Force Fields

• Introduction to the DL_POLY_5 Force Field
• The Intramolecular Potential Functions
  • Bond Potentials
  • Distance Restraints
  • Valence Angle Potentials
  • Angular Restraints
  • Dihedral Angle Potentials
  • Improper Dihedral Angle Potentials
  • Torsional Restraints
  • Inversion Angle Potentials
  • The Calcite Four-Body Potential
  • Inversional Restraints
  • Tethering Forces
• The Intermolecular Potential Functions
  • Short Ranged (van der Waals) Potentials
  • Metal Potentials
  • Tersoff Potentials
  • Three-Body Potentials
  • Four-Body Potentials
• Long Ranged Electrostatic (coulombic) Potentials
  • Default (Point Charges) Electrostatics
  • Multipolar Electrostatics
• Polarisation Shell Models
  • CHARMM Shell Model Self-Induction
  • Dynamical (Adiabatic Shells) Shell Model
  • Relaxed (Massless Shells) Model
  • Breathing Shell Model Extension
  • Further Notes
• External Fields
• Treatment of Frozen Atoms, Rigid Body and Core-Shell Units
• Tabulation and interpolation in the treatment of intermolecular interactions
• Free Energy Capabilities via the PLUMED plugin
• Open Knowledgebase of Interatomic Models - OpenKIM
  • Reliability
  • Reproducibility
  • Citation of OpenKIM IMs