Equilibrium free energies from nonequilibrium metadynamics.
作者： Giovanni Bussi , Alessandro Laio , Michele Parrinello
DOI: 10.1103/PHYSREVLETT.96.090601
关键词:
摘要: In this Letter we propose a new formalism to map history-dependent metadynamics in Markovian process. We apply model Langevin dynamics and determine the equilibrium distribution of collection simulations. demonstrate that reconstructed free energy is an unbiased estimate underlying analytically derive expression for error. The present results can be applied other stochastic processes, such as Wang-Landau sampling.
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