MolSim-2021 is 2-week school that offers a program focusing on numerical techniques for the study of properties of many-particle systems. It targets PhD and postdoctoral researchers who want to learn these techniques to study topics in physics, chemistry or biology. The course may also be followed by advanced MSc students. It offers a recap of the statistical mechanics relevant for molecular simulation, and addresses basic and advanced simulation techniques including Monte Carlo, molecular dynamics, free energy calculations, rare events, coarse graining.
The school will have as special focus areas path sampling methods for rare-event simulation. These will be covered with special sessions, including a hands-on part for setting up path sampling for various type of activated processes, by experts in the field (Titus van Erp, NTNU, NO; Peter Bolhuis, University of Amsterdam, NL).
All techniques will be accompanied by illustrative examples of present day research.
Monday: Introduction Statistical Thermodynamics
Tuesday: Monte Carlo: Basic Techniques
Wednesday: MC: Ensembles
Thursday: Molecular Dynamics: Basic Techniques
Thursday: Poster session
Friday: Advanced MD: Ensembles
Weekend: Social Event
Monday: Free Energy and Phase Equilibria
Tuesday: Advanced MC: Biased Sampling Methods
Wednesday: Advanced MD: Modeling Biological Systems
Thursday: Selected Topic: Rare Events Modeling by Path Sampling
Friday: Selected Topic: Rare Event Methods by Path Sampling