Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space.

  title={Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space.},
  author={Robin J. Shannon and Silvia Amabilino and Michael B. O'Connor and Dmitrii V Shalishilin and David R. Glowacki},
  journal={Journal of chemical theory and computation},
  volume={14 9},
The problem of observing rare events is pervasive among the molecular dynamics community and an array of different types of methods are commonly used to accelerate these long time scale processes. Typically, rare event acceleration methods require an a priori specification of the event to be accelerated. In recent work, we have demonstrated the application of boxed molecular dynamics to energy space, as a way to accelerate rare events in the stochastic chemical master equation. Here we build… 

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