A five-day school spanning many-body simulations, model building, vibrational spectroscopy, DFT, implicit solvation, and GPU-accelerated methods.
| 9:00 am | Talk: Welcome to QDMS, Speaker: Francesco Paesani |
| 10:00 am | Technology Setup |
| 10:20 am | Coffee Break |
| 10:40 am | Talk: Fundamentals, Speaker: Etienne |
| 11:30 am | Tutorial I: Many-Body Simulations with LAMMPS & MBX |
| 12:00 pm | Lunch |
| 1:30 pm | Tutorial I (cont.): Many-Body Simulations with LAMMPS & MBX |
| 3:00 pm | Challenge I: From Scratch to Simulation |
| 3:30 pm | Coffee Break |
| 3:50 pm | Challenge I (cont.): From Scratch to Simulation |
| 4:30 pm | Challenge II: BYOMBM, Part 1: Training Set Construction |
| 5:00 pm | END OF DAY |
| 6:00 pm | Reception & Dinner |
| 9:00 am | Talk: Building MB-nrg models for Small-Molecules, Speaker: Ethan Bull-Vulpe |
| 9:30 am | Tutorial II: Many-Body Model Build Along |
| 10:20 am | Coffee Break |
| 10:40 am | Tutorial II (cont.): Many-Body Model Build Along |
| 12:00 pm | Lunch |
| 1:30 pm | Challenge II: BYOMBM, Part 2: PIP Generation, Physical Parameterization, Energy Calculations |
| 3:30 pm | Coffee Break |
| 3:50 pm | Talk: MB-nrg PEFs for Biomolecular Simulations, Speaker Ruihan Zhou |
| 4:30 pm | Tutorial III: Polypeptide Simulation with MBX+LAMMPS |
| 5:00 pm | END OF DAY |
| 9:00 am | Talk: Vibrational Spectroscopy & PIMD approaches, Speaker: Richa |
| 9:30 am | Tutorial IV: PIMD Simulations & Spectra Calculations |
| 10:20 am | Coffee Break |
| 10:40 am | Tutorial IV (cont.): PIMD Simulations & Spectra Calculations |
| 12:00 pm | Lunch |
| 1:30 pm | Tutorial V: Hybrid Force-Field / Many-Body Simulations |
| 3:30 pm | Coffee Break |
| 3:50 pm | Tutorial V (cont.): Hybrid Force-Field / Many-Body Simulations |
| 4:30 pm | Challenge II: BYOMBM, Part 3: PIP Parameterization |
| 5:00 pm | END OF DAY |
| 9:00 am | Talk: Basics of DFT |
| 9:30 am | Tutorial VI: QEpy hands-on |
| 10:20 am | Coffee Break |
| 10:40 am | Talk: Implicit solvation with ENVIRON, Speaker: Dr. Andreussi |
| 12:00 pm | Lunch |
| 1:30 pm | Talk (cont.): Implicit solvation with ENVIRON, Speaker: Dr. Andreussi |
| 2:30 pm | Theory of sDFT and QM/MM |
| 3:30 pm | Coffee Break |
| 3:50 pm | Tutorial VII: sDFT and QM/MM |
| 4:30 pm | Challenge II: BYOMBM, Part 4: C++ Implementation |
| 5:00 pm | END OF DAY |
| 9:00 am | Talk: MD, DFT and QM/MM on GPUs, Speaker: Dr. Gotz |
| 10:00 am | Talk, Speaker: Vikrant |
| 10:20 am | Coffee Break |
| 10:40 am | Tutorial VIII: Hands on QUICK |
| 12:30 pm | Closing Remarks |
| 1:00 pm | END OF DAY |