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. The method is tested on a two-dimensional toy system and on a small molecule, that is dialanine.
Estimation of microscopic averages from metadynamics / G. Tiana. - In: THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS. - ISSN 1434-6028. - 63:2(2008), pp. 235-238.
Estimation of microscopic averages from metadynamics
G. TianaPrimo
2008
Abstract
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. The method is tested on a two-dimensional toy system and on a small molecule, that is dialanine.Pubblicazioni consigliate
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