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Contents

  • Modular Tutorials
    • ForceField Tutorials
      • Using LigandParam to Parameterize Ligands
      • Developing Custom Dihedral Parameters with FFPOPT
      • Bespoke Torsional Fitting with FFPOPT
    • Alchemical Free Energy (AFE) Tutorials
    • Free Energy Surface Tutorials
    • Machine Learning Tutorials
    • Miscellaneous Tutorials
  • York Group Workshop Materials
  • Internal guides
  • In Progress Tutorials
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  • ForceField Tutorials
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ForceField Tutorials

Force Field Parameterization (Non-Standard Parameters)

  • Using LigandParam to Parameterize Ligands
    • Learning objectives
    • Relevant literature
    • Outline
    • Tutorial
      • Overview of Ligand Parameterization and Terminology
      • Parameterizing with LigandParam
  • Developing Custom Dihedral Parameters with FFPOPT
    • Learning objectives
    • Relevant literature
    • Tutorial
      • Installation
      • Linear Dihedral Scans
      • WaveFront Dihedral Scans
      • Dihedral Fitting with FFPOPT
  • Bespoke Torsional Fitting with FFPOPT
    • Learning Objectives
    • Linear Dihedral Scans
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