Force Fields

• Valence Terms
  • Bond Stretching
  • Angle Bending
  • Stretch-Bend Coupling
  • Urey-Bradley Potential
  • Angle-Angle Coupling
  • Out-of-Plane Bending
  • Improper Dihedral
  • Improper Torsion
  • Torsional Angle
  • Pi-Orbital Torsional Angle
  • Stretch-Torsion Coupling
  • Angle-Torsion Coupling
  • Torsion-Torsion Coupling
• Van der Waals
• Permanent Multipole
  • Definitions and Units
  • Energy, Torque, and Gradient
• Induced Dipole
  • Energy
  • Gradient
  • Conjugate Gradient
  • Polarization Model: AMOEBA (Thole Damping 2)
• Quasi-Internal Frame
  • Rotation Matrix
  • Multipole Interaction in QI Frame
  • Details
    • Charge Terms
    • Dipole Terms
    • Quadrupole Terms

Installation Valence Terms