Chemical Physics Letters, Vol.547, 114-119, 2012
On-the-fly free energy parameterization via temperature accelerated molecular dynamics
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. (C) 2012 Elsevier B.V. All rights reserved.