Failure of deterministic and stochastic thermostats to control temperature of molecular systems
Statistical Mechanics
2017-07-03 v4
Abstract
We investigate the ergodicity and "hot solvent/cold solute" problems in molecular dynamics simulations. While the kinetic moments and the stimulated Nos\'e--Hoover methods improve the ergodicity of a harmonic-oscillator system, both methods exhibit the "hot solvent/cold solute" problem in a binary liquid system. These results show that the devices to improve the ergodicity do not resolve the "hot solvent/cold solute" problem.
Keywords
Cite
@article{arxiv.1701.01234,
title = {Failure of deterministic and stochastic thermostats to control temperature of molecular systems},
author = {Hiroshi Watanabe},
journal= {arXiv preprint arXiv:1701.01234},
year = {2017}
}
Comments
3 pages, 2 figures