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.
2009
5
9
2193
2196
Michel, C.; Laio, A.; Milet, A.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16238
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