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Calculation of free energy landscapes: A histogram reweighted metadynamics approach
Author(s) -
Smiatek Jens,
Heuer Andreas
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21790
Subject(s) - metadynamics , energy landscape , histogram , representation (politics) , dimensionless quantity , energy (signal processing) , a priori and a posteriori , computer science , mathematical optimization , grid , mathematics , algorithm , statistical physics , computational chemistry , chemistry , artificial intelligence , molecular dynamics , statistics , physics , geometry , thermodynamics , biochemistry , politics , political science , law , image (mathematics) , philosophy , epistemology
We present an efficient 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 . Because of the presence of the bias potential, it can be also 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 auxiliary variables of interest without further numerical effort. The applicability is shown for several examples. We present numerical results for the alanine dipeptide and the Met‐Enkephalin in explicit solution to illustrate our approach. Furthermore, we derive an empirical formula that allows the prediction of the computational cost for the ordinary metadynamics variant in comparison with our approach, which is validated by a dimensionless representation. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011