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首页> 外文期刊>The Journal of Chemical Physics >Enhancement of canonical sampling by virtual-state transitions
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Enhancement of canonical sampling by virtual-state transitions

机译：虚拟状态转换增强规范采样

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A novel method was developed to enhance canonical sampling. A system is divided into virtually introduced sub-states, called "virtual states," which does not exist in reality. The configuration sampling is achieved by a standard canonical sampling method, the Metropolis Monte Carlo method, and confined in a virtual state for a while. In contrast, inter-virtual state motions are controlled by transition probabilities, which can be set arbitrarily. A simple recursive equation was introduced to determine the inter-virtual state transition probabilities, by which the sampling is enhanced considerably. We named this method "virtual-system coupled canonical Monte Carlo (VcMC) sampling." A simple method was proposed to reconstruct a canonical distribution function at a certain temperature from the resultant VcMC sampling data. Two systems, a one-dimensional double-well potential and a three-dimensional ligand-receptor binding/unbinding model, were examined. VcMC produced an accurate canonical distribution much more quickly than a conventional canonical Monte Carlo simulation does. (C) 2017 Author(s).
机译：开发了一种新的方法来增强规范抽样。系统分为几乎引入的子状态，称为“虚拟状态”，其实际不存在。通过标准规范采样方法，Metropolis Monte Carlo方法，并且在虚拟状态下实现了配置采样。相反，通过转换概率控制跨虚拟状态运动，可以任意设置。引入了一种简单的递归方程来确定虚拟互通的状态转换概率，通过该互联性转换概率，通过该概率提高采样。我们将此方法命名为“虚拟系统耦合规范蒙特卡罗（VCMC）采样”。提出了一种简单的方法来重建来自所得VCMC采样数据的一定温度的规范分布函数。检查了两种系统，一维双井电位和三维配体接受结合/取消矛盾模型。 VCMC比传统的规范蒙特卡罗模拟产生了准确的规范分布。 （c）2017年作者。

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