Skip to main content
SpringerLink
Log in

Computing Molecular Energy Surfaces on a Grid

  • Conference paper
Computational Science and Its Applications - ICCSA 2006 (ICCSA 2006)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 3980))

Included in the following conference series:

Abstract

SUPSIM is a web application, based on the Java Servlet technologies, to compute ab-initio potential energy surfaces of molecular systems for subsequent dynamical properties calculation. We describe the architecture of SUPSIM, its current implementation, and its possible future developments to tackle chemical systems of increasing complexity.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 84.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Foster, I., Kesselman, C. (eds.): The Grid: Blueprint for a Future Computing Infrastructure. Morgan Kaufmann Publishers, USA (1999)

    Google Scholar 

  2. Gervasi, O., Dittamo, C., Laganá, A.: A Grid Molecular Simulator for e-Science. In: Sloot, P.M.A., Hoekstra, A.G., Priol, T., Reinefeld, A., Bubak, M. (eds.) EGC 2005. LNCS, vol. 3470, pp. 16–22. Springer, Heidelberg (2005)

    Chapter  Google Scholar 

  3. Gervasi, O., Laganá, A.: SIMBEX: a portal for the a priori simulation of crossed beam experiments. Future Generation Computer System 20(5), 703–716 (2004)

    Article  Google Scholar 

  4. The EGEE (Enabling Grids for E-science in Europe) project, http://public.eu-egee.org/

  5. Laganà, A., Gervasi, O.: GEMS: an EGEE application migration report. In: The First EGEE Assessment workshop, Geneva, February 9-11 (2005)

    Google Scholar 

  6. Polanyi, J.C., Schreiber, J.L.: The Dynamics of Bimolecular Reactions, Physical Chemistry-An Advanced Treatise, Volume VIA, Kinetics Gas Reactions. In: Eyring, H., Jost, W., Henderson, D. (eds.) Ch. 6, p. 383. Academic Press, New York (1974)

    Google Scholar 

  7. Laganà, A., Riganelli, A.: Lecture Notes in Chemistry, 75 (2000)

    Google Scholar 

  8. The Globus Project, http://www.globus.org/

  9. Foster, I., Kesselman, C., Tsudik, G., Tuecke, S.: A Security Architecture for Computational Grids. In: Proc. 5th ACM Conference on Computer and Communications Security Conference, pp. 83–92 (1998)

    Google Scholar 

  10. Werner, H.-J., Knowles, P.J.: MOLPRO, a package of ab-initio programs version 2002.6., http://www.molpro.net/

  11. OpenPBS home page, http://www.openpbs.org/

  12. Sun Java Servlet home page, http://java.sun.com/products/servlet/

  13. Apache Jakarta Tomcat home page, http://jakarta.apache.org/tomcat/

  14. Helgaker, T., Jørgensen, P., Olsen, J.: Molecular Electronic-Structure Theory. Wiley, Chichester (2002)

    Google Scholar 

  15. Laganà, A., Ferraro, G., Garcia, E., Gervasi, O., Ottavi, A.: Potential energy representations in the bond order space. Chem. Phys. 168, 341 (1992)

    Article  Google Scholar 

  16. Laganà, A.: Second Annual report of the activities of the workpackage 13 of GRID.IT (see ref. [18]) Annex: Structuring Chemistry Metalaboratories for Grid servicing

    Google Scholar 

  17. The Chemgrid Project home page, http://www.chemgrid.unipg.it/

  18. GRID.IT: An Italian National Research Council Project on High Performance Grid Computing (RBNE01KNFP), http://www.grid.it

  19. LSF (Load Sharing Facility), http://www.platform.com/

  20. GridFTP Protocol Specification (Global Grid Forum Recommendation GFD.20). In: Allcock, W. (ed.) (March 2003)

    Google Scholar 

  21. Novotny, J., Tuecke, S., Welch, V.: An Online Credential Repository for the Grid: MyProxy. In: Proceedings of the Tenth International Symposium on High Performance Distributed Computing (HPDC-10), August 2001. IEEE Press, Los Alamitos (2001)

    Google Scholar 

  22. See e.g., http://www.beowulf.org

  23. Buyya, R., Venugopal, S.: The Gridbus Toolkit for Service Oriented Grid and Utility Computing: An Overview and Status Report. In: Proceedings of the First IEEE International Workshop on Grid Economics and Business Models (GECON 2004), Seoul, Korea, April 23, pp. 19–36. IEEE Press, New Jersey (2004) ISBN 0-7803-8525-X, http://www.gridbus.org/

    Chapter  Google Scholar 

  24. Goble, C.A., De Roure, D.: The Grid: an application of the semantic web. ACM SIGMOD Record 31, 65–70 (2002)

    Article  Google Scholar 

  25. Rossi, E., Emerson, A., Evangelisti, S.: Common Data Format for Program Sharing and Integration. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Gorbachev, Y.E., Dongarra, J., Zomaya, A.Y. (eds.) ICCS 2003. LNCS, vol. 2658, pp. 316–323. Springer, Heidelberg (2003)

    Chapter  Google Scholar 

  26. Murray-Rust, P., Rzepa, H.S., Wright, M.: Development of Chemical Markup Language (CML) as a System for Handling Complex Chemical Content. New J. Chem., 618–634 (2001), http://www.xml-cml.org

  27. Resource Description Framework, http://www.w3.org/RDF/

  28. The Semantic Web, http://www.w3.org/2001/sw/

Download references

Author information

Authors and Affiliations

  1. Department of Chemistry, University of Perugia, via Elce di Sotto, 8, I-06123, Perugia, Italy

    Loriano Storchi, Francesco Tarantelli & Antonio Laganà

  2. Istituto di Scienze e Tecnologie Molecolari, CNR, via Elce di Sotto, 8, I-06123, Perugia, Italy

    Francesco Tarantelli

Authors
  1. Loriano Storchi
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Francesco Tarantelli
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Antonio Laganà
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Department of Computer Science, University of Calgary, 2500 University Drive N.W., T2N 1N4, Calgary, AB, Canada

    Marina Gavrilova

  2. Department of Mathematics and Computer Science, University of Perugia, via Vanvitelli, 1, I-06123, Perugia, Italy

    Osvaldo Gervasi

  3. William Norris Professor, Head of the Computer Science and Engineering Department, University of Minnesota, USA

    Vipin Kumar

  4. OptimaNumerics Ltd., Cathedral House, 23-31 Waring Street, BT1 2DX, Belfast, UK

    C. J. Kenneth Tan

  5. Clayton School of IT, Monash University, 3800, Clayton, Australia

    David Taniar

  6. Department of Chemistry, University of Perugia, Via Elce di Sotto, 8, I-06123, Perugia, Italy

    Antonio Laganá

  7. School of Computing, Soongsil University, Seoul, Korea

    Youngsong Mun

  8. School of Information and Communication Engineering, Sungkyunkwan University, Korea

    Hyunseung Choo

Rights and permissions

Reprints and permissions

Copyright information

© 2006 Springer-Verlag Berlin Heidelberg

About this paper

Cite this paper

Storchi, L., Tarantelli, F., Laganà, A. (2006). Computing Molecular Energy Surfaces on a Grid. In: Gavrilova, M., et al. Computational Science and Its Applications - ICCSA 2006. ICCSA 2006. Lecture Notes in Computer Science, vol 3980. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11751540_71

Download citation

  • DOI: https://doi.org/10.1007/11751540_71

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-34070-6

  • Online ISBN: 978-3-540-34071-3

  • eBook Packages: Computer ScienceComputer Science (R0)

Publish with us

Policies and ethics

Search

Navigation