OPES: On-the-fly Probability Enhanced Sampling Method

@inproceedings{Invernizzi2021OPESOP,
  title={OPES: On-the-fly Probability Enhanced Sampling Method},
  author={Michele Invernizzi},
  year={2021}
}
— Molecular simulations are playing an ever increasing role, finding applications in fields as varied as physics, chemistry, biology and material science. However, many phenomena of interest take place on time scales that are out of reach of standard molecular simulations. This is known as the sampling problem and over the years several enhanced sampling methods have been developed to mitigate this issue. We propose a unified approach that puts on the same footing the two most popular families… 
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TLDR
This work introduces a new variant of the OPES method that focuses on quickly escaping metastable states, at the expense of convergence speed, and shows that it outperforms the popular metadynamics method.