title: Approaching a parameter-free metadynamics.
abstract: We present a unique derivation of metadynamics. 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 of the metadynamics parameters.
authors: Medicinal Chemistry and Molecular Pharmacology, Purdue University, 240 S. Martin Jischke Drive, West Lafayette, Indiana 47907-1971, USA. bmdickso@purdue.edu
authors: Bradley M
authors: BM
authors: Dickson
mesh_terms: D008962:Models, Theoretical; D016011:Normal Distribution