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• W2272202511 abstract "We present a new method of conducting fully flexible-cell molecular dynamics simulation in isothermal-isobaric ensemble based on Langevin equations of motion. The stochastic coupling to all particle and cell degrees of freedoms is introduced in a correct way, in the sense that the stationary configurational distribution is proved to be consistent with that of the isothermal-isobaric ensemble. In order to apply the proposed method in computer simulations, a second order symmetric numerical integration scheme is developed by Trotter’s splitting of the single-step propagator. Moreover, a practical guide of choosing working parameters is suggested for user specified thermo- and baro-coupling time scales. The method and software implementation are carefully validated by a numerical example." @default.
• W2272202511 created "2016-06-24" @default.
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• W2272202511 date "2016-03-28" @default.
• W2272202511 modified "2023-10-16" @default.
• W2272202511 title "Sampling the isothermal-isobaric ensemble by Langevin dynamics" @default.
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• W2272202511 doi "https://doi.org/10.1063/1.4944909" @default.
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