加强罕见事件的采样

Melchionna
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引用次数: 18

摘要

我们提出了一种通过沿优先方向投射部分随机热噪声来增强给定反应坐标采样的方法。该方法有望研究粗糙的能量景观和高度激活的障碍,这些障碍可以通过增加尝试频率来克服。此外,它允许我们重新调整给定的反应坐标,而不影响系统的构型特性。该方法的一个主要优点是其简单的解析推导和数值实现。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Enhanced sampling of rare events

We present a method to enhance sampling of a given reaction coordinate by projecting part of the random thermal noise along a preferential direction. The approach is promising to study rough energy landscapes and highly activated barriers that can be overcome by increasing the attempt frequency. Furthermore it allows us to rescale a given reaction coordinate without biasing the configurational properties of the system. A major advantage of the method is its simplicity in the analytical derivation and numerical implementation.

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