Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 112, Issue 35, Pages 11060-11063Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp804014h
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Funding
- DGCyT [FIS2005-01299]
- German DAAD [D/06/49523]
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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.
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