Abstract
This paper describes work-in-progress towards developing grid portal for quantum mechanics (QMWISE) featuring real-time 3D visualization. The goal of QMWISE project is to provide a powerful and convenient system for computational chemistry using grid technologies. In this paper, we propose an environment which enables computational chemists to calculate quantum mechanics problems and explore the result data through interactive real-time 3D visualization.
This work has been supported by KIPA-Information Technology Research Center, University research program by Ministry of Information Communication, Seoul Metropolitan and Brain Korea 21 projects in 2006.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Fox, G.C., Gannon, D.: Computational Grids. IEEE Comput SciEng 3, 74–77 (2001)
Byun, S.-W., Lee, Y.-K., Kwon, Y.-W., Ryu, S.-H., Jeong, C.-S.: Workflow-based grid portal for quantum mechanics. In: Jin, H., Pan, Y., Xiao, N., Sun, J. (eds.) GCC 2004. LNCS, vol. 3252, pp. 625–632. Springer, Heidelberg (2004)
Jankun-Kelly, T.J., Kreylos, O., Shalf, J., Ma, K.-L., Hamann, B., Joy, K.I., Bethel, E.W.: Deploying Web-based Visual Exploration Tools on the Grid. IEEE Computer Graphics and Applications 23(2), 40–50 (2003)
Nishikawa, T., Nagashima, U., Sekiguchi, S.: Design and Implementation of Intelligent Scheduler for Gaussian Portal on Quantum Chemistry Grid. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Gorbachev, Y.E., Dongarra, J., Zomaya, A.Y. (eds.) ICCS 2003. LNCS, vol. 2659, pp. 244–253. Springer, Heidelberg (2003), http://www.gaussian.com/
Baldridge, K.K., Greenberg, J.P.: Management of Web and Associated Grid Technologies for Quantum Chemistry Computation. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Gorbachev, Y.E., Dongarra, J., Zomaya, A.Y. (eds.) ICCS 2003. LNCS, vol. 2660, pp. 111–121. Springer, Heidelberg (2003)
Baldrige, K.K., Greenberg, J.P.: QMView: A computational chemistry three-dimensional visualization tool at the interface between molecules and mankind. J. Mol. Graphics 13, 63–66 (1995)
Baldrige, K.K., Greenberg, J.P.: QMview as a Supramolecular visualization tool in Supramolecular Chemistry. In: Siegel, J. (ed.), pp. 169–177. Kluwer Academic Publishers, Dordrecht (1995)
Baldrige, K.K., Greenberg, J.P., Elbert, S.T., Mock, S., Papadopulos, P.: QMView and GAMESS: integration into the world wide computational grid. In: Proceedings of the 2002 ACM/IEEE conference on Supercomputing, pp. 1–25 (2002)
Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Matsunaga, N., Nguyen, K.A., Su, S., Windus, T.L., Dupuis, M., Montgomery, J.A.: General Atomic and Molecular Electronic Structure System. J. Comput. Chem 14, 1347–1363 (1993), http://www.msg.ameslab.gov/GAMESS/GAMESS.htmlGAMESSprogram
Vormoor, O.: Quick and easy interactive molecular dynamics using Java3D. Computing in Science & Engineering 3(5), 98–104 (2001)
Hohl, D., Idaszak, R., Jones, R.O.: Quantum molecular modeling with simulated anneal-ing-a distributed processing and visualization application. In: Proceedings of the 1990 conference on Supercomputing, pp. 816–825 (1990)
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2006 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Byun, SW., Lee, YK., Jeong, CS. (2006). Interactive Real-Time 3D Visualization of Grid Portal for Quantum Mechanics. 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_25
Download citation
DOI: https://doi.org/10.1007/11751540_25
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)