Force field

• Short range non-bonded interactions
  • Lennard-Jones (LJ) interaction
    • LJForce
  • Shift Lennard-Jones (LJ) interaction
    • SLJForce
  • Linear molecule \(\pi\)-\(\pi\) interaction
    • CenterForce
  • Generalized exponential model
    • GEMForce
  • Lennard-Jones and Ewald (short range) interaction
    • LJEwaldForce
  • Pair interaction
    • LJ9_6 interaction
    • Harmonic repulsion
    • Gaussian repulsion
    • IPL potential
    • Short-range Coulomb potential
    • Script commands
• Bonded interactions
  • Bond stretching
    • Harmonic bond potential
    • FENE bond potential
    • Polynominal bond potential
    • Morse bond potential
  • Angle bending
    • Harmonic angle potential
    • Harmonic cosine angle potential
    • Cosine angle potential
    • LnExp angle potential
  • Dihedral torsion
    • Harmonic dihedral potential (proper)
    • Harmonic dihedral potential (improper)
    • OPLS dihedral potential (proper)
    • Ryckaert-Bellemans potential (proper)
    • Amber potential (proper and improper)
• Numerical interaction
  • Theory description
  • Non-bonded interaction
    • PairForceTable
  • Bond interaction
    • BondForceTable
  • Angle interaction
    • AngleForceTable
  • Dihedral interaction
    • DihedralForceTable
  • Self-defined functions
• Coulomb interaction
  • Ewald summation theory
  • Ewald (short-range)
    • EwaldForce
  • Ewald for DPD (short-range)
    • DPDEwaldForce
  • PPPM (long-range)
    • PPPMForce
  • ENUF (long-range)
    • ENUFForce
• Read force parameters
  • Force field format
  • Use force fields
    • LJCoulombShiftForce
    • LJEwaldForce
    • BondForceHarmonic
    • AngleForceHarmonicCos
    • AngleForceHarmonic
    • DihedralForceAmberCosine
    • DihedralForceHarmonic
    • BondConstraint
    • Vsite
  • Use GROMACS force fields
  • Convert GROMACS files