Dresden 2006 – wissenschaftliches Programm

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DY: Dynamik und Statistische Physik

DY 46: Poster

DY 46.76: Poster

Donnerstag, 30. März 2006, 16:00–18:00, P1

Comparing Thermodynamics of the AB Protein Model in Monte Carlo and Molecular Dynamics Simulations — •Jakob Schluttig, Michael Bachmann, and Wolfhard Janke — Institut für Theoretische Physik, Universität Leipzig, Augustusplatz 10/11, 04109 Leipzig, Germany

There are two big classes of computer simulations, which are extensively employed to study protein folding: Monte Carlo and Molecular Dynamics simulations. However, it is not clear whether the results of these different types of simulations are really comparable, since the dynamics of the employed algorithms is significantly different. Unlike Monte Carlo, Molecular Dynamics in its simplest form leaves the total energy of a system constant. Therefore, the concept of temperature has to be introduced by thermostat algorithms, which extend the simulation to the canonical ensemble. Over the years, a variety of such thermostat methods has been developed, as well as sophisticated improvements of the original Monte Carlo Metropolis techniques. In this work, the outcome of carefully adjusted Molecular Dynamics and Monte Carlo simulations is thoroughly compared for a simple coarse-grained hydrophobic-polar heteropolymer model and the statistical significance is verified.