Combining stochastic resetting with Metadynamics to speed-up molecular dynamics simulations

Ofir Blumer, Shlomi Reuveni and Barak Hirshberg ()
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Ofir Blumer: Tel Aviv University
Shlomi Reuveni: Tel Aviv University
Barak Hirshberg: Tel Aviv University

Nature Communications, 2024, vol. 15, issue 1, 1-10

Abstract: Abstract Metadynamics is a powerful method to accelerate molecular dynamics simulations, but its efficiency critically depends on the identification of collective variables that capture the slow modes of the process. Unfortunately, collective variables are usually not known a priori and finding them can be very challenging. We recently presented a collective variables-free approach to enhanced sampling using stochastic resetting. Here, we combine the two methods, showing that it can lead to greater acceleration than either of them separately. We also demonstrate that resetting Metadynamics simulations performed with suboptimal collective variables can lead to speedups comparable with those obtained with optimal collective variables. Therefore, applying stochastic resetting can be an alternative to the challenging task of improving suboptimal collective variables, at almost no additional computational cost. Finally, we propose a method to extract unbiased mean first-passage times from Metadynamics simulations with resetting, resulting in an improved tradeoff between speedup and accuracy. This work enables combining stochastic resetting with other enhanced sampling methods to accelerate a broad range of molecular simulations.

Date: 2024
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DOI: 10.1038/s41467-023-44528-w

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