title: Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang-Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics.
abstract: We show a direct formal relationship between the Wang-Landau iteration [PRL 86, 2050 (2001)], metadynamics [PNAS 99, 12562 (2002)], and statistical temperature molecular dynamics (STMD) [PRL 97, 050601 (2006)] that are the major work-horses for sampling from generalized ensembles. We demonstrate that STMD, itself derived from the Wang-Landau method, can be made indistinguishable from metadynamics. We also show that Gaussian kernels significantly improve the performance of STMD, highlighting the practical benefits of this improved formal understanding.
authors.affiliation: Theoretical Division T-1, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
authors.forename: Christoph
authors.initials: C
authors.lastname: Junghans
authors.affiliation: Theoretical Division T-1, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
authors.forename: Danny
authors.initials: D
authors.lastname: Perez
authors.affiliation: Theoretical Division T-1, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
authors.forename: Thomas
authors.initials: T
authors.lastname: Vogel