API Documentation

API Contents:

• Pontibus Protocols API Reference
  • Absolute Solvation Free Energy (ASFE) Protocol
    • Protocol API Specification
      • ASFEProtocol
      • ASFEProtocolResult
      • ASFESettings
      • ASFESolventSetupUnit
      • ASFESolventSimUnit
      • ASFESolventAnalysisUnit
      • ASFEVacuumSetupUnit
      • ASFEVacuumSimUnit
      • ASFEVacuumAnalysisUnit
    • Protocol Settings
      • ASFESettings
  • Hybrid Topology Relative Binding Free Energy (RBFE) Protocol
    • Protocol API Specification
      • HybridTopProtocol
      • HybridTopProtocolResult
      • HybridTopProtocolSettings
      • HybridTopProtocolSetupUnit
    • Protocol Settings
      • HybridTopProtocolSettings
• Pontibus Utilities API Reference
  • Pontibus force field and solvation Settings
    • Protocol Solvation Settings
      • BasePontibusSolvationSettings
      • PackmolSolvationSettings
      • InterchangeOpenMMSolvationSettings
    • Protocol Force Field Assignment Settings
      • InterchangeFFSettings
  • Pontibus system creation and solvation utilities
    • System creation
      • interchange_system_creation
    • System solvation
      • packmol_solvation
      • openmm_solvation