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题名: Jarzynski matrix equality: Calculating the free-energy difference by nonequilibrium simulations with an arbitrary initial distribution
作者: Wan, B ;  Yang, C ;  Wang, YT ;  Zhou, X
刊名: PHYSICAL REVIEW E
出版日期: 2016
卷号: 93, 期号:4, 页码:43312
学科分类: Physics
DOI: http://dx.doi.org/10.1103/PhysRevE.93.043312
通讯作者: Zhou, X (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China.
文章类型: Article
英文摘要: The Jarzynski equality (JE) method, which relates the work of a nonequilibrium process to the free-energy difference between its initial and final states, provides an efficient way to calculate free energies of thermodynamic systems in simulations or experiments. However, more extensive applications of the JE are hindered by the requirement that the initial state must be in equilibrium. In this work we extend the JE method to be the Jarzynski matrix equality (JME) method, which relates the work of trajectories connecting metastable conformational regions to their local free energies, and thus we can estimate the free energy from the nonequilibrium trajectories starting from an almost arbitrary initial distribution. We then apply the JME to toy models, Lennard-Jones fluids, and polymer chain models, demonstrating its efficiency in free-energy calculations with satisfactory accuracy. The JME extends the applicability of the nonequilibrium methods to complex systems whose initial equilibrium states are difficult to reach.
类目[WOS]: Physics, Fluids & Plasmas ;  Physics, Mathematical
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATIONS ;  EQUILIBRIUM ;  ERROR ;  CRYSTALLIZATION ;  LIQUIDS ;  SYSTEMS ;  DRIVEN ;  FORCE ;  RATES
收录类别: SCI
项目资助者: NSFC [11347614, 11121403] ;  Open Project from State Key Laboratory of Theoretical Physics ;  Talent Program of the Chinese Academy of Sciences
语种: 英语
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/21691
Appears in Collections:理论物理所2016年知识产出_期刊论文

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Recommended Citation:
Wan, B,Yang, C,Wang, YT,et al. Jarzynski matrix equality: Calculating the free-energy difference by nonequilibrium simulations with an arbitrary initial distribution[J]. PHYSICAL REVIEW E,2016,93(4):43312.
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