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Tinker-GPU User Manual

  • Introduction
  • Installation
  • Tutorials
  • Features & Methods
  • Electrostatics
    • Keywords
    • References
    • Index Page
  • GitHub
  • Twitter
  • Introduction
  • Installation
  • Tutorials
  • Features & Methods
  • Electrostatics
  • Keywords
  • References
  • Index Page
  • GitHub
  • Twitter

Section Navigation

  • Permanent Multipole
  • Induced Dipole
  • Quasi-Internal Frame
  • Electrostatics

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

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Permanent Multipole

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