Comparison between Mean Forces and Swarms-of-Trajectories String Methods

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• 作者：Luca Maragliano ; Beno?t Roux ; Eric Vanden-Eijnden
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2014
• 出版时间：February 11, 2014
• 年：2014
• 卷：10
• 期：2
• 页码：524-533
• 全文大小：574K
• ISSN：1549-9626

文摘

The original formulation of the string method in collective variable space is compared with a recent variant called string method with swarms-of-trajectories. The assumptions made in the original method are revisited and the significance of the minimum free energy path (MFEP) is discussed in the context of reactive events. These assumptions are compared to those made in the string method with swarms-of-trajectories, and shown to be equivalent in a certain regime: in particular an expression for the path identified by the swarms-of-trajectories method is given and shown to be closely related to the MFEP. Finally, the algorithmic aspects of both methods are compared.