Understanding the applicability and limitations of Wang–Landau method for biomolecules: Met-enkephalin and Trp-cage (original) (raw)

Chemical Physics Letters, 2011

Abstract

Wang–Landau (WL) method is an efficient way to calculate density of states (DOS), thermodynamic and structural properties of a system. In this work, two different flavors of WL method, its original implementation and the t−1 method of Belardinelli et al., are applied to met-enkephalin and Trp-cage to understand their efficacy and limitations. Accurate thermodynamic and structural quantities are calculated for

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