title: Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting.
abstract: We propose an adiabatic reweighting algorithm for computing the free energy along an external parameter from adaptive molecular dynamics simulations. The adaptive bias is estimated using Bayes identity and information from all the sampled configurations. We apply the algorithm to a structural transition in a cluster and to the migration of a crystalline defect along a reaction coordinate. Compared to standard adaptive molecular dynamics, we observe an acceleration of convergence. With the aid of the algorithm, it is also possible to iteratively construct the free energy along the reaction coordinate without having to differentiate the gradient of the reaction coordinate or any biasing potential.
authors.affiliation: CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette, France.
authors.forename: Lingling
authors.initials: L
authors.lastname: Cao
authors.affiliation: Université Paris-Est, CERMICS (ENPC), INRIA, F-77455 Marne-la-Vallée, France.
authors.forename: Gabriel
authors.initials: G
authors.lastname: Stoltz
authors.affiliation: Université Paris-Est, CERMICS (ENPC), INRIA, F-77455 Marne-la-Vallée, France.
authors.forename: Tony
authors.initials: T
authors.lastname: Lelièvre
authors.affiliation: CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette, France.
authors.forename: Mihai-Cosmin
authors.initials: MC
authors.lastname: Marinica
authors.affiliation: CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette, France.
authors.forename: Manuel
authors.initials: M
authors.lastname: Athènes