Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics
文献类型：期刊论文
| 作者 | Li, De-zhang; Chen, Zi-fei; Zhang, Zhi-jun; Liu, Jian |
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2017-12-01 |
| 卷号 | 30期号:6页码:735-760 |
| 关键词 | Stochastic Process Thermostat Molecular Dynamics Virtual Dynamics Andersen Thermostat Canonical Ensemble |
| ISSN号 | 1674-0068 |
| DOI | 10.1063/1674-0068/30/cjcp1711223 |
| 英文摘要 | 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000423287900019 |
| 出版者 | CHINESE PHYSICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/45493]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Liu, Jian |
| 作者单位 | Peking Univ, Beijing Natl Lab Mol Sci, Inst Theoret & Computat Chem, Coll Chem & Mol Engn, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, De-zhang,Chen, Zi-fei,Zhang, Zhi-jun,et al. Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2017,30(6):735-760. |
| APA | Li, De-zhang,Chen, Zi-fei,Zhang, Zhi-jun,&Liu, Jian.(2017).Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics.CHINESE JOURNAL OF CHEMICAL PHYSICS,30(6),735-760. |
| MLA | Li, De-zhang,et al."Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics".CHINESE JOURNAL OF CHEMICAL PHYSICS 30.6(2017):735-760. |
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来源：化学研究所
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