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BP: Fachverband Biologische Physik
BP 20: Poster IIIa
BP 20.29: Poster
Mittwoch, 20. März 2024, 11:00–14:30, Poster B
A Wang-Landau-based approach to sample the configurational space of complex biomolecules — •Camilla Spreti1,2, Raffaello Potestio1,2, and Roberto Menichetti1,2 — 1Physics Department, University of Trento, via Sommarive, 14 I-38123 Trento, Italy — 2INFN-TIFPA - Trento Institute for Fundamental Physics and Applications,Trento, Italy
The Wang-Landau algorithm is a Monte Carlo (MC) method commonly employed to estimate the density of states (DoS) of a system through a random walk exploring the available energy space. This allows access to the thermodynamic properties of the system at all temperatures by means of a transformation from the microcanonical to the canonical ensemble. Although the algorithm was originally developed to study discrete systems, we propose a modified version of the method for sampling continuous systems, such as polymers, proteins and complex molecules. The implementation of the method is described and showcased with simple examples of liquid and polymeric systems.
Keywords: Wang-Landau algorithm; Monte Carlo Methods; biomolecules; polymers