Coupling different levels of resolution in molecular simulation

by Luigi Delle Site (Max-Planck Institut fur Polymerforschung, Mainz)

Wednesday 28 Oct 2009, 16:00 → 17:00 Europe/Rome

Aula Corbino (Dipartimento di Fisica - Ed. E. Fermi)

Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this talk I present a general scheme based on thermodynamic arguments which ensures thermodynamic equilibrium among the molecules of different representation. The robustness of the algorithm is tested for two examples, namely an adaptive resolution simulation, atomistic/coarse grained, for a liquid of tetrahedral molecules and an adaptive resolution simulation of a binary mixture of tetrahedral molecules and spherical solutes. Also the extension of the method to the description of some basic quantum effects will be discussed.