This repository provides jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS authored by Wei-Tse Hsu. Methods introduced in this course includes the following:
- Umbrella sampling
- Metadynamics
- Temperature replica exchange
- Hamiltonian replica exchange
- Expanded ensemble
- Replica-exchange umbrella sampling
- Alchemical metadynamics
Copyright (c) 2023, Wei-Tse Hsu