学術雑誌論文

学術雑誌論文

text

The Journal of Chemical Physics. 2010, 132, p. 127101

Comment on “Preserving the Boltzmann ensemble in replica-exchange molecular dynamics” [J. Chem. Phys.129, 164112 (2008)]

Fukuda, Ikuo

AIP Publishing

英語

text

2010

The following article appeared in J. Chem. Phys. 132, 127101 (2010) and may be found at http://scitation.aip.org/content/aip/journal/jcp/132/12/10.1063/1.3299429

A brief discussion of the ergodic description of constant temperature molecular dynamics (MD) is provided; the discussion is based on the analysis of criticisms raised in a recent paper [B. Cooke and S. C. Schmidler, J. Chem. Phys.129, 164112 (2008)]. In the paper, the following criticisms relating to the basic concepts of constant temperature MD are made in mathematical manners: (I) the Nosé–Hoover (NH) equation is not measure-preserving; (II) NH system and NH chain system are not ergodic under the Boltzmann measure; and (III) the Nosé Hamiltonian system as well as the Nosé–Poincaré Hamiltonian system is not ergodic. In this comment, I show the necessity for the reconsideration of these criticisms. The NH equation is measure-preserving, where the measure carries the Boltzmann–Gibbs density; this fact provides the compatibility between MD equation and the Boltzmann–Gibbs distribution. The arguments advanced in support of the above criticisms are unsound; ergodicities of those systems are still not theoretically judged. I discuss exact ergodic-theoretical expressions appropriate for constant temperature MD, and explain the reason behind the incorrect recognitions.

Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

52402

Comment on “Preserving the Boltzmann ensemble in replica-exchange molecular dynamics” [J. Chem. Phys.129, 164112 (2008)]

Fukuda, Ikuo

AIP Publishing

英語

2010

The Journal of Chemical Physics

132

127101

https://hdl.handle.net/11094/52402