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.
- Received 24 June 2011
DOI:https://doi.org/10.1103/PhysRevE.84.037701
©2011 American Physical Society