| Literature DB >> 18693697 |
Abstract
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.Year: 2008 PMID: 18693697 DOI: 10.1021/jp804014h
Source DB: PubMed Journal: J Phys Chem B ISSN: 1520-5207 Impact factor: 2.991