Berlin 2018 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 66: Poster: Stat. Phys. (Gen., Critical Phen., Biol.)

DY 66.13: Poster

Donnerstag, 15. März 2018, 15:30–18:00, Poster A

Reweighting Simulation in and out of Equilibrium — Marius Bause, Tristan Bereau, and •Kurt Kremer — Max Planck Institute for Polymer Research, Mainz, Germany

Markov State Models(MSM) are a discrete representation of the kinetics of a given system constructed by course-graining microtrajectories. While frequently applied to equilibrium systems, a protocol for driven steady state systems has not been developed due to loss of dynamic properties like detailed balance. We propose to apply the principle of Maximum Caliber by Jayne's, postulating that the distribution of paths is given by the maximal path entropy encoding a chosen set of prior information. This reduces the computational effort of constructing an MSM by providing new microscopic relations from macrosopic path-ensemble assumptions. Simultaneously the markovian assumption alleviates the combinatorial explosion of microtrajetories. The method is tested on a minimal model under non-conservative forces.