OEFF Toolkit 2.5.2.0

• Theory
  • Components
    • Objective Functions
    • Molecule Objective Function
    • Adaptors
    • Optimizers
  • Force Field
    • MMFF
    • FF14SB
    • SMIRNOFF
    • AMBER force field terms
    • MMFFAmber
    • MMFFIEFF
  • Sheffield Model
    • Small molecules
    • Proteins
• OEFF Examples
  • Simple Functions and Optimization
    • Solving a simple equation
    • Using checkpoints for optimization monitoring
  • Molecule Functions
    • User defined molecule function
  • Small Molecule Force fields
    • Single ligand in vacuum
    • Energy components of a single ligand in vacuum
    • MMFF interactions of a single ligand
  • Protein-Ligand Complexes
    • Protein-ligand optimization
  • Using adaptors
    • Optimizing a single ligand with fixed atoms
    • Optimizing a single ligand torsions
    • Optimizing rigid ligand in protein
  • Custom Force Fields
    • Custom Smirnoff
• OEFF API
  • OEOpt Classes
    • OEAdaptor
    • OEBFGSOpt
    • OECGLineMinimize
    • OECheckpoint0
    • OECheckpoint1
    • OEConjGradOpt
    • OEDFPOpt
    • OEFComponent
    • OEFletcherReevesOpt
    • OEFunc0
    • OEFunc1
    • OEFunc2
    • OEHestenesStiefelOpt
    • OELineMinimize
    • OEMaxStepLineMinimize
    • OENRLineSearch
    • OEOptimizer0
    • OEOptimizer1
    • OEOptimizer2
    • OEQNLineMinimize
    • OERibierePolakOpt
    • OESteepestDescentOpt
    • OENewtonOpt
  • OEMolPotential Classes
    • OEBendParams
    • OEBendPotential
    • OECoulombPotential
    • OEFFParams
    • OEFFPotential
    • OEForceField
    • OEGenericFF
    • OEGenericFF2
    • OEInteraction
    • OEInteractParams
    • OEInterAdaptor
    • OEInterCoulombPotential
    • OEInterMolFunc1
    • OEInterMolFunc2
    • OEInterNonBondPotBase
    • OEInterNonBondPotential
    • OEInterVdwPotential
    • OEMolAdaptor
    • OEMolAdaptor2
    • OEMolFunc
    • OEMolFunc0
    • OEMolFunc1
    • OEMolFunc2
    • OENonBondPotBase
    • OENonBondPotential
    • OENumericMolFunc2
    • OEOutOfPlaneParams
    • OEOutOfPlanePotential
    • OEQuatAdaptor
    • OEScaledMolFunc
    • OEStretchParams
    • OEStretchPotential
    • OESubsetAdaptor
    • OETorAdaptor
    • OETorQuatAdaptor
    • OETorsionParams
    • OETorsionPotential
    • OEVdwParams
    • OEVdwPotential
  • OEMolPotential Constants
    • OEFFParam
    • OEVarType
    • OEFuncType
  • OEConstr Classes
    • OEHarmonicPotential
  • OEMolMMFF Classes
    • OEMMFF
    • OEMMFF94sParams
    • OEMMFFOutOfPlane
    • OEMMFFParams
    • OEMMFFStretchBend
  • OEMolMMFF Functions
    • OEMMFFCalcVdw
  • OEMolSmirnoff Classes
    • OEParsley
    • OEParsleyParams
    • OESage
    • OESageParams
    • OESmirnoff
    • OESmirnoffParams
  • OEMolSmirnoff Constants
    • OESmirnoffType
  • OESheff Classes
    • OESheffield
    • OESheffieldOptions
  • OESheff Constants
    • OESheffieldParamType
  • OEFF Classes
    • OEMMFFIEFF
    • OEMMFFIEFFOptions
    • OEMMFFSheffield
    • OEMMFFSheffieldOptions
    • OEFF14SBParsleyComplex
    • OEFF14SBSageComplex
    • OEFF14SBSmirnoff
    • OEFF14SBSmirnoffParams
    • OEFF14SBSage
    • OEFF14SBSageParams
    • OEFF14SBParsley
    • OEFF14SBParsleyParams
  • OEFF Functions
    • OEClearForceFieldDummyAtom
    • OEClearForceFieldDummyAtoms
    • OEGetMMFFSheffieldFFName
    • OEGetMMFFSheffieldFFType
    • OEIsForceFieldDummyAtom
    • OEIsValidMMFFSheffieldFF
    • OESetForceFieldDummyAtom
    • OEFFGetArch
    • OEFFGetLicensee
    • OEFFGetPlatform
    • OEFFGetRelease
    • OEFFGetSite
    • OEFFGetVersion
    • OEFFIsLicensed
  • OEFF Constants
    • OELigandFFType
    • OEMMFFSheffieldFFType
  • Preliminary API
    • Preliminary OEMolPotential Classes
    • Preliminary OEFF Classes
• Release History
  • OEFF TK 2.5.2
    • Major bug fixes
  • OEFF TK 2.5.1
    • New features
    • Major bug fixes
    • Minor bug fixes
  • OEFF TK 2.5.0
    • New features
    • Major bug fixes
  • OEFF TK 2.4.0
    • New features
    • Minor bug fixes
  • OEFF TK 2.3.1
  • OEFF TK 2.3.0
    • New features
    • Documentation changes
  • OEFF TK 2.2.0
    • New features
    • Major bug fixes
    • Minor bug fixes
  • OEFF TK 2.1.0
    • New features
    • Major bug fixes
    • Documentation changes
  • OEFF TK 2.0.4
  • OEFF TK 2.0.3
    • New features
    • Minor bug fixes
    • Documentation changes
  • OEFF TK 2.0.2
  • OEFF TK 2.0.1
    • New features
    • Minor Bug Fixes
  • OEFF TK 2.0.0
    • Licensing
    • OEFF functionality
    • Objective functions and molecular interactions
    • Force fields
    • Optimizers
    • Adaptors
    • New features