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Optimal Replica-Exchange Molecular Simulations in Combination with Evolution Strategies
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2022-07-03 , DOI: 10.1021/acs.jcim.2c00608
Akie Kowaguchi 1 , Katsuhiro Endo 1 , Paul E Brumby 1 , Kentaro Nomura 1 , Kenji Yasuoka 1
Affiliation  

We have incorporated Evolution Strategies into the Replica-Exchange Monte Carlo simulation method to predict the phase behavior of several example fluids. The replica-exchange method allows one system to exchange temperatures with its neighbors to search for the most stable structure relatively efficiently in a single simulation. However, if the temperature intervals of the replicas are not positioned carefully, there is an issue that local exchange does not occur. Our results for a simple Lennard-Jones fluid and the liquid-crystal Yukawa model demonstrate the utility of the approach when compared to conventional methods. When Evolution Strategies were applied to the Replica-Exchange Monte Carlo simulation, the problem of a significant localized decrease in exchange probability near the phase transition was avoided. By obtaining the optimal temperature intervals, the system efficiently traverses a broader parameter space with a small number of replicas. This is equivalent to accelerating molecular simulations with limited computational resources and can be useful when attempting to predict the phase behavior of complex systems.

中文翻译:

结合进化策略的最佳副本交换分子模拟

我们已将进化策略纳入 Replica-Exchange Monte Carlo 模拟方法,以预测几种示例流体的相行为。副本交换方法允许一个系统与其相邻系统交换温度,以在单个模拟中相对有效地搜索最稳定的结构。但是,如果副本的温度间隔没有仔细定位,就会存在不会发生局部交换的问题。我们对简单的 Lennard-Jones 流体和液晶 Yukawa 模型的结果证明了与传统方法相比该方法的实用性。将进化策略应用于 Replica-Exchange Monte Carlo 模拟时,避免了相变附近交换概率局部显着下降的问题。通过获得最佳温度区间,系统可以有效地遍历具有少量副本的更广泛的参数空间。这相当于用有限的计算资源加速分子模拟,并且在尝试预测复杂系统的相行为时非常有用。
更新日期:2022-07-03
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