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تسجيل مستخدم جديدFailure of deterministic and stochastic thermostats to control temperature of molecular systems
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Hiroshi Watanabe
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We investigate the ergodicity and hot solvent/cold solute problems in molecular dynamics simulations. While the kinetic moments and the stimulated Nose--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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