Sampling the isothermal-isobaric ensemble by Langevin dynamics
Abstract
We present a new method of conducting 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 in 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.
Cite
@article{arxiv.1601.01044,
title = {Sampling the isothermal-isobaric ensemble by Langevin dynamics},
author = {Xingyu Gao and Jun Fang and Han Wang},
journal= {arXiv preprint arXiv:1601.01044},
year = {2016}
}