Isothermal-isobaric molecular dynamics using stochastic velocity rescaling
Isothermal-isobaric molecular dynamics using stochastic velocity rescaling
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DOI：
10.1063/1.3073889
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发表时间：
2009-02-21
影响因子：
4.4
通讯作者：
Parrinello, Michele
中科院分区：
文献类型：
--
作者：
Bussi, Giovanni;Zykova-Timan, Tatyana;Parrinello, Michele
提出了一种新的分子动力学算法，用于采样等温-等压系综。在这种方法中，所有粒子的速度和体积自由度都通过适当选择的随机因子进行重新标度。文中详细讨论了积分格式和守恒律推导的技术问题。在Lennard-Jones固体和液体三相点附近考察了该稳压装置的效率，并与确定性的Nose-Hoover方法和随机朗之万法进行了比较。特别是系统地分析了恒温器和恒压器弛豫时间的选择对采样效率的影响。
The authors present a new molecular dynamics algorithm for sampling the isothermal-isobaric ensemble. In this approach the velocities of all particles and volume degrees of freedom are rescaled by a properly chosen random factor. The technical aspects concerning the derivation of the integration scheme and the conservation laws are discussed in detail. The efficiency of the barostat is examined in Lennard-Jones solid and liquid near the triple point and compared to the deterministic Nose-Hoover and the stochastic Langevin methods. In particular, the dependence of the sampling efficiency on the choice of the thermostat and barostat relaxation times is systematically analyzed.