AmberTutorials Logo

Contents

  • Modular Tutorials
    • ForceField Tutorials
    • Alchemical Free Energy (AFE) Tutorials
    • MM-to-QM/MM Free Energy Corrections
      • Calculate a bookend correction from equilibrium sampling
      • Calculate a bookend correction from nonequilibrium sampling
    • Free Energy Surface Tutorials
    • Miscellaneous Tutorials
    • QM/MM Tutorials for MTR1
  • Workshop Materials
  • Internal guides
  • In Progress Tutorials
AmberTutorials
  • Modular Tutorials
  • MM-to-QM/MM Free Energy Corrections
  • View page source

MM-to-QM/MM Free Energy Corrections

MM-to-QM/MM Free Energy Corrections

  • Calculate a bookend correction from equilibrium sampling
    • Learning objectives
    • Relevant literature
    • Tutorial
      • Introduction
      • Preparing the input files
      • Running the simulations
      • Analyzing the results
  • Calculate a bookend correction from nonequilibrium sampling
    • Learning objectives
    • Relevant literature
    • Tutorial
      • Introduction
      • The MM (λ=0) simulation
      • Preparing the switching simulation files
      • Running the simulations
      • Analyzing the results
Previous Next

© Copyright 2025, York Group.

Built with Sphinx using a theme provided by Read the Docs.