Hone Tyler D, Izvekov Sergei, Voth Gregory A
Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, Salt Lake City, UT 84112-0850, USA.
J Chem Phys. 2005 Feb 1;122(5):54105. doi: 10.1063/1.1836731.
A fast centroid molecular dynamics (CMD) methodology is proposed in which the effective centroid forces are predetermined through a force-matching algorithm applied to a standard path integral molecular dynamics simulation. The resulting method greatly reduces the computational cost of generating centroid trajectories, thus extending the applicability of CMD. The method is applied to the study of liquid para-hydrogen at two state points and liquid ortho-deuterium at one state point. The static and dynamical results are compared to those obtained from full adiabatic CMD simulations and found to be in excellent agreement for all three systems; the transport properties are also compared to experiment and found to have a similar level of agreement.
提出了一种快速质心分子动力学（CMD）方法，其中有效质心力通过应用于标准路径积分分子动力学模拟的力匹配算法预先确定。由此产生的方法大大降低了生成质心轨迹的计算成本，从而扩展了CMD的适用性。该方法应用于研究两个状态点的液态对氢和一个状态点的液态邻氘。将静态和动态结果与从完全绝热CMD模拟获得的结果进行比较，发现对于所有三个系统都有很好的一致性；还将输运性质与实验进行了比较，发现具有相似的一致水平。
