Berlin 2015 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 69: Biomaterials and Biopolymers (joint session CPP, BP)

CPP 69.3: Vortrag

Donnerstag, 19. März 2015, 15:30–15:45, C 264

Wang-Landau simulation of protein-like Go model molecules — •Arne Böker and Wolfgang Paul — Martin-Luther-Universität Halle-Wittenberg

The Wang-Landau method is a recent addition to the Monte Carlo family, able to provide complete thermodynamic information about a system. Contrary to Markovian Monte Carlo, it works in a generalized statistical ensemble, giving the opportunity to access quantities of microcanonical and canonical ensembles in one simulation.
Go-like protein models have been successful for several decades owing to their simplicity, allowing fast simulation to achieve mostly reasonable results. Thus, they provide a suitable model system for the relatively complicated Wang-Landau algorithm.
We applied this method to a basic Go model consisting of hard tangent spheres with a square-well attraction to investigate the phase behaviour and especially the influence of the length scale used to define neighbours within the Go model on these properties.