chemical Technology at Shanghai Jiao Tong University, Shanghai, >China. "This was certainly the most challenging of the problems, and >we particularly appreciated the two groups that were brave enough to >enter their results," commented Fiona Case, Case Scientific, a >member of the IFPSC organizing committee. "The results showed that >we have some way to go before atomistic simulation methods can be >routinely used for predictions of miscibility, particularly for >aqueous solutions." Sun's group was one of two who entered all three >sections of the contest, using the same method and forcefields to >predict all the different materials properties. "This is important, >since it reflects the way that modeling methods are actually used in >industry," commented Case. "These two groups really entered into the >spirit of the contest, and it was encouraging to see them obtain >reasonably good results across the different materials properties." > >The other group which entered all three sections was a European >collaboration involving researchers from Institut Frangais du >Pitrole (IFP), France; Universiti Paris-Sud, France; Universitat >Rovira i Virgili, Tarragona, Spain; and the Commissariat a l'Energie >Atomique in France. This group, headed by Philippe Ungerer, obtained >the best overall score and was awarded the "best in show." > > "Normally you wouldn't see several different groups trying to >predict the same physical properties," commented Anne Chaka, NIST. >"But, this is important if we are to obtain an accurate assessment >of the current capabilities of atomistic scale simulation." > > >"One of the great things about this contest," commented Joe Golab, >BP Chemicals "is that people were showing results that weren't >particularly good. We wouldn't usually see those results, but it is >important for industry to know what works and what doesn't." > >Further information: >The entries will be published in a special edition of the journal >Fluid Phase Equilibria, along with details of the evaluation of the >"recommended values" for each materials property in the contest. >The IFPSC web site: http://www.fluidproperties.org > > > > > > > >-= This is automatically added to each message by the mailing script =- >To send e-mail to subscribers of CCL put the string CCL: on your Subject: line >and send your message to: CHEMISTRY[at]ccl.net > >Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST[at]ccl.net >HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > >If your mail is bouncing from CCL.NET domain send it to the maintainer: >Jan Labanowski, jlabanow[at]nd.edu (read about it on CCL Home Page) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > > > > -- -------------------------------------------------------------------------------- Dr. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt[at]cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------------- From chemistry-request@ccl.net Wed Dec 15 11:13:32 2004 Received: from gvedoh01.emea.givaudan.com (mail-external3.givaudan.com [57.66.141.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBFGDVod016089; Wed, 15 Dec 2004 11:13:31 -0500 To: "Drabik, Piotr" Cc: "'chemistry-.at.-ccl.net'" , "Computational Chemistry List" Subject: Re: CCL:software for supramolecule building and optimization MIME-Version: 1.0 X-Mailer: Lotus Notes Release 5.0.11 July 24, 2002 Message-ID: From: andras.borosy-.at.-givaudan.com Date: Wed, 15 Dec 2004 17:28:58 +0100 X-MIMETrack: Serialize by Router on gvedoh01/H/Givaudan(Release 5.0.12 |February 13, 2003) at 15/12/2004 17:29:13, Serialize complete at 15/12/2004 17:29:13 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=2.0 required=7.5 tests=IMPRONONCABLE_1,NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id iBFGDWod016095 Dear Mr, Drabik, At microscopic level: Materials and Processes Simulations (MAPS) platform of Scienomics (www.scienomics.com). At mesoscopic level: AlCove (www.molecular-dynamics.de). Or Material Studio of Accelrys for both (but it does not give you the best performance/price ratio). Best regards, Dr. Andras Borosy Seniour Scientist Delivery Systems, Fragrance Research Givaudan Schweiz AG Ueberlandstr. 138 8600 D|bendorf Switzerland tel: + 41-1-8242164 fax: +41-1-8242926 e-mail: andras.borosy-.at.-givaudan.com "Drabik, Piotr" Sent by: "Computational Chemistry List" 14.12.2004 22:53 To: "'chemistry-.at.-ccl.net'" cc: Subject: CCL:software for supramolecule building and optimization Dear CCL'ers, does anyone have any suggestions of a code able to: (a) build a supramolecule; say, a nanotube or multimeric protein (given the structure of monomer and symmetry data) and (b) optimize/relax it with a solvation model (including explicit or implicit counterions)? list of pros and cons (open source/commercial; GUI; ease of building a supramolecular object; robustness of electrostatics treatment, etc.) and users' opinions & experiences independent of companies' claims would be appreciated. thanks, piotr From chemistry-request@ccl.net Wed Dec 15 10:04:58 2004 Received: from mcfeely.geosc.psu.edu (mcfeely.geosc.psu.edu [128.118.174.147]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBFF4vod010223 for ; Wed, 15 Dec 2004 10:04:57 -0500 Received: from doris.psu.edu (doris.geosc.psu.edu [128.118.174.247]) by mcfeely.geosc.psu.edu (Postfix) with ESMTP id 1E28C4F56B for ; Wed, 15 Dec 2004 10:20:38 -0500 (EST) Message-Id: <5.1.0.14.2.20041215100151.00bf2420|at|email.geosc.psu.edu> X-Sender: kubicki|at|email.geosc.psu.edu X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Wed, 15 Dec 2004 10:20:45 -0500 To: chemistry|at|ccl.net From: James Kubicki Subject: Uranium calculations using Gaussian 03 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net I've tried to run Gaussian 03 calculations on U-compounds using G03, but cannot come up with a basis set that seems to work. The G03 manual seems to imply that only the SDD pseudopotential will work, but I cannot figure out the number of core electrons compatible with this pseudopotential and U. Also, I've come across a paper that used cc-pVDZ and cc-pVTZ basis sets, but using the # opt b3lyp/Gen Pseudo=Read gives an error that the atomic number is outside of the range of this basis set (in agreement with the G03 manual). Is there some way to use cc-pVTZ on U or what number of core electrons is appropriate for the SDD pseudopotential? James Kubicki 308 Deike Bldg. Dept. of Geosciences The Pennsylvania State University University Park, PA 16802 814-865-3951 814-863-8724 (Fax) From chemistry-request@ccl.net Wed Dec 15 19:08:26 2004 Received: from smtp-4.llnl.gov (smtp-4.llnl.gov [128.115.41.84]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBG08PQ4026778 for ; Wed, 15 Dec 2004 19:08:25 -0500 Received: from mailbe-2.llnl.gov (localhost [127.0.0.1]) by smtp-4.llnl.gov (8.12.3p2-20030917/8.12.3/LLNL evision: 1.16 $) with ESMTP id iBG0O7oW004104 for ; Wed, 15 Dec 2004 16:24:08 -0800 (PST) Received: from [128.115.211.202] ([128.115.211.202] verified) by mailbe-2.llnl.gov (CommuniGate Pro SMTP 4.1.8) with ESMTP id 1472756 for chemistry[at]ccl.net; Wed, 15 Dec 2004 16:24:03 -0800 Mime-Version: 1.0 (Apple Message framework v619) Content-Type: text/plain; charset=US-ASCII; format=flowed Message-Id: Content-Transfer-Encoding: 7bit Reply-To: summer.institute[at]llnl.gov From: Eric Schwegler Subject: 2005 Computational Chemistry and Material Science Summer Institute Date: Wed, 15 Dec 2004 16:23:14 -0800 To: chemistry[at]ccl.net X-Mailer: Apple Mail (2.619) X-Spam-Status: No, hits=1.5 required=7.5 tests=MAILTO_TO_SPAM_ADDR autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net We are pleased to announce the fifth year for the Computational Chemistry and Material Science (CCMS) Summer Institute at the Lawrence Livermore National Laboratory (LLNL). The goal of the Summer Institute is to provide an opportunity for graduate students to explore and learn some of the cutting-edge methods in computational materials sciences, computational chemistry, and other related areas of computational science during their first few years of graduate study. Each student will spend ten weeks at LLNL as the guest of an LLNL host scientist working on a computational project in the host's area of expertise. In addition, computational science leaders > from universities and laboratories around the country will present a series of mini-courses for the fellows. These courses will cover state-of-the-art and emerging computational methods in materials science and chemistry, while student fellows focus on the practical aspects of their numerical implementation. The lecture program covers topics of current interest, such as computational nanoscience, computational chemistry, computational simulation of materials based on coarse graining and multi-scale modeling, to name a few. Over the past several years, scientists at LLNL have developed unique mathematical algorithms and computer codes intended to make best use of the unmatched capabilities of massively parallel tera-scale computing established at LLNL. These new capabilities make it possible to model material properties and behaviors with unmatched realistic complexity, using predictive computer models. This new paradigm has created a great deal of excitement in the computational science community. At the same time, it presents new scientific challenges and calls for new computational approaches that will be the focus of this Summer Institute. Summer fellows will be selected from among an open pool of applicants who have demonstrated a strong interest in computational sciences, especially materials science and chemistry. The Institute will run > from June 8 to August 16, 2005. Travel funds and a generous stipend will be provided to the participants. In order to be considered, prospective participants need to fill out the interest form at our website: http://www-cms.llnl.gov/ccms_summer_inst/ The application deadline is January 14, 2005. Attached you will find a PDF version of our color poster announcement. Please bring this announcement to the attention of graduate students that you feel would benefit from the experience of hands-on research in computational chemistry and materials science, working with leading researchers at a national laboratory. More details about the institute can be found on the institute website. Please direct any additional inquiries to the administrator for the summer institute at summer.institute[at]llnl.gov Andrew Williamson Academic Director, CCMS Summer Institute williamson10[at]llnl.gov Mike McElfresh Director, CCMS Summer Institute mcelfresh1[at]llnl.gov From chemistry-request@ccl.net Wed Dec 15 19:31:37 2004 Received: from MM01SNLNTO.son.sandia.gov (mm01snlnto.sandia.gov [132.175.109.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBG0VaQ4031087 for ; Wed, 15 Dec 2004 19:31:37 -0500 Received: from 132.175.109.4 by mm02snlnto.son.sandia.gov with ESMTP ( Tumbleweed MMS SMTP Relay 01 (MMS v5.6.3)); Wed, 15 Dec 2004 17:47:06 -0700 X-Server-Uuid: 914ACFB1-8EBC-470E-882B-54A00EED9786 Received: from ES23SNLNT.srn.sandia.gov (ec04snlnt.sandia.gov [134.253.164.156] (may be forged)) by mailgate2.sandia.gov ( 8.12.11/8.12.11) with ESMTP id iBG0l5E9003155 for ; Wed, 15 Dec 2004 17:47:05 -0700 (MST) Received: from smtps.sandia.gov ([134.253.164.132]) by ES23SNLNT.srn.sandia.gov with Microsoft SMTPSVC(6.0.3790.211); Wed, 15 Dec 2004 17:47:05 -0700 Received: from towhee.sandia.gov ([134.253.242.122]) by smtps.sandia.gov over TLS secured channel with Microsoft SMTPSVC(6.0.3790.211); Wed, 15 Dec 2004 17:47:05 -0700 From: "Marcus Martin" Reply-to: marmart[at]sandia.gov Organization: Sandia National Laboratories To: chemistry[at]ccl.net Subject: Re: CCL:software for supramolecule building and optimization Date: Wed, 15 Dec 2004 17:48:56 -0700 User-Agent: KMail/1.5.4 References: In-Reply-To: MIME-Version: 1.0 Message-ID: <200412151748.56134.marmart[at]sandia.gov> X-OriginalArrivalTime: 16 Dec 2004 00:47:05.0307 (UTC) FILETIME=[C38A22B0:01C4E308] X-PMX-Version: 4.7.0.111621, Antispam-Engine: 2.0.1.0, Antispam-Data: 2004.12.15.29 X-WSS-ID: 6DDE04801J0482951-01-01 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline On Wednesday 15 December 2004 09:28, andras.borosy[at]givaudan.com wrote: > At microscopic level: Materials and Processes Simulations (MAPS) platform > of Scienomics (www.scienomics.com). > Or Material Studio of Accelrys for both (but it does not give you the best > performance/price ratio). How can you tell? While the snapshots on the Scienomics website do look nice I don't see any information about 1) What simulation/quantum codes are actually contained in the MAPS package? 2) How much it costs to purchase MAPS? 3) Exactly which analysis tools are already implemented in this interface? Is this product really available? The only mention of release dates that I found is strictly in the future tense "pleased to announce that it will be releasing the first version of its platform for Materials and Processes Simulations (MAPS) in fall 2004" If anyone out there has the answers to these questions I would be quite interested in hearing them as I have been looking for a good interface to wrap around my Monte Carlo code, but have been disappointed by other folks making similar claims in the past. thanks, Marcus -- Marcus G. Martin Senior Member of Technical Staff Computational Materials and Molecular Biology Sandia National Laboratories PO Box 5800 MS 1110 Albuquerque NM 87185-1110 v. 505 284-6355 f. 505 845-7442 http://www.cs.sandia.gov/marcusmartin/ http://towhee.sourceforge.net