From Enhanced Sampling to Reaction Profiles

The determination of efficient collective variables is crucial to the success many enhanced sampling methods. As inspired by previous discrimination approaches, we first collect a set data from different metastable basins. are then projected with help neural network into low-dimensional manifold in which basins well-discriminated. This here guaranteed imposing that follows preassigned distribution. thus obtained lead an and often allow reducing number multibasin scenario. We check validity method two-state systems. move multistep chemical processes. In latter case, at variance one single variable suffices, leading not only computational efficiency but also very clear representation reaction free-energy profile.