Volume 110, Issue 7, 15 February 1999
Index of content:
Comment on “Simple reversible molecular dynamics algorithms for Nosé–Hoover chain dynamics” [J. Chem. Phys. 107, 9514 (1997)]110(1999); http://dx.doi.org/10.1063/1.478231View Description Hide Description
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.
Response to “Comment on ‘Simple reversible molecular dynamics algorithms for Nosé–Hoover chain dynamics’ ” [J. Chem. Phys. 110, 3623 (1999)]110(1999); http://dx.doi.org/10.1063/1.478232View Description Hide Description
The purpose of Nosé–Hoover chain (NHC) dynamics at constant is canonical distribution sampling, and this sampling is shown to be insensitive to fluctuations in the conserved quasi-Hamiltonian. For anharmonic potentials, it is also shown that the quasi-Hamiltonian conservation properties of the reversible algorithms developed by Martyna and Tuckerman degrade significantly.