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arXiv · 1701.01234

Failure of deterministic and stochastic thermostats to control temperature of molecular systems

Hiroshi Watanabe
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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.

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Hiroshi Watanabe. 2017-01-05. Failure of deterministic and stochastic thermostats to control temperature of molecular systems. https://doi.org/10.7566/jpsj.86.075004

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