Automatic, optimized interface placement in forward flux sampling simulations

Kai Kratzer*, Axel Arnold, Rosalind J. Allen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Forward flux sampling (FFS) provides a convenient and efficient way to simulate rare events in equilibrium or non-equilibrium systems. FFS ratchets the system from an initial state to a final state via a series of interfaces in phase space. The efficiency of FFS depends sensitively on the positions of the interfaces. We present two alternative methods for placing interfaces automatically and adaptively in their optimal locations, on-the-fly as an FFS simulation progresses, without prior knowledge or user intervention. These methods allow the FFS simulation to advance efficiently through bottlenecks in phase space by placing more interfaces where the probability of advancement is lower. The methods are demonstrated both for a single-particle test problem and for the crystallization of Yukawa particles. By removing the need for manual interface placement, our methods both facilitate the setting up of FFS simulations and improve their performance, especially for rare events which involve complex trajectories through phase space, with many bottlenecks. (C) 2013 AIP Publishing LLC.

Original languageEnglish
Article number164112
Number of pages11
JournalThe Journal of Chemical Physics
Volume138
Issue number16
DOIs
Publication statusPublished - 28 Apr 2013

Keywords

  • MINIMUM ENERGY PATHS
  • ELASTIC BAND METHOD
  • RATE CONSTANTS
  • SADDLE-POINTS
  • TRANSITION
  • EQUILIBRIUM
  • DYNAMICS
  • LIQUIDS
  • SYSTEMS

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