/enhanced_sampling_tutorials

A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS

Primary LanguageJupyter Notebook

Enhanced sampling tutorials

This repository provides jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Enhanced 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

Coopyright

Copyright (c) 2023, Wei-Tse Hsu