Estimation of microscopic averages from metadynamics
Department of Physics, University of Milano, and INFN, via Celoria 16, 20133 Milano, Italy
Corresponding author: a email@example.com
Revised: 14 April 2008
Published online: 20 June 2008
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.
PACS: 05.10.-a – Computational methods in statistical physics and nonlinear dynamics
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2008