TY - JOUR
T1 - Failure of deterministic and stochastic thermostats to control temperature of molecular systems
AU - Watanabe, Hiroshi
N1 - Funding Information:
This work was supported by JSPS KAKENHI Grant Number 15K05201 and by MEXT as “Exploratory Challenge on Post-K computer” (Frontiers of Basic Science: Challenging the Limits).
Publisher Copyright:
©2017 The Physical Society of Japan.
PY - 2017/7/15
Y1 - 2017/7/15
N2 - We investigate the ergodicity and “hot solvent=cold solute” problems in molecular dynamics simulations. While the kinetic moments and the stimulated Nosé–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.
AB - We investigate the ergodicity and “hot solvent=cold solute” problems in molecular dynamics simulations. While the kinetic moments and the stimulated Nosé–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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U2 - 10.7566/JPSJ.86.075004
DO - 10.7566/JPSJ.86.075004
M3 - Article
AN - SCOPUS:85022049620
SN - 0031-9015
VL - 86
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
IS - 7
M1 - 075004
ER -