What it is about
In this module you will learn the fundamentals and methods of classical molecular dynamics, from Hamiltonian mechanics through statistical mechanics to force fields and numerical integrators. By the end you will be able to perform simple molecular dynamics simulations, calculate thermodynamic quantities, and use common pre-/post-processing tools as well as open-source packages.
What you will be able to do
- Understand the fundamentals of molecular dynamics simulation
- Apply Hamiltonian and statistical mechanics
- Apply time integration algorithms for MD
- Calculate macroscopic thermodynamic quantities
- Assess the advantages and disadvantages of classical MD
- Carry out MD simulations for material properties
- Handle pre- and post-processing software and MD packages
What the module consists of
- LectureConveyance and derivation of models, theories and calculation techniques; classification of the strengths and limitations of classical MD
- TutorialAnalytical and numerical examples and programming exercises; introduction to MD software; link to practical applications
Teaching method
- LecturePresentation and derivation of physical and formulaic relationships, discussion and analysis
- TutorialDeepening through calculation examples, programming tasks and practical application with software
- Self-studyDeepening of background and subject knowledge based on recommended literature