Multiscale Molecular Dynamics with MiMiC
CECAM-HQ-EPFL, Lausanne, Switzerland
The school focuses on the modeling of large and complex (bio)chemical systems, such as molecules in solution and membrane-embedded proteins. The large size of such systems and the long time scale of chemically relevant phenomena necessitates the use of a combination of complementary techniques allowing to span multiple temporal and spatial scales, ranging from attoseconds to seconds and from ångströms to microns. The school is aimed at young and more mature researchers who will be taught advanced simulation techniques including multiscale and rare event sampling methods. The school covers methods for coupling different spatial resolutions using hybrid quantum mechanics/molecular mechanics (QM/MM) models  and multiple time scales through multiple time step (MTS) algorithms  as well as sampling methods for reconstructing free energy surfaces, identifying reaction paths, and computing process/reaction rates . The theoretical lectures will be complemented by practical sessions where the multiscale modeling framework MiMiC [4-6] will be used. This also includes training in the efficient use of HPC resources, e.g., how to choose appropriate software for a given problem and how to setup a simulation to optimize efficiency.
Jógvan Magnus Haugaard Olsen (Technical University of Denmark) - Organiser
Viacheslav Bolnykh (Forschungszentrum Juelich) - Organiser
Simone Meloni (University of Ferrara) - Organiser
Ursula Roethlisberger (EPFL) - Organiser