1.Previous
3.Next

into van der Waals (first term of summation) and electrostatic (second term of summation) energies.

The form of the van der Waals energy is calculated using the equilibrium distance () and well depth (). The factor of ensures that the equilibrium distance is . The energy is sometimes reformulated in terms of , where , as used e.g. in the implementation of the softcore potentials.

The form of the electrostatic energy used here assumes that the

1.Previous
3.Next