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
Requirments:
- Basic knowledge of statistical mechanics
- Basic programming in python or related
The first part of the course (till 8. December 2021) is also offered within the module „Molecular simulation I“ of the Master’s program in Computational Sciences.