MolSim-2020 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 additional topics high throughput computing, data reproducibility and data science methods in computational research.
These will be covered with special sessions, including a hands-on part on data reproducibility, by experts in the field (Nicola Marzari, EPFL, Switzerland; co-organizer Berend Smit).
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: Rare Events Methods
Thursday: Selected Topic: Data Reproducibility
Friday: Selected Topic: Data Science and Materials Discovery
Ensing Bernd (University of Amsterdam) - Organiser
Evert Jan Meijer (University of Amsterdam) - Organiser
Berend Smit (EPFL) - Organiser
Daan Frenkel (U Cambridge) - Organiser