3rd i-CoMSE Workshop: Methods for Advanced Sampling
I served as one of the instructors in the 3rd i-CoMSE Workshop: Methods for Advanced Sampling, which was held from March 20 to March 24, 2023, by Institute for Computational Molecular Science Education (i-CoMSE). The workshop consisted of five 3-hour sessions, with each session held each day. (See the schedule below.) I was responsible for lecturing the third session, which focused on performing enhanced sampling molecular dynamics simulations on High-Performance Computing (HPC) systems. Techniques presented in this session included umbrella sampling, multiple walkers metadynamics, Hamiltonian replica exchange, and replica exchange umbrella sampling. Each method is accompanied with a hands-on tutorial. For further information, please refer to the GitHub repository for the workshop. (Feel free to star our repo if you find it useful!) For those interested in gaining deeper insights into these techniques, or exploring other valuable advanced sampling methods, I invite you to peruse another mini-course of mine: Hands-on tutorials: Advanced sampling methods using GROMACS.
| Date | Session | Description and link | Instructor |
|---|---|---|---|
| 03/20 | Monday | Introduction and Theory of Enhanced Sampling | Michael R. Shirts |
| 03/21 | Tuesday | Metadynamics | Omar Valsson |
| 03/22 | Wednesday | Replica Exchange, Umbrella Sampling and Hybrid Methods | Wei-Tse Hsu |
| 03/23 | Thursday | Path Sampling Methods | Sapna Sarupria |
| 03/24 | Friday | Path Sampling Methods | Sapna Sarupria |
In the following pages, you can find my recorded lectures. Lecture videos of the other sessions can be found in the playlist in i-CoMSE’s YouTube channel.
Copyright
Copyright (c) 2024, Wei-Tse Hsu (wei-tse.hsu@bioch.ox.ac.uk), University of Oxford