MolSim-2026 is 2-week school that offers a program focusing on basic and advanced molecular simulation methods. It targets PhD candidates and postdoctoral researchers who want to understand and apply these methods to study topics in physics, chemistry or biology. The program has an integrated and balanced structure of lectures and hands-on exercises. It offers a recap of the basic theory relevant for molecular simulation, followed by a thorough covering of basic and advanced simulation techniques for modelling many particle systems.  In the theory lectures there is a strong focus on understanding the methodology on basis of statistical mechanics. The hands-on practical sessions aim to deepen the understanding by applying the methods to simple model systems. 

The program starts with a recap of the statistical mechanics relevant for molecular simulation, followed by lectures on basic and advanced simulation techniques including Monte Carlo, molecular dynamics, free energy calculations, rare events, and machine learning. During the lectures the theory and methods will be illustrated by appealing examples of present day research.
The special focus topic of the 2026 edition of the school will be theory, algorithms, and application of computational material design, also in the context of renewable energies and energy efficiency. This will be covered in the second week with special sessions by experts in the field, including Sofial Calero (Eindhoven University of Technology, The Netherlands) and researchers associated with the CECAM-NL node.

The book ``Understanding Molecular Simulation'' (3rd Edition, 2023) by Frenkel and Smit will provide the basis of the lectures. This will be supplemented by handouts and copies of the lecture slides.

Scientific interaction among all people involved – lecturers, tutors, and participants alike – is an important aspect. There will be extended breaks in the morning and afternoon sessions to provide ample time for discussion. This is supplemented by a poster session will provide the participants to present their research in an informal (walking dinner) setting.

The school is an activity of the Dutch node of CECAM (CECAM-NL) and is organized in Amsterdam (NL) by the Computational Chemistry group at the University of Amsterdam, that is part of the Amsterdam Center for Multiscale Modelling (www.acmm.nl).

Vivid views of previous editions of the MolSim school can be found at www.compchem.nl/molsim .