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The problem of observing rare events is pervasive among the moleculardynamics community and an array of different types of methods are commonly usedto accelerate these long timescale processes. Typically, rare eventacceleration methods require an a priori specification of the event to beaccelerated. In recent work, we have demonstrated the application of boxedmolecular dynamics to energy space, as a way to accelerate rare events in thestochastic chemical master equation. Here we build upon this work and apply theboxed molecular dynamics algorithm to the energy space of a molecule inclassical trajectory simulations. Through this new BXD in energy (BXDE)approach we demonstrate that generic rare events (in this case chemicalreactions) may be accelerated by multiple orders of magnitude compared tounbiased simulations. Furthermore, we show that the ratios of products formedfrom the BXDE simulations are similar to those formed in unbiased simulationsat the same temperature.

Adaptively accelerating reactive molecular dynamics using boxed molecular dynamics in energy space