QDMS 2025
QDMS Schedule
JULY 14
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 |
JULY 15
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 |
JULY 16
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 |
JULY 17
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++ Impementation |
5:00 pm |
END OF DAY |
JULY 18
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 |
