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constexpr int | numAtomsInMolecule = 3 |
| The number of atoms in a molecule.
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constexpr int | typeOxygen = 0 |
| The atom type of the oxygen atom.
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constexpr int | typeHydrogen = 1 |
| The atom type of the hydrogen atom.
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constexpr real | chargeOxygen = -0.8476 |
| The charge of the oxygen atom.
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constexpr real | chargeHydrogen = 0.4238 |
| The charge of the hydrogen atom.
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constexpr real | c6Oxygen = 0.0026173456 |
| The LJ C6 parameter of the Oxygen atom.
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constexpr real | c12Oxygen = 2.634129e-06 |
| The LJ C12 parameter of the Oxygen atom.
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