Hamiltonian Adaptive Hybrid Atomistic/Coarse-grain Molecular Dynamics - Bernd Ensing

Abstract

In this lecture, I discuss two different approaches to treat an adaptive hybrid atomistic/coarse-grain simulation. Such a multiscale algorithm treats the most interesting part of the system in accurate fine-grained (atomistic) detail, whereas the environment is modeled at a less detailed and less computationally demanding resolution. Our interest is in open boundaries: molecules are allowed to diffuse between the different resolution regions and adapt their resolution on the fly. Here we compare our existing approach with a new approach based on a Lagrangian formulation which includes both resolution-switching forces and a constraint on the number of particles in each resolution region