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• W3099675055 abstract "Inspired by thermodynamic integration, we propose a method for the calculation of time-independent free energy profiles from history-dependent biased simulations via Mean Force Integration (MFI). MFI circumvents the need for computing the ensemble average of the bias acting on the system c(t) and can be applied to different variants of metadynamics. Moreover, MFI naturally extends to aggregate information obtained from independent metadynamics simulations, allowing to converge free energy surfaces without the need to sample recrossing events in a single continuous trajectory. We validate MFI against one- and two-dimensional analytical potentials and by computing the conformational free energy landscape of ibuprofen in the bulk of its most common crystal phase." @default.
• W3099675055 created "2020-11-23" @default.
• W3099675055 creator A5048652523 @default.
• W3099675055 creator A5053090845 @default.
• W3099675055 date "2019-10-25" @default.
• W3099675055 modified "2023-09-26" @default.
• W3099675055 title "Time-independent free energies from metadynamics via mean force integration" @default.
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• W3099675055 doi "https://doi.org/10.1063/1.5123498" @default.
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