Electrostatics

• Permanent Multipole
  • Definitions and Units
  • Energy Torque 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

Integrators and Ensembles Permanent Multipole