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. 2024 Jan 4;15:240. doi: 10.1038/s41467-023-44528-w

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© The Author(s) 2024

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 4 — a Two conformers of alanine tetrapeptide. The white, gray, blue, and red balls represent hydrogen, carbon, nitrogen, and oxygen atoms, respectively. b One-dimensional free-energy surface of alanine tetrapeptide along ϕ₃. c Two-dimensional free-energy surface of alanine tetrapeptide along ϕ₃ and ϕ₂. d Two-dimensional free-energy surface of alanine tetrapeptide along ϕ₃ and ψ₃. The stars in panels b-d mark the initial configuration. e Speedup of MetaD simulations, without stochastic resetting (SR) (green) and with optimal (opt.) SR (orange). f Coefficient of variation (COV) of MetaD simulations without SR for different collective variables. Source data are provided as a Source Data file.