Equilibrium free energies from non-equilibrium metadynamics - Condensed Matter > Statistical MechanicsReportar como inadecuado




Equilibrium free energies from non-equilibrium metadynamics - Condensed Matter > Statistical Mechanics - Descarga este documento en PDF. Documentación en PDF para descargar gratis. Disponible también para leer online.

Abstract: In this paper we propose a new formalism to map history-dependentmetadynamics in a Markovian process. We apply this formalism to a modelLangevin dynamics and determine the equilibrium distribution of a collection ofsimulations. We demonstrate that the reconstructed free energy is an unbiasedestimate of the underlying free energy and analytically derive an expressionfor the error. The present results can be applied to other history-dependentstochastic processes such as Wang-Landau sampling.



Autor: Giovanni Bussi, Alessandro Laio, Michele Parrinello

Fuente: https://arxiv.org/







Documentos relacionados