After successful completion of the course, students are able to...

• Understand the methodology, approximations, advantages and disadvantages of molecular dynamics
• Use and operate molecular dynamics simulations for soft matter
• Design simple classical and machine-learning based force fields
• Analyze trajectories obtained from molecular dynamics simulations to extract physical/chemical properties

Molecular dynamics methods (force fields, thermostats, and involved approximations). Molecular dynamics simulations of liquids and analysis of their properties (diffusion, coordination shells, radial distribution functions, correlation functions). Alternative force fields obtained from machine learning.

• Lectures about molecular dynamics
• Practical exercises on a PC

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The lectures will be held in-person only. The exercises can be completed in-person, or from home (with an optional possibility for Q&A during the exercise time), and only your submitted work will be graded (regardless of your attendance during the exercises).

• Oral exam
• Upload of the practical exercises

Theoretical Chemistry (recommended)