title: On-the-fly free energy parameterization via temperature accelerated molecular dynamics.
abstract: We discuss a method for parametric calculation of free energy functions in arbitrary collective variables using molecular simulations. The method uses a variant of temperature accelerated molecular dynamics to evolve on-the-fly the parameters of the free energy function to their optimum values by minimization of a cumulative gradient error. We illustrate how the method performs using simple examples and discuss its application in the derivation of effective pairwise potentials for multiscale molecular simulations.
authors.affiliation: Department of Chemical and Biological Engineering, Drexel University, Philadelphia, Pennsylvania 19104, United States.
authors.forename: Cameron F
authors.initials: CF
authors.lastname: Abrams
authors.forename: Eric
authors.initials: E
authors.lastname: Vanden-Eijnden