This course discusses modern methods for simulations of molecular systems, with examples and applications.

Topics:

• force-fields
• integrators
• electrostatic treatment
• implicit & explicit solvent methods
• simulations in different thermodynamic ensembles
• Molecular Dynamics
• Langevin Dynamics
• Equilibrium data analysis, kinetics
• Enhanced Sampling
• Free energy perturbation 
• coarse-graining
• machine-learning methods
• exploration of free energy landscapes
• Normal Mode Analysis
• Monte Carlo simulations
• parallel tempering 

Requirements: 

• Basic knowledge of statistical mechanics
• Basic programming in python or related 

The first part of the course is also offered within the module „Molecular simulation I“ of the Master’s program in Computational Sciences.