13 March 2023
09.00 - 10.30 Welcome & Introduction (JLG)
10.30 - 11.00 Break
11.00 - 11.45 Atomistic MD Algorithm (JLG)
11.45 - 12.30 Algorithm improvements & HPC (JLG)
12.30 - 14.00 Break
14.00 - 15.15 Simulation Setup (FB)
15.15 - 15.30 Setup and Analysis Hands On (Installation) (AH)
15.30 - 16.00 Break
16.00 - 18.00 Setup and Analysis Hands On (AH)
14 March 2023
09.00 - 10.30 Simulation DBs and simulation data management (DB)
10.30 - 11.00 Break
11.00 - 11.45 Machine Learning MD applications (MW)
11.45 - 12.30 Application Examples (MW)
12.30 - 14.00 Break
14.00 - 15.00 Trajectory visualization (AH)
15.00 - 16.00 Trajectory analysis (AH)
16.00 - 16.30 Break
16.30 - 18.00 Q&A session
18.00h – End of the course
