Guido Tiana
Published 2007-11-19Version 1
With the help of metadynamics it is possible to calculate efficiently the free energy of systems displaying high energy barriers as a function of few selected "collective variables". In doing this, the contribution of all the other degrees of freedom ("microscopic" variables) is averaged out and, thus, lost. In the following, it is shown that it is possible to calculate the thermal average of these microscopic degrees of freedom during the metadynamics, not loosing this piece of information.
From Metadynamics to Dynamics
Inversion of lattice models from the observations of microscopic degrees of freedom: parameter estimation with uncertainty quantification
Reconstruction of the lattice Hamiltonian models from the observations of microscopic degrees of freedom in the presence of competing interactions
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