.. _qdms-2025:

QDMS 2025
=========
QDMS Schedule
-------------

.. dropdown:: **JULY 14**
   :animate: fade-in

   .. list-table::
      :widths: 20 80
      :header-rows: 0

      * - 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
        
.. dropdown:: **JULY 15**
   :animate: fade-in

   .. list-table::
      :widths: 20 80
      :header-rows: 0

      * - 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
 

.. dropdown:: **JULY 16**
   :animate: fade-in

   .. list-table::
      :widths: 20 80
      :header-rows: 0

      * - 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

.. dropdown:: **JULY 17**
   :animate: fade-in

   .. list-table::
      :widths: 20 80
      :header-rows: 0

      * - 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

.. dropdown:: **JULY 18**
   :animate: fade-in

   .. list-table::
      :widths: 20 80
      :header-rows: 0

      * - 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