  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 timescale 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 upon this work and apply the
boxed molecular dynamics algorithm to the energy space of a molecule in
classical trajectory simulations. Through this new BXD in energy (BXDE)
approach we demonstrate that generic rare events (in this case chemical
reactions) may be accelerated by multiple orders of magnitude compared to
unbiased simulations. Furthermore, we show that the ratios of products formed
from the BXDE simulations are similar to those formed in unbiased simulations
at the same temperature.

Chemical Physics