Dr. Michael Shirts
- Department of Chemical and Biolgical Engineering, University of Colorado Boulder
- https://www.colorado.edu/lab/shirtsgroup/
- michael.shirts@colorado.edu
Wei-Tse Hsu
- University of Colorado Boulder
- www.weitsehsu.com
- wehs7661@colorado.edu
- @WeiTseHsu
TBD
Here is the outline of this session, which alternatives between lecture sections and hands-on exercises:
- Introduction to High-Performing Computing (HPC) systems
- Exercise 1: Performing decoupled MD simulations in parallel
- Introduction to multiple walkers metadynamics
- Exercise 2: Multiple walker metadynamics]
- Introduction to umbrella sampling
- Exercise 3: Umbrella sampling
- Constructing biases from simulations
- Exercise 4: Replica exchange umbrella sampling
- Introduction to temperature and Hamiltonian replica exchange
- Exercise 5: Alchemical replica exchange
- Introduction to other replica exchange methods and hybrid methods