Avoiding traps in trajectory space: Metadynamics enhanced transition path sampling

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• 作者：E.E. Borrero ; C. Dellago
• 刊名：The European Physical Journal - Special Topics
• 出版年：2016
• 出版时间：October 2016
• 年：2016
• 卷：225
• 期：8-9
• 页码：1609-1620
• 全文大小：1,282 KB
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics
  Condensed Matter
  Materials Science
  Atoms, Molecules, Clusters and Plasmas
  Electromagnetism, Optics and Lasers
  Measurement Science and Instrumentation
  Mechanics, Fluids and Thermodynamics
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1951-6401
• 卷排序：225

文摘

We propose a transition path sampling (TPS) scheme designed to enhance sampling in systems with multiple reaction channels. In this method, based on a combination of the metadynamics algorithm with the TPS shooting move, a history dependent bias drives the simulation towards unexplored reaction channels. The bias, constructed as a superposition of repulsive Gaussian potentials deposited on the trajectories harvested in the course of the simulation, acts only during the initial stage of the trajectory generation, but leaves the dynamics along the trajectories unaffected such that the sampled pathways are true dynamical trajectories. Simulations carried out for two test systems indicate that the new approach effortlessly switches between distinct reaction channels even if they are separated by high barriers in trajectory space.