| 理解随机过程分子动力学中的真实/虚拟动力学 |
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| 引用本文： | 李德彰,陈子飞,张志军,刘剑.理解随机过程分子动力学中的真实/虚拟动力学[J].化学物理学报,2017,30(6):735-760. |
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| 作者姓名： | 李德彰 陈子飞 张志军 刘剑 |
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| 作者单位： | 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,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,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,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 |
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| 摘 要： |
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| 收稿时间： | 2017/11/18 0:00:00 |
| 修稿时间： | 2017/12/15 0:00:00 |
Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics |
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| De-zhang Li,Zi-fei Chen,Zhi-jun Zhang and Jian Liu.Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics[J].Chinese Journal of Chemical Physics,2017,30(6):735-760. |
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| Authors: | De-zhang Li Zi-fei Chen Zhi-jun Zhang and Jian Liu |
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| Institution: | Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China,Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China,Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China and Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China |
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| 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 equationJ. Chem. Phys. 147, 184104 (2017)] in principle exists in other types of stochastic thermostats as well. The recommended "middle" schemeJ. 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. |
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| Keywords: | Stochastic process Thermostat Molecular dynamics Virtual dynamics Andersen thermostat Canonical ensemble |
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