This training school organized at IT4Innovations (IT4I) in Ostrava targets early-career researchers with basic knowledge of molecular dynamics (MD), especially those from WG1, WG2, and WG3. It aims to broaden participants’ expertise in studying complex systems, covering force fields, system building, simulations, and analysis.

• Day 1 will focus on biomolecular and carbon nanomaterial simulations, with hands-on sessions covering theory, system setup, and analysis.
• Day 2 will address combining systems (e.g., biomolecules with nanomaterials), including parameter integration and advanced MD methods like biased simulations.