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题名: Equilibrium sampling by reweighting nonequilibrium simulation trajectories
作者: Yang, C ;  Wan, B ;  Xu, S ;  Wang, YT ;  Zhou, X
刊名: PHYSICAL REVIEW E
出版日期: 2016
卷号: 93, 期号:3, 页码:33309
学科分类: Physics
DOI: http://dx.doi.org/10.1103/PhysRevE.93.033309
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: Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associated nonequilibrium effects can be removed by employing the Jarzynski equality (JE). Here we present such a systematical method, named reweighted nonequilibrium ensemble dynamics (RNED), to efficiently sample equilibrium conformations. The RNED is a combination of the JE and our previous reweighted ensemble dynamics (RED) method. The original JE reproduces equilibrium from lots of nonequilibrium trajectories but requires that the initial distribution of these trajectories is equilibrium. The RED reweights many equilibrium trajectories from an arbitrary initial distribution to get the equilibrium distribution, whereas the RNED has both advantages of the two methods, reproducing equilibrium from lots of nonequilibrium simulation trajectories with an arbitrary initial conformational distribution. We illustrated the application of the RNED in a toy model and in a Lennard-Jones fluid to detect its liquid-solid phase coexistence. The results indicate that the RNED sufficiently extends the application of both the original JE and the RED in equilibrium sampling of complex systems.
类目[WOS]: Physics, Fluids & Plasmas ;  Physics, Mathematical
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATIONS ;  FREE-ENERGY DIFFERENCES ;  MONTE-CARLO ;  JARZYNSKIS EQUALITY ;  TRANSITIONS ;  GLASSES ;  LIQUIDS ;  ERROR ;  FORCE
收录类别: SCI
项目资助者: NSFC [11175250] ;  Open Project from the State Key Laboratory of Theoretical Physics ;  Hundred 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/311006/21728
Appears in Collections:理论物理所2016年知识产出_期刊论文

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Recommended Citation:
Yang, C,Wan, B,Xu, S,et al. Equilibrium sampling by reweighting nonequilibrium simulation trajectories[J]. PHYSICAL REVIEW E,2016,93(3):33309.
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