From Atomistic to Coarse Grain Systems – Procedures & Methods

A talk given at the Mulliken Center in Bonn on November 27th 2014.

Abstract

The physical and mathematical basis as well as the historical background of the most popular coarse graining methods (Reverse/Inverse Monte-Carlo, Iterative Boltzmann Inversion and Force Matching method) in the field of fluids and soft matter are presented here. In terms of lengths and time scale, I refer here to the classical coarse grain systems, which are in between the atomistic and mesoscale systems. The focus is on the path to derive the coarse grain force fields from reference data obtained from atomistic simulations.

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Cited publications

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