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Sampling Enhancement and Free Energy Prediction by the Flying Gaussian Method

机译:飞行高斯方法的采样增强和自由能预测

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摘要

We present a novel sampling enhancement and free energy prediction technique based on parallel simulation of the studied system with a shared bias potential. This history-independent bias potential is defined using selected degrees of freedom (collective variables). Each parallel walker of the system bears a single Gaussian shaped bias potential centered in current values of collective variables. Sampling enhancement is achieved by concentration of multiple walkers in certain free energy minimum. The method was successfully demonstrated on selected molecular systems, and presumed advantages over methods based on a history-dependent bias potential are discussed.
机译:我们提出了一种新的采样增强和自由能预测技术,该技术基于具有共享偏置电势的研究系统的并行仿真。使用选定的自由度(集体变量)定义这种与历史无关的偏电势。系统的每个并行助步器都具有一个以高斯形状的偏置电势为中心,该偏置电势以集合变量的当前值为中心。通过将多个助步器集中在一定的自由能最小值中来实现采样增强。该方法已在选定的分子系统上成功证明,并讨论了基于历史依赖偏电势的方法的假定优势。

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