论文信息 - Comment on “Simple reversible molecular dynamics algorithms for Nosé–Hoover chain dynamics” [J. Chem. Phys. 107, 9514 (1997)]

Comment on “Simple reversible molecular dynamics algorithms for Nosé–Hoover chain dynamics” [J. Chem. Phys. 107, 9514 (1997)]

The leap-frog based integration algorithms for Nose–Hoover chain dynamics recently presented by Jang and Voth [J. Chem. Phys. 107, 9514 (1997)] are shown to give rise to nonsecular growth in the conserved quantity at long times. Therefore, their use in molecular dynamics simulations should be approached with caution.

M. Tuckerman | G. Martyna

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