From owner-chemistry@ccl.net Sun Sep 30 02:16:00 2012 From: "Daniele Gianni daniele.gianni:+:gmail.com" To: CCL Subject: CCL: 2013 Workshop on Interoperability in Scientific Computing ... Message-Id: <-47691-120929061749-1799-rVN79bl87oA1GRUx2nLK0A[]server.ccl.net> X-Original-From: Daniele Gianni Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 29 Sep 2012 12:17:43 +0200 MIME-Version: 1.0 Sent to CCL by: Daniele Gianni [daniele.gianni*gmail.com] 2013 Workshop on Interoperability in Scientific Computing ======================================================================== In conjunction with ICCS 2013 June 5-7 2013, Barcelona, Spain. http://www.cs.ox.ac.uk/david.johnson/wisc13/ The 13th annual International Conference on Computational Science (ICCS 2013) will be held in Barcelona, Spain from 5th - 7th June 2013. ICCS is an ERA 2010 'A'-ranked conference series. For more details on the main conference, please visit www.iccs-meeting.org The 2nd Workshop on Interoperability in Scientific Computing (WISC '13) will be co-located with ICCS 2013. Approaches to modelling take many forms. The mathematical, computational and encapsulated components of models can be diverse in terms of complexity and scale, as well as in published implementation (mathematics, source code, and executable files). Many of these systems are attempting to solve real-world problems in isolation. However the long-term scientific interest is in allowing greater access to models and their data, and to enable simulations to be combined in order to address ever more complex issues. Markup languages, metadata specifications, and ontologies for different scientific domains have emerged as pathways to greater interoperability. Domain specific modelling languages allow for a declarative development process to be achieved. Metadata specifications enable coupling while ontologies allow cross platform integration of data. The goal of this workshop is to bring together researchers from across scientific disciplines whose computational models require interoperability. This may arise through interactions between different domains, systems being modelled, connecting model repositories, or coupling models themselves, for instance in multi-scale or hybrid simulations. The outcomes of this workshop will be to better understand the nature of multidisciplinary computational modelling and data handling. Moreover we hope to identify common abstractions and cross-cutting themes in future interoperability research applied to the broader domain of scientific computing. The first instance of this workshop (WISC '11) was successfully held as part of the IEEE eScience conference in 2011 in Stockholm, Sweden, where all accepted papers were published in the workshops proceedings by the IEEE Computer Society and archived on IEEE eXplore. We look forward to your contributions and participation in WISC '13. CALL FOR PAPERS We invite submissions for high-quality papers (up to 10 pages in length) within the context of scientific computing in any of the traditional sciences (physics, chemistry, biology), engineering, or scientific/mathematical modelling applied to the social sciences and humanities. Papers should address progress, results or positions in one or more of the following areas: * Use of metadata standards for annotating scientific models and data. * Curating and publishing digital models and data to online repositories. * Meta-modelling and markup languages for model description. * Theoretical frameworks for combining disparate models, multi-scale models. * Using standardised data formats in computational models. * Domain-specific ontologies for the sciences. Proceedings of the ICCS 2013 workshops will be published by Elsevier Science, and will be made available online through the open-access Procedia Computer Science. Selected papers from the conference will be considered for publication in Elsevier's Journal of Computational Science. SUBMISSION PROCESS Authors are invited to submit papers with unpublished, original work of not more than 10 pages, as per the rules of Procedia Computer Science. Selected papers from the conference will be considered for publication in Elsevier's Journal of Computational Science. Templates are available from here: LaTeX template: http://www.iccs-meeting.org/iccs2013/procedia/ecrc-procs.zip MS Word template: http://www.iccs-meeting.org/iccs2013/procedia/ProcediaComputerScience_template.dot Papers conforming to the above guidelines should be submitted through the ICCS online submission system here: http://www.iccs-meeting.org/iccs2013/papers/upload.php Note, when submitting your paper please be sure to select the correct workshop, otherwise it will not be directed to the workshop organisers. It is expected that at least one author of each accepted paper attend the conference and workshop. IMPORTANT DATES Full papers due: 13th January 2013 Notification of acceptance: 10th February 2013 Camera-ready: 1st March 2013 Workshop date: TBC, June 2013 CHAIRS/ORGANISERS David Johnson (University of Oxford, UK) Steve McKeever (University of Oxford, UK) Contact: david.johnson**cs.ox.ac.uk From owner-chemistry@ccl.net Sun Sep 30 05:26:00 2012 From: "Robert W. Gora robert.gora++pwr.wroc.pl" To: CCL Subject: CCL: interaction energy Message-Id: <-47692-120930042306-7357-9u4y63jukxpa1sb35jZX1g|,|server.ccl.net> X-Original-From: "Robert W. Gora" Content-type: multipart/mixed; boundary="Boundary_(ID_IhZ3KTwWDU6QgXgCc46Lgw)" Date: Sun, 30 Sep 2012 10:22:55 +0200 (CEST) MIME-version: 1.0 Sent to CCL by: "Robert W. Gora" [robert.gora.]~[.pwr.wroc.pl] This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. --Boundary_(ID_IhZ3KTwWDU6QgXgCc46Lgw) Content-type: TEXT/PLAIN; charset=ISO-8859-15; format=flowed Content-transfer-encoding: 8BIT Dear All, I have a few comments regarding the topic of interaction energy. The original question of Shekhar was: "So my question is that while calculating interaction (or stabilization) energy, we use De (i.e. E(MP2)) or Do( E(MP2)-zero point energy correction)?" The correct answer is neither - at least as far as interaction energy is concerned. De, being the difference between the dimer energy at equilibrium geometry and the energies of its constituents at infinite separation, includes the structural distortion energies of monomers and as such could be called the stabilization energy. De augmented with the difference of zero-point energies would be the dissociation energy, which could in principle be determined from spectroscopic measurements and is constituent of enthalpy of formation of the complex. Interaction energy, on the other hand is defined as a difference between the energies of the complex and those of its constituent, the latter being at the geometry they assume in complex (!). I highly recommend reading an excellent comment by Szalewicz and Jeziorski on the topic [Comment on "On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy", J. Chem. Phys. 109(3), 1198 (1998)]. Thus, I strongly disagree with Bradley Welch reply, since what he is suggesting to calculate (AB= (AB+zp) - ((A+zp) +(B+zp)) is clearly not the interaction energy but Do. Furthermore, the use of counterpoise correction in this case is spurious since ZPVE's are calculated for different potential (cf. Szalewicz and Jeziorski). To wrap up, Mariusz rightly points out that the basis set is clearly to small to capture angular correlation (the smallest one for this case would be 6-31+G(d,p) and only for qualitative consideration), however I do not find any theoretical justification for "zero-point correction with BSSE included: i.e., frequency calculations for A with dummy atoms on B instead of "normal" frequency calculations for A.". In my opinion such calculations do not make any sense. Kindest regards, Robert W. Góra -- Robert W. Góra, Theoretical Chemistry Group, ICHFiT, WUT [http://zcht.info] [http://www.researchgate.net/profile/Robert_Gora] [http://www.researcherid.com/rid/B-3919-2010] --Boundary_(ID_IhZ3KTwWDU6QgXgCc46Lgw)--