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Wan, B; Yang, C; Wang, YT; Zhou, X; Zhou, X (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China.
Jarzynski matrix equality: Calculating the free-energy difference by nonequilibrium simulations with an arbitrary initial distribution
Source PublicationPHYSICAL REVIEW E
Language英语
AbstractThe 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.
2016
Volume93Issue:4Pages:43312
Subject AreaPhysics
DOIhttp://dx.doi.org/10.1103/PhysRevE.93.043312
Indexed BySCI
Funding OrganizationNSFC [11347614, 11121403] ; NSFC [11347614, 11121403] ; NSFC [11347614, 11121403] ; NSFC [11347614, 11121403] ; Open Project from State Key Laboratory of Theoretical Physics ; Open Project from State Key Laboratory of Theoretical Physics ; Open Project from State Key Laboratory of Theoretical Physics ; Open Project from State Key Laboratory of Theoretical Physics ; Talent Program of the Chinese Academy of Sciences ; Talent Program of the Chinese Academy of Sciences ; Talent Program of the Chinese Academy of Sciences ; Talent Program of the Chinese Academy of Sciences
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Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/21691
Collection理论物理所科研产出_SCI论文
Corresponding AuthorZhou, X (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China.
Recommended Citation
GB/T 7714
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.
APA Wan, B,Yang, C,Wang, YT,Zhou, X,&Zhou, X .(2016).Jarzynski matrix equality: Calculating the free-energy difference by nonequilibrium simulations with an arbitrary initial distribution.PHYSICAL REVIEW E,93(4),43312.
MLA Wan, B,et al."Jarzynski matrix equality: Calculating the free-energy difference by nonequilibrium simulations with an arbitrary initial distribution".PHYSICAL REVIEW E 93.4(2016):43312.
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