Knowledge Management System of Institute of Theoretical Physics, CAS
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 Publication | PHYSICAL REVIEW E |
Language | 英语 |
Abstract | 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. |
2016 | |
Volume | 93Issue:4Pages:43312 |
Subject Area | Physics |
DOI | http://dx.doi.org/10.1103/PhysRevE.93.043312 |
Indexed By | SCI |
Funding Organization | NSFC [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 |
Citation statistics | |
Document Type | 期刊论文 |
Identifier | http://ir.itp.ac.cn/handle/311006/21691 |
Collection | SCI期刊论文 |
Corresponding Author | Zhou, 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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