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HRSMC School Molecular Simulation

This school offers an understanding of principles underlying molecular simulation techniques and teaches how to use this understanding to optimize a simulation code.

More advanced topics of this school include molecular simulations in the various ensembles (NVE, NVT, NPT, grand canonical, etc), free energy computations, phase equilibria, rare events, configurational-bias Monte Carlo.

The school does not assume any previous knowledge in molecular simulations. However, elementary knowledge in thermodynamics and statistical thermodynamics is assumed.




MolSim is a 2-week school in the field of molecular simulation covering basic and advanced Monte Carlo and molecular dynamics techniques. The morning sessions are lectures introducing the methods and in the afternoons there are computer exercises in which these methods are applied.


The course integrates lectures and hands-on exercises and targets starting PhD students in the field, but also Postdoc and other researchers can attend.

Recommended prior knowledge

(if applicable)



Organized every year in January. See MOLSIM2018

Credit Points:

3 ECTS       

Link to next planned course

See MOLSIM2018