Class ForceFieldMMFF94

constructor

• new ForceFieldMMFF94(
      molecule: Molecule,
      tablename: "MMFF94" | "MMFF94s" | "MMFF94s+",
      options?: ForceFieldMMFF94Options,
  ): ForceFieldMMFF94

  Parameters

  • molecule: Molecule

    The molecule to construct the forcefield on.
  • tablename: "MMFF94" | "MMFF94s" | "MMFF94s+"

    The string name for the Tables to be used. Can be 'MMFF94', 'MMFF94s' or 'MMFF94s+'.
  • Optionaloptions: ForceFieldMMFF94Options

  Returns ForceFieldMMFF94

StaticMMFF94

StaticMMFF94S

StaticMMFF94SPLUS

getTotalEnergy

• getTotalEnergy(): number

  Gets the total energy of the molecule as the sum of the energy terms.

  Returns number

minimise

• minimise(options?: ForceFieldMinimiseOptions): number

  Minimise the current molecule.

  Parameters

  • Optionaloptions: ForceFieldMinimiseOptions

  Returns number

  • Return code, 0 on success.

size

• size(): number

  Returns the total number of atoms in this force field.

  Returns number