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.
Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate / Michel, C.; Laio, A.; Milet, A.. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 5:9(2009), pp. 2193-2196. [10.1021/ct900177h]
Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate
Laio, A.;
2009-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
