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

Abstract

The leap-frog based integration algorithms for Nosé–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.