English

Approaching a parameter-free metadynamics

Statistical Mechanics 2011-11-10 v5

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.

Keywords

Cite

@article{arxiv.1106.4994,
  title  = {Approaching a parameter-free metadynamics},
  author = {Bradley M. Dickson},
  journal= {arXiv preprint arXiv:1106.4994},
  year   = {2011}
}

Comments

4 pages, 1 figure

R2 v1 2026-06-21T18:27:17.240Z