Regensburg 2010 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 34: Posters: New Technologies

BP 34.1: Poster

Donnerstag, 25. März 2010, 17:15–20:00, Poster B2

A novel efficient and fast method to reconstruct free energy landscapes — •Jens Smiatek and Andreas Heuer — Westfälische Wilhelms-Universität Münster, Institut für Physikalische Chemie, 48149 Münster, Germany

We present a novel method to efficiently explore and calculate free energy landscapes inspired by the Well-tempered Metadynamics algorithm [1]. The technique which is called "Weighted Histogram Metadynamics on a grid" is grid-based and allows a very fast computation in contrast to Well-tempered Metadynamics and further methods. The underlying free energy landscape is reconstructed on a grid as an estimate for a biasing potential. An exact histogram reweighting scheme is finally applied to compute the free energy landscape and for the demand of thermodynamic consistency. Furthermore by filling the free energy minima our method allows a rapid decrease in simulation time in the calculation of rare events. In addition, the calculated free energy landscape is not restricted to the actual choice of collective variables and can in principle be extended on the fly to all variables of interest. As an example for our method, we present the free energy landscape of the alanine dipeptide in solution for several collective variables.

[1] Barducci A., Bussi M. and Parrinello M., Phys. Rev. Lett. 100, 020603 (2008)