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Rare events by constrained molecular dynamics

Journal of Molecular Liquids, ISSN: 0167-7322, Vol: 89, Issue: 1, Page: 1-18
2000
  • 29
    Citations
  • 0
    Usage
  • 21
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    29
    • Citation Indexes
      29
  • Captures
    21

Article Description

We present a computationally efficient molecular dynamics method, based on holonomic constraints, devised to estimate the rate constants of rare activated events of short duration. We assume that the process is described by a reaction coordinate ξ( r ), a well-defined function in configuration space, and we constrain the system at the “bottleneck” region by prescribing the value of ξ( r ). MD trajectories sample phase space according to a biased configurational distribution and averages can be taken form such a new Blue Moon ensemble, with suitable reweighting, to study rare events.

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