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2.2
  • QuickFF literature
  • Installation Guide
    • Dependencies
      • MolMod dependency
      • Yaff dependency
      • External dependencies
    • Downloading QuickFF
      • Stable release
      • Latest development version (experts only)
    • Installing QuickFF
  • User Guide
    • QuickFF Settings
      • Settings description
        • General settings
        • Input/output settings
        • Reference force field contribution settings
        • Force field expression settings
        • Fitting algorithm settings
      • Default settings
    • Preparing electrostatic force field
    • QuickFF main script qff.py
      • Mandatory input files
      • Optional input files
      • Automatic estimation of atom types
      • Miscellanous options
      • Output
      • Logging
      • Parallel QuickFF
    • Importing QuickFF as a library
      • Define the system
      • Define the ab initio reference
      • Define force field reference objects
      • Define the program and run it
      • Logging
  • Tutorials
    • Tutorial 1 - Benzene
      • Covalent force field without non-bonding terms
      • Force field with electrostatics
    • Tutorial 2 - Water
    • Tutorial 3 - Biphenyl
  • Validation
    • Validation methodology
    • Validation 1 - water
      • Force field construction
      • Force field evaluation
        • Perturbation trajectories
        • Geometry and frequencies
    • Validation 2 - benzene
      • Force field construction
      • Force field evaluation
        • Perturbation trajectories
        • Geometry and frequencies
  • Reference Guide
    • Modules
      • quickff.cost – Least-Square cost function for hessian matching
      • quickff.io – Input/Ouput methods
      • quickff.settings – QuickFF configuration settings
      • quickff.perturbation – Perturbation trajectories for internal coordinates
      • quickff.program – Program classes implementing a sequence of fitting steps
      • quickff.reference – Representation of the ab initio reference data
      • quickff.tools – Various convenient tools
      • quickff.valence – ValenceFF class storing all valence ff terms
    • Scripts
QuickFF
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© Copyright 2018, Louis Vanduyfhuys, Center for Molecular Modeling, Ghent University

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