ITP OpenIR  > 理论物理所SCI论文
Jarzynski matrix equality: Calculating the free-energy difference by nonequilibrium simulations with an arbitrary initial distribution
Wan, B; Yang, C; Wang, YT; Zhou, X; Zhou, X (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China.
2016
发表期刊PHYSICAL REVIEW E
卷号93期号:4页码:43312
文章类型Article
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.
学科领域Physics
资助者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 ; 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
DOIhttp://dx.doi.org/10.1103/PhysRevE.93.043312
关键词[WOS]MOLECULAR-DYNAMICS SIMULATIONS ; EQUILIBRIUM ; ERROR ; CRYSTALLIZATION ; LIQUIDS ; SYSTEMS ; DRIVEN ; FORCE ; RATES
收录类别SCI
语种英语
资助者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 ; 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
WOS类目Physics, Fluids & Plasmas ; Physics, Mathematical
引用统计
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/21691
专题理论物理所SCI论文
通讯作者Zhou, X (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China.
推荐引用方式
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.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
Jarzynski matrix equ(562KB) 开放获取--请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Wan, B]的文章
[Yang, C]的文章
[Wang, YT]的文章
百度学术
百度学术中相似的文章
[Wan, B]的文章
[Yang, C]的文章
[Wang, YT]的文章
必应学术
必应学术中相似的文章
[Wan, B]的文章
[Yang, C]的文章
[Wang, YT]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。