Dresden 2006 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe

AKB: Biologische Physik

AKB 40: Poster Session II

AKB 40.68: Poster

Mittwoch, 29. März 2006, 16:30–19:30, P3

Adaptive Resolution Scheme for Efficient Multiscale Molecular Dynamics Simulations — •Matej Praprotnik, Luigi Delle Site, and Kurt Kremer — Max-Planck-Institut für Polymerforschung, Ackermannweg 10, D-55128 Mainz, Germany

A novel adaptive resolution method for efficient hybrid atomistic/mesoscale molecular dynamics (MD) simulations is presented. The unique feature of the method is that it allows for a dynamical change of the number of molecular degrees of freedom during the course of MD simulation by an on-the-fly switching between the atomistic and mesoscopic levels of detail. The new approach is general and can be applied to any molecular system of biological relevance, e.g., water, but at present tested on a model system of a liquid of tetrahedral molecules. The simulation box is divided into two regions: one containing only atomistically resolved tetrahedral molecules, the other containing only one particle coarse-grained spherical molecules. The molecules can freely move between the two regions while changing their level of resolution accordingly. The simulation results show that the hybrid and the corresponding all-atom systems have the same statistical properties.