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Isothermal Molecular Dynamics: A Practical Study

Author

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  • JEAN-LUC FATTEBERT

    (Institut de Physique Théorique, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland)

  • ERNESTO BONOMI

    (Parallel Computing Research. Group, CRS4, Via Nazario Sauro 10, I-09123 Cagliari, Italy)

Abstract

In a molecular dynamics simulation, trapping of the phase space trajectory can occur at low energy for long time intervals. To untrap that evolution and recover the canonical ensemble description, at regular clock hits, all particle velocities are randomly redistributed according to the Maxwell statistics. The organization of this hybrid evolution mixing molecular dynamics and random number generation leads to a fully parallel and synchronous algorithm.An illustration of this approach on the one-dimensional jellium is presented. For large values of the coupling λ for which the evolution at constant energy is trapped, the hybrid method allows to reproduce the exact Boltzmann statistical description. Computer simulations show that the Nosé-Hoover method does not really improve the pure molecular dynamics for the one dimensional jellium.

Suggested Citation

  • Jean-Luc Fattebert & Ernesto Bonomi, 1993. "Isothermal Molecular Dynamics: A Practical Study," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 4(03), pages 539-551.
    • Handle: RePEc:wsi:ijmpcx:v:04:y:1993:i:03:n:s0129183193000549
    DOI: 10.1142/S0129183193000549
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