Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang-Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics
arXiv:1401.6184 · doi:10.1021/ct500077d
Abstract
We show direct formal relationship between the Wang-Landau iteration [PRL 86, 2050 (2001)], metadynamics [PNAS 99, 12562 (2002)] and statistical temperature molecular dynamics [PRL 97, 050601 (2006)], the major Monte Carlo and molecular dynamics work-horses for sampling from a generalized, multicanonical ensemble. We demonstrate that statistical temperature molecular dynamics (which is formally derived from the Wang-Landau method), augmented by the introduction of kernel updates of the statistical temperature, generates dynamics which are indistinguishable from a corresponding metadynamics simulation. We also show that the use of a Gaussian kernel significantly improves the performance of statistical temperature molecular dynamics, highlighting the practical benefits of this improved formal understanding.
References in corpus (8)
- Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
- Metadynamics with adaptive Gaussians
- Design of quasi-symplectic propagators for Langevin dynamics
- Transitions of tethered polymer chains: A simulation study with the bond fluctuation lattice model
- Analysis of the convergence of the 1/t and Wang-Landau algorithms in the calculation of multidimensional integrals
- Monte Carlo Study of Phase Transitions in the Bond-Diluted 3D 4-State Potts Model
- Wang-Landau molecular dynamics technique to search for low-energy conformational space of proteins
- Dynamically Optimized Wang-Landau Sampling with Adaptive Trial Moves and Modification Factors
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