Kinetic reconstruction of the free-energy landscape.
We present a new general method to trace back a lot of valuable information from direct simulations and experiments of activated processes. In particular, it allows the reconstruction of the free-energy landscape for an arbitrary reaction coordinate directly from the out-of-equilibrium dynamics of the process. We demonstrate the power of this concept by its application to a molecular dynamics simulation of nucleation of a Lennard-Jones vapor. The same method can be also applied to Brownian dynamics and stochastic simulations.
Wedekind
Jan
J
Departament de Física Fonamental, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain.
Reguera
David
D