Thursday, 12 November 2026
08:45 | Join in |
09:00 | Welcome, Motivation & Introduction |
===== | Theoretical Foundations of Molecular Dynamics: |
Force fields | |
Multistep simulation preparation process | |
Setting up GROMACS in an HPC environment | |
Practical simulation preparation: minimization, equilibration, production | |
13:00 | End of first day |
Friday, 13 November 2026
08:45 | Join in |
09:00 | Welcome to day 2 |
===== | Post Production Trajectory Analysis: |
Introduction to Visual Molecular Dynamics to investigate the trajectory | |
Investigating global collective molecular motions and local fluctuations | |
13:00 | End of second day (course) |