The school focuses on the modeling of large and complex (bio)chemical systems, such as solvated and membrane-embedded proteins and solute–solvent systems. 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 the latest multiscale and rare event sampling methods and the use of modern and modular software. The school covers methods for coupling multiple spatial resolutions using, e.g., hybrid quantum mechanics/molecular mechanics models, and multiple time scales through multiple time step algorithms. The theoretical lectures will be complemented by practical sessions to solve real scientific problems, with the final goal of preparing the material for a collective article to be signed by all students and teachers. As part of the practical sessions, the students will be trained in the efficient use of HPC resources, e.g., how to choose appropriate software for a given problem and how to design and setup a simulation to optimize efficiency.
* Coupling multiple resolutions: quantum mechanics / molecular mechanics (QM/MM) models, additive and subtractive schemes, mechanical-, electrostatic-, and polarised-embedding approaches
* Extending time scales: constraints, multiple time step (MTS) algorithms, MTS with QM/MM, machine learning enhanced MTS, neural network potentials
* Rare event techniques: blue-moon ensemble, metadynamics, replica exchange, transition path sampling, transition interface sampling, string methods, forward flux sampling
* Simulation efficiency: setup of simulations, parallel scaling, multilevel parallelism, hybrid architectures