Repository for material from the 2022 MC/MD Summer Workshop
Requirements:
(put some information here about what software is required and how to set it up)
Workshop Material
| Session | Description and links |
|---|---|
| Day 1, AM Session 1 | High Performance Computing introduction |
| Day 1, AM Session 2 | HPC intro and scaling |
| Day 1, PM Session 1 | MD introduction and water simulations |
| Day 1, PM Session 2 | Simulations, temperature, and pressure |
| Day 2, AM Session 1 | Uncertainty analysis |
| Day 2, AM Session 2 | Initializing simulations, managing force fields |
| Day 2, PM Session 1 | What are force fields? |
| Day 2, PM Session 2 | DEI workshop |
| Day 3, AM Session 1 | Simulation Validation |
| Day 3, AM Session 2 | Bootstrapping |
| Day 3, PM Session 1 | HOOMD and polymers |
| Day 3, PM Session 2 | Simulation of polymers |
| Day 4, AM Session 1 | Metropolis Monte Carlo |
| Day 4, AM Session 2 | Translations and Rotations in Monte Carlo |
| Day 4, PM Session 1 | Monte Carlo Tutorial |
| Day 4, PM Session 2 | Monte Carlo Tutorial |
| Day 5, AM Session 1 | Fragment Sampling |
| Day 5, AM Session 2 | Grand Canonical Monte Carlo |
| Day 5, PM Session 1 | GCMC Tutorial |