title: Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate.
abstract: By using metadynamics at a temperature T0 we reconstruct the free energy FT0(E,s) as a function of the potential energy E and of a geometrical variable s. We show here that from FT0(E,s) one can estimate the free energy also at a different temperature. This allows tracing the entropy and characterizing the properties of molecular systems at all temperatures by a single simulation. We validate this approach on the water dimer dissociation.
authors.affiliation: Département de Chimie Moléculaire, Chimie Théorique, UMR-5250, ICMG FR-2607, CNRS, Université Joseph Fourier Grenoble I, DU BP 53 38041 Grenoble Cedex 09 France, SISSA, ISAS, Via Beirut 2-4, I-34014 Trieste, Italy, and Institut Universitaire de France, France.
authors.forename: Carine
authors.initials: C
authors.lastname: Michel
authors.affiliation: Département de Chimie Moléculaire, Chimie Théorique, UMR-5250, ICMG FR-2607, CNRS, Université Joseph Fourier Grenoble I, DU BP 53 38041 Grenoble Cedex 09 France, SISSA, ISAS, Via Beirut 2-4, I-34014 Trieste, Italy, and Institut Universitaire de France, France.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Laio
authors.affiliation: Département de Chimie Moléculaire, Chimie Théorique, UMR-5250, ICMG FR-2607, CNRS, Université Joseph Fourier Grenoble I, DU BP 53 38041 Grenoble Cedex 09 France, SISSA, ISAS, Via Beirut 2-4, I-34014 Trieste, Italy, and Institut Universitaire de France, France.
authors.forename: Anne
authors.initials: A
authors.lastname: Milet