元动力学
路径(计算)
能量(信号处理)
配置空间
采样(信号处理)
空格(标点符号)
统计物理学
点(几何)
职位(财务)
复杂系统
伞式取样
数学
物理
计算机科学
分子动力学
量子力学
几何学
光学
程序设计语言
经济
人工智能
操作系统
探测器
财务
作者
Davide Branduardi,Francesco Luigi Gervasio,Michele Parrinello
摘要
The authors present a new method for searching low free energy paths in complex molecular systems at finite temperature. They introduce two variables that are able to describe the position of a point in configurational space relative to a preassigned path. With the help of these two variables the authors combine features of approaches such as metadynamics or umbrella sampling with those of path based methods. This allows global searches in the space of paths to be performed and a new variational principle for the determination of low free energy paths to be established. Contrary to metadynamics or umbrella sampling the path can be described by an arbitrary large number of variables, still the energy profile along the path can be calculated. The authors exemplify the method numerically by studying the conformational changes of alanine dipeptide.
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