Wei-Tse Hsu
- University of Colorado Boulder
- www.weitsehsu.com
- [email protected]
- @WeiTseHsu
If you're interested, check my personal website for more future posts/tutorials about advanced sampling methods!
- Lecture Segment 1: Introduction to High-Performing Computing (HPC) systems
- Exercise 1: Performing multiple independent MD simulations in parallel
- Lecture Segment 2: Introduction to umbrella sampling
- Exercise 2, Umbrella sampling (part 1, pulling simulation)
- Exercise 2, Umbrella sampling (part 2, production run)
- Lecture Segment 3: Introduction to multiple walkers metadynamics:
- Exercise 3: Multiple walkers metadynamics:
- Lecture Segment 4: Introduction to temperature and Hamiltonian replica exchange
- Exercise 4: Hamiltonian replica exchange
- Lecture Segment 5: Introduction to other replica exchange methods and hybrid methods
- Exercise 5: Replica exchange umbrella sampling
- Lecture 6: Segment Even more replica exchange or hybrid methods
Here is the outline of this session, which alternatives between lecture sections (presented with the slides here) and hands-on exercises:
- Introduction to High-Performing Computing (HPC) systems (pages 1 and 2 in the slides)
- Exercise 1: Performing decoupled MD simulations in parallel
- Introduction to umbrella sampling (pages 3 and 4 in the slides)
- Exercise 2: Umbrella sampling
- Introduction to multiple walkers metadynamics (page 5 in the slides)
- Exercise 3: Multiple walkers metadynamics
- Introduction to temperature and Hamiltonian replica exchange (pages 6 to 8 in the slides)
- Exercise 4: Hamiltonian replica exchange
- Introduction to other replica exchange methods and hybrid methods (pages 9 and 10 in the slides)
- Exercise 5: Replica exchange umbrella sampling