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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. 3 — a The modified Faradjian-Elber potential. The star marks the initial position. The dotted and dashed lines mark y = 0 and 25 Å, respectively. b The integrated projection of the potential on the x-axis (blue), and cross sections of the potential at y = 0 and 25 Å (dotted and dashed black lines, respectively). The star marks the initial x-axis value. c Speedups obtained for a bias deposition rate of 10⁴ ns⁻¹ using suboptimal, rotated collective variables (CVs), in Metadynamics (MetaD) simulations with no stochastic resetting (SR) (green squares) and with optimal (opt.) SR (orange triangles). The angle between the CV and the x-axis serves as a measure for the deviation from the optimal CV and is denoted by θ. Source data are provided as a Source Data file.