Name: International Autumn School on CP2K-GROMACS for Multiscale Atomistic Simulation
Start: 2025-09-29T13:30:00+02:00
End: 2025-10-01T16:00:00+02:00
Location: Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany

International Autumn School on CP2K-GROMACS for Multiscale Atomistic Simulation

from Monday, September 29, 2025 (1:30 PM) to Wednesday, October 1, 2025 (4:00 PM)

Monday, September 29, 2025
1:30 PM
1:30 PM - 6:00 PM
Room: Room: L3.204
Contributions

1:30 PM Welcome - Christian Plessl (Paderborn University, Paderborn Center for Parallel Computing)

1:45 PM Introduction to Force Field Based Molecular Dynamics Simulations - Helmut Grubmüller (Max Planck Institute for Multidisciplinary Sciences)

3:00 PM HPC Systems at PC2 - Robert Schade (Paderborn University, Paderborn Center for Parallel Computing)

4:00 PM Hands-on: GROMACS MD Simulations - Carsten Kutzner (Max Planck Institute for Multidisciplinary Sciences) Florian Leidner (Max Planck Institute for Multidisciplinary Sciences) Jonas Gellner (Max Planck Institute for Multidisciplinary Sciences) Ole Berendes (Max Planck Institute for Multidisciplinary Sciences)
6:00 PM Paderborner Brauhaus, Kisau 2, 33098 Paderborn, Germany
Paderborner Brauhaus, Kisau 2, 33098 Paderborn, Germany
6:00 PM - 8:00 PM
Tuesday, September 30, 2025
9:00 AM
9:00 AM - 12:00 PM
Room: Room: L3.204
Contributions

9:00 AM Introduction to CP2K - Thomas Kühne (Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf, TU Dresden, Institute of Artificial Intelligence, Chair of Computational System Sciences)

10:45 AM Introduction to QM/MM - Dmitry Morozov (Nanoscience Center and Department of Chemistry, University of Jyväskylä, Finland)
1:30 PM
1:30 PM - 6:00 PM
Room: Room: L3.204
Contributions

1:30 PM Hands-on: CP2K-GROMACS QM/MM Simulations - Dmitry Morozov (Nanoscience Center and Department of Chemistry, University of Jyväskylä, Finland)

4:00 PM Poster Session (HPC Center Tours at PC2 in parallel)
Wednesday, October 1, 2025
9:00 AM
9:00 AM - 12:30 PM
Room: Room: L3.204
Contributions

9:00 AM Tweaking CP2K for Post-DFT Methods - Frederick Stein (Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf)

10:45 AM GROMACS on GPUs - Anna Kahler (Central Scientific Institutions Erlangen National High Performance Computing Center (NHR@FAU))
1:30 PM
1:30 PM - 4:00 PM
Room: Room: L3.204
Contributions

1:30 PM MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations - Andrej Antalik (Laboratory of Computational Chemistry and Biochemistry, École Polytechnique Fédérale de Lausanne, Switzerland)

2:45 PM Hands-on: GROMACS on GPUs - Anna Kahler (Central Scientific Institutions Erlangen National High Performance Computing Center (NHR@FAU))