SKM 2023 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 12: Modeling and Simulation of Soft Matter II
CPP 12.9: Vortrag
Montag, 27. März 2023, 17:30–17:45, MER 02
Data reweighting in metadynamics simulations — Timo Schäfer1 and •Giovanni Settanni1,2 — 1Department of Physics, Johannes-Gutenberg University Mainz, Germany — 2Faculty of Physics and Astronomy, Ruhr University Bochum, Germany
The data collected along a metadynamics simulation can be used to recover information about the underlying unbiased system by means of a reweighting procedure. We analyze the behavior of several reweighting techniques in terms of the quality of the reconstruction of the underlying unbiased free energy landscape in the early stages of the simulation and propose a simple reweighting scheme that we relate to the other techniques. We show[1] that the free energy landscape reconstructed from reweighted data can be more accurate than the negative bias potential depending on the reweighting technique, the stage of the simulation, and the adoption of well-tempered or standard metadynamics. While none of the tested reweighting techniques from the literature provides the most accurate results in all the analyzed situations, the one proposed here, in addition to helping simplifying the reweighting procedure, converges quickly and precisely to the underlying free energy surface in all the considered cases, thus allowing for an efficient use of limited simulation data.
[1]Schäfer TM, Settanni G. J Chem Theory Comput. 2020 Apr 14;16(4):2042-2052. doi: 10.1021/acs.jctc.9b0086