Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 2193 (2009)
By using metadynamics at a temperature To we reconstruct the free energy F-T0(E,s) as a function of the potential energy E and of a geometrical variable s. We show here that from F-T0(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.