HOW IS SYMPLECTIC INTEGRATOR APPLICABLE TO MOLECULAR DYNAMICS?

Tsuneyasu Okabe (), Hiroaki Yamada () and Masaki Goda ()
Additional contact information
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

International Journal of Modern Physics C (IJMPC), 1996, vol. 07, issue 05, 613-633

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.

Keywords: Symplectic Integrator; Molecular Dynamics; Simulation (search for similar items in EconPapers)
Date: 1996
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0129183196000521
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:07:y:1996:i:05:n:s0129183196000521

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0129183196000521

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().