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Minimization of Lennard-Jones Potential Using Parallel Particle Swarm Optimization Algorithm

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Contemporary Computing (IC3 2010)

Part of the book series: Communications in Computer and Information Science ((CCIS,volume 94))

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Abstract

Minimizing the Lennard-Jones potential, the most studied molecular conformation problem, is an unconstrained global optimization problem. Finding the global minimum of this function is very difficult because of the presence of a large number of local minima, which grows exponentially with molecule size. Attempts have been made to solve this problem using several optimization algorithms. In this paper a newly developed parallel particle swarm optimization (PPSO) algorithm is applied to solve this problem. Computational results for a cluster containing 10 atoms are obtained. The results obtained by PPSO show a significant performance in terms of speed-up without compromising the accuracy when compared to those obtained by sequential PSO. To the best of our knowledge this is the first attempt to solve Lennard-Jones 10 atoms problem using a PPSO.

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Authors and Affiliations

  1. Department of Mathematics, Indian Institute of Technology Roorkee, 247667, Uttarakhand, India

    Kusum Deep & Madhuri Arya

Authors
  1. Kusum Deep
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  2. Madhuri Arya
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Editor information

Editors and Affiliations

  1. Dept. of Computer Sciences, University of Florida, 32611, Gainesville, FL, USA

    Sanjay Ranka

  2. University of Florida, Gainesville, Fl, USA

    Arunava Banerjee

  3. Department of Computer Science and Engineering, Indian Institute of Technology, 110016, New Delhi, INDIA

    Kanad Kishore Biswas

  4. Computer Science, College of Engineering and Science, Louisiana Tech University, LA 71272, Ruston, USA

    Sumeet Dua

  5. University of Florida, Gainesville, FL, USA

    Prabhat Mishra

  6. Department of Computer Science & Engineering, Indian Institute of Technology, 208016, Kanpur, India

    Rajat Moona

  7. National Tsing Hua University, Hsin-Chu, Taiwan, R.O.C.

    Sheung-Hung Poon

  8. Department of Computer Science, The University of Hong Kong, Pokfulam Road, Hong Kong

    Cho-Li Wang

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Deep, K., Arya, M. (2010). Minimization of Lennard-Jones Potential Using Parallel Particle Swarm Optimization Algorithm. In: Ranka, S., et al. Contemporary Computing. IC3 2010. Communications in Computer and Information Science, vol 94. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-14834-7_13

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  • DOI: https://doi.org/10.1007/978-3-642-14834-7_13

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-14833-0

  • Online ISBN: 978-3-642-14834-7

  • eBook Packages: Computer ScienceComputer Science (R0)

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