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理解随机过程分子动力学中的真实/虚拟动力学
李德彰,陈子飞,张志军,刘剑*
作者单位E-mail
李德彰 北京大学化学与分子工程学院, 北京分子科学国家实验室, 理论与计算化学研究所, 北京 100871  
陈子飞 北京大学化学与分子工程学院, 北京分子科学国家实验室, 理论与计算化学研究所, 北京 100871  
张志军 北京大学化学与分子工程学院, 北京分子科学国家实验室, 理论与计算化学研究所, 北京 100871  
刘剑* 北京大学化学与分子工程学院, 北京分子科学国家实验室, 理论与计算化学研究所, 北京 100871 jianliupku@pku.edu.cn 
摘要:
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DOI:10.1063/1674-0068/30/cjcp1711223
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基金项目:
Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics
De-zhang Li,Zi-fei Chen,Zhi-jun Zhang,Jian Liu*
Abstract:
Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed for the Langevin equation[J. Chem. Phys. 147, 184104 (2017)] in principle exists in other types of stochastic thermostats as well. The recommended "middle" scheme[J. Chem. Phys. 147, 034109 (2017)] of the Andersen thermostat is investigated as an example. As shown by both analytic and numerical results, while the real and virtual dynamics cases approach the same plateau of the characteristic correlation time in the high collision frequency limit, the accuracy and efficiency of sampling are relatively insensitive to the value of the collision frequency in a broad range. After we compare the behaviors of the Andersen thermostat to those of Langevin dynamics, a heuristic schematic representation is proposed for understanding efficient stochastic thermostatting processes with molecular dynamics.
Key words:  Stochastic process  Thermostat  Molecular dynamics  Virtual dynamics  Andersen thermostat  Canonical ensemble