Berlin 2005 – wissenschaftliches Programm

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CPP: Chemische Physik und Polymerphysik

CPP 29: POSTER: Polymer physics

CPP 29.50: Poster

Dienstag, 8. März 2005, 16:30–18:30, Poster TU D

Adaptive Coarse-Graining Molecular Dynamics Scheme — •Matej Praprotnik, Luigi Delle Site, and Kurt Kremer — Max-Planck-Institut für Polymerforschung, Ackermannweg 10, D 55021 Mainz, Germany

We present a new adaptive coarse-graining technique for efficient multi-scale molecular dynamics (MD) simulations. The new approach is tailor-made for studying molecular systems that require in some regions an atomistic resolution but otherwise involve length and time scales that are difficult to capture by the conventional atomistic MD simulation. Our method allows an on-the-fly interchange between a given molecule’s atomistic and coarse-grained level of description, enabling to reach large length and time scales while spatially retaining atomistic details of the system. The efficiency of our approach is illustrated on the model system of a four-particle pyramid molecular liquid. In this model system the simulation box is divided into two regions: one containing only atomistically resolved four-particle pyramid molecules, the other containing only one-particle coarse-grained molecules. Molecules can freely move between regions while changing their level of resolution accordingly. It is shown that this system has the same statistical properties as the corresponding fully atomistically resolved system at the same physical conditions.