Facile implementation of integrated tempering sampling method to enhance   the sampling over a broad range of temperatures

doi:10.1016/j.chemphys.2012.12.043

CORC > 北京大学 > 化学与分子工程学院

	Facile implementation of integrated tempering sampling method to enhance the sampling over a broad range of temperatures
	Zhao, Peng ; Yang, Li Jiang ; Gao, Yi Qin ; Lu, Zhong-Yuan
刊名	化学物理学杂志
	2013
关键词	Enhanced sampling Molecular simulation MOLECULAR-DYNAMICS SIMULATIONS MONTE-CARLO FREE-ENERGY GLASS-TRANSITION ENSEMBLE ALGORITHMS DISTRIBUTIONS EFFICIENT STATE
DOI	10.1016/j.chemphys.2012.12.043
英文摘要	Integrated tempering sampling (ITS) method is an approach to enhance the sampling over a broad range of energies and temperatures in computer simulations. In this paper, a new version of integrated tempering sampling method is proposed. In the new approach presented here, we obtain parameters such as the set of temperatures and the corresponding weighting factors from canonical average of potential energies. These parameters can be easily obtained without estimating partition functions. We apply this new approach to study the Lennard-Jones fluid, the ALA-PRO peptide and the single polymer chain systems to validate and benchmark the method. (C) 2013 Elsevier B.V. All rights reserved.; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); 3; ARTICLE; 98-105; 415
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/225018]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Zhao, Peng,Yang, Li Jiang,Gao, Yi Qin,et al. Facile implementation of integrated tempering sampling method to enhance the sampling over a broad range of temperatures[J]. 化学物理学杂志,2013.
APA	Zhao, Peng,Yang, Li Jiang,Gao, Yi Qin,&Lu, Zhong-Yuan.(2013).Facile implementation of integrated tempering sampling method to enhance the sampling over a broad range of temperatures.化学物理学杂志.
MLA	Zhao, Peng,et al."Facile implementation of integrated tempering sampling method to enhance the sampling over a broad range of temperatures".化学物理学杂志 (2013).