Vaguery + seems-like-coevolution-would-work-as-well 1
[1006.4308] Calculation of free energy landscapes: A Histogram Reweighted Metadynamics approach
june 2010 by Vaguery
"We present a novel method for the calculation of free energy landscapes. Our approach involves a history dependent bias potential which is evaluated on a grid. The corresponding free energy landscape is constructed via a histogram reweighting procedure a posteriori. Due to the presence of the bias potential, our method can also be used to accelerate 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 to all variables of interest without further numerical effort. We present numerical results for the alanine dipeptide and the Met-Enkephalin in explicit solution to illustrate our approach."
simulation
numerical-methods
algorithms
energy-landscapes
dynamical-systems
seems-like-coevolution-would-work-as-well
june 2010 by Vaguery
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