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A multiple replica approach to simulate reactive trajectories

机译:模拟反应轨迹的多副本方法

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摘要

A method to generate reactive trajectories, namely equilibrium trajectories leaving a metastable state and ending in another one is proposed. The algorithm is based on simulating in parallel many copies of the system, and selecting the replicas which have reached the highest values along a chosen one-dimensional reaction coordinate. This reaction coordinate does not need to precisely describe all the metastabilities of the system for the method to give reliable results. An extension of the algorithm to compute transition times from one metastable state to another one is also presented. We demonstrate the interest of the method on two simple cases: A one-dimensional two-well potential and a two-dimensional potential exhibiting two channels to pass from one metastable state to another one.
机译:提出了一种产生反应性轨迹的方法,即留下亚稳态的平衡轨迹并终止于另一个状态的平衡轨迹。该算法基于并行模拟系统的多个副本,并选择沿着选定的一维反应坐标达到最高值的副本。该反应坐标不需要精确描述系统的所有亚稳态,该方法即可给出可靠的结果。还介绍了该算法的一种扩展,用于计算从一种亚稳态到另一种稳态的过渡时间。我们在两种简单情况下证明了该方法的重要性:一维两阱势和二维势表现出从一个亚稳态到另一种的两个通道。

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