PyCAC assumes the use of the following defined molecular units:

  • The unit of time is 101210^{-12} seconds (i.e., picoseconds)
  • The unit of length is 101010^{-10} meters (i.e., Angstroms)
  • The unit of mass is 1.66053904×10271.66053904\times 10^{-27} kilograms (i.e., Daltons - unified atomic mass units)
  • The unit of energy is 1.602176565×10191.602176565\times 10^{-19} Joules (i.e., eV)
  • The unit of force is 1.602176565×1091.602176565\times 10^{-9} Newtons (i.e., eV/Angstrom)
  • The unit of pressure is 10910^9 Pascales (i.e., GPa)

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