ITP OpenIR  > 理论物理所科研产出  > SCI论文
Yang, C; Wan, B; Xu, S; Wang, YT; Zhou, X; Zhou, X (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China.
Equilibrium sampling by reweighting nonequilibrium simulation trajectories
Source PublicationPHYSICAL REVIEW E
Language英语
AbstractBased 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.
2016
Volume93Issue:3Pages:33309
Subject AreaPhysics
DOIhttp://dx.doi.org/10.1103/PhysRevE.93.033309
Indexed BySCI
Funding OrganizationNSFC [11175250] ; NSFC [11175250] ; NSFC [11175250] ; NSFC [11175250] ; Open Project from the State Key Laboratory of Theoretical Physics ; Open Project from the State Key Laboratory of Theoretical Physics ; Open Project from the State Key Laboratory of Theoretical Physics ; Open Project from the State Key Laboratory of Theoretical Physics ; Hundred Talent Program of the Chinese Academy of Sciences ; Hundred Talent Program of the Chinese Academy of Sciences ; Hundred Talent Program of the Chinese Academy of Sciences ; Hundred Talent Program of the Chinese Academy of Sciences
Citation statistics
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/21728
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
Yang, C,Wan, B,Xu, S,et al. Equilibrium sampling by reweighting nonequilibrium simulation trajectories[J]. PHYSICAL REVIEW E,2016,93(3):33309.
APA Yang, C,Wan, B,Xu, S,Wang, YT,Zhou, X,&Zhou, X .(2016).Equilibrium sampling by reweighting nonequilibrium simulation trajectories.PHYSICAL REVIEW E,93(3),33309.
MLA Yang, C,et al."Equilibrium sampling by reweighting nonequilibrium simulation trajectories".PHYSICAL REVIEW E 93.3(2016):33309.
Files in This Item:
File Name/Size DocType Version Access License
Equilibrium sampling(663KB) 开放获取--Application Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Yang, C]'s Articles
[Wan, B]'s Articles
[Xu, S]'s Articles
Baidu academic
Similar articles in Baidu academic
[Yang, C]'s Articles
[Wan, B]'s Articles
[Xu, S]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Yang, C]'s Articles
[Wan, B]'s Articles
[Xu, S]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.