Syllabus
● Numerical propagators for MD derived from the Liouville operator
● Thermostats and barostats, simulating the NVT and NpT ensembles
● Molecular interactions and their numerical evaluation
● Calculating static properties from MD, link to thermodynamics, error estimation
● Energy transfer in MD simulations, local and global thermostats
● Calculating dynamical properties from time correlation functions
● Constraints and restraints
● External biases and non-equilibrium simulations
Annotation
Molecular dynamics has become a powerful tool of modern physics and chemistry that is essential for our understanding of complex molecular systems and the condensed phase in general. This course introduces the fundamental methodology of molecular dynamics, with emphasis on its foundation in classical mechanics and statistical mechanics. Exercises offer an opportunity to immediately apply lecture material in practical computation.
The course is suitable for Mgr. and Ph.D. students with knowledge of classical mechanics and basic statistical mechanics.