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How Is Symplectic Integrator Applicable To Molecular Dynamics?

Author

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  • TSUNEYASU OKABE

    (Graduate School of Science and Technology, Niigata University, Ikarashi 2-Nocho 8050, Niigata 950-21, Japan)

  • HIROAKI YAMADA

    (Graduate School of Science and Technology, Niigata University, Ikarashi 2-Nocho 8050, Niigata 950-21, Japan)

  • MASAKI GODA

    (Graduate School of Science and Technology, Niigata University, Ikarashi 2-Nocho 8050, Niigata 950-21, Japan)

Abstract

We systematically investigate how symplectic integrator schemes are effective when applied to molecular dynamics method. The performances are estimated from a point of view of the total energy conservation by investigating molecular dynamics of one-component Lennard–Jones system in constant volume and constant temperature and pressure. It is shown that numerical simulations by the symplectic integrator scheme are better than those by classical schemes for a long-time simulation even in the case of large step size. The performances of various orders of symplectic integrator are evaluated.

Suggested Citation

  • Tsuneyasu Okabe & Hiroaki Yamada & Masaki Goda, 1996. "How Is Symplectic Integrator Applicable To Molecular Dynamics?," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 7(05), pages 613-633.
    • Handle: RePEc:wsi:ijmpcx:v:07:y:1996:i:05:n:s0129183196000521
    DOI: 10.1142/S0129183196000521
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