Class ForceFieldMMFF94

constructor

• new ForceFieldMMFF94(molecule, tablename, options?): 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+'.

  • Optional options: IForceFieldMMFF94Options

  Returns ForceFieldMMFF94

Static MMFF94

Static MMFF94S

Static MMFF94SPLUS

getOCL

• getOCL(): any

• Returns the OCL object.

  Returns any

getTotalEnergy

• getTotalEnergy(): number

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

  Returns number

minimise

• minimise(options?): number

• Minimise the current molecule.

  Parameters

  • Optional options: IForceFieldMinimiseOptions

  Returns number

  • Return code, 0 on success.

size

• size(): number

• Returns the total number of atoms in this force field.

  Returns number