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.
- Publication:
-
Physical Review E
- Pub Date:
- September 2011
- DOI:
- 10.1103/PhysRevE.84.037701
- arXiv:
- arXiv:1106.4994
- Bibcode:
- 2011PhRvE..84c7701D
- Keywords:
-
- 05.10.Ln;
- 02.70.Ns;
- 05.70.Ln;
- 87.15.H-;
- Monte Carlo methods;
- Molecular dynamics and particle methods;
- Nonequilibrium and irreversible thermodynamics;
- Dynamics of biomolecules;
- Condensed Matter - Statistical Mechanics
- E-Print:
- 4 pages, 1 figure