Dimer Metadynamics

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• 作者：Marco NavaFerruccio Palazzesi ; Claudio Perego ; Michele Parrinello
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2017
• 出版时间：February 14, 2017
• 年：2017
• 卷：13
• 期：2
• 页码：425-430
• 全文大小：371K
• ISSN：1549-9626

文摘

Sampling complex potential energies is one of the most pressing challenges of contemporary computational science. Inspired by recent efforts that use quantum effects and discretized Feynman’s path integrals to overcome large barriers we propose a replica exchange method that we expect to be effective at least for systems of up to 150 atoms roughly. In each replica two copies of the same system with halved potential strengths interact via inelastic springs. The strength of the spring is varied in the different replicas so as to bridge the gap between the infinitely strong spring, that corresponds to the Boltzmann replica, and the less tight ones. We enhance the spring length fluctuations using Metadynamics. We test the method on simple yet challenging problems.