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DY: Fachverband Dynamik und Statistische Physik

DY 18: Soft matter

DY 18.9: Vortrag

Mittwoch, 27. Februar 2008, 16:15–16:30, MA 001

Adaptive molecular resolution via a continuous change of the phase-space dimensionality: Theory and Application — •Luigi Delle Site, Matej Praprotnik, and Kurt Kremer — Max-Planck Institute for Polymer Research, Mainz

For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being developed. However in almost all cases, the regions treated at different level of resolution are kept fixed and do not allow for a free exchange. We here present a robust computational method and a basic theoretical framework for an efficient and flexible coupling of the different regimes. The approach leads to the concept of "geometry induced phase transition" and to a counterpart of the equipartition theorem for fractional degrees of freedom. The efficiency of the presented approach is illustrated by the application to several systems.