Estimation of microscopic averages from metadynamics

Details Estimation of microscopic averages from metadynamics Estimation of microscopic averages from metadynamics

2007-11-19

arxiv.org/abs/0711.2984v1

Physics

Condensed Matter

Statistical Mechanics

Scientific paper

10.1140/epjb/e2008-00232-8

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.

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