.png){kind=icon}
返回
AN AUTOMATIC ADAPTIVE IMPORTANCE SAMPLING ALGORITHM FOR MOLECULAR DYNAMICS IN REACTION COORDINATES
.png){kind=icon}
PRE
AI
DOI：10.1137/17M1124772.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
In this article, we propose an adaptive importance sampling scheme for dynamical quantities of complex systems, which are metastable. The main idea of this article is to combine metadynamics, an algorithm from molecular dynamics simulation, with Girsanov's theorem, a result from stochastic analysis. With an assimilated version of the metadynamics algorithm we build a bias to reduce the metastability in the dynamical system. To correct the sampling of the modified system we apply a reweighting strategy based on Girsanov's theorem. The proposed algorithm has two advantages compared to a standard estimator of dynamic quantities: first, it is possible to produce estimators with a lower variance, and second, we speed up the generation of a typical sample.
Keyword:
adaptive importance sampling
molecular dynamics
metastability
variance reduction
nonequilibrium sampling
metadynamics
Girsanov
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
2.6
论文数:
5.1K
被引数:
1.8W
机构
引用论文
A taxonomic revision of Mexican and Central American Symplocos (Symplocaceae)墨西哥和中美洲山矾属（Symplocaceae）的分类学修订.png)
Phytotaxa
OAAI
PhytotaxaIF0
OAAI分享收藏Chemical degradation mechanisms of highly efficient blue phosphorescent emitters used for organic light emitting diodes用于有机发光二极管的高效蓝色磷光发光体的化学降解机理
PREAI
分享收藏
查看更多内容