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.