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- W2980968082 abstract "We present a unique derivation of metadynamics. The starting point for the derivation is an on-the-fly reweighting scheme but through an approximation we recover the standard metadynamics and the well-tempered metadynamics in a general form while never appealing to the extended Lagrangian framework. This work leads to a more robust understanding of the error in the computed free energy than what has been obtained previously. Moreover, a formula for the exact free energy is introduced. The formula can be used to post-process any existing well-tempered metadynamics data allowing one, in principle, to obtain an exact free energy regardless the metadynamics parameters." @default.
- W2980968082 created "2019-10-25" @default.
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- W2980968082 date "2011-06-24" @default.
- W2980968082 modified "2023-09-27" @default.
- W2980968082 title "A general derivation of metadynamics: Understanding the fundamental approximation" @default.
- W2980968082 hasPublicationYear "2011" @default.
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