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.
ASJC Scopus subject areas
- Physics and Astronomy(all)