Coulomb

class Coulomb : public feasst::ModelTwoBody

Compute energy between two point charges, \(q_i\) and \(q_j\) with a plain Coulomb potential.

\(U = q_i q_j \chi/r\)

where \(r\) is the separation distance, and \(\chi\) is the charge conversion factor assuming the following units:

  1. length: Angstroms

  2. energy: kJ/mol

  3. charge: elementary

Avoid Coulomb explosion by returning a large number when \(r\) is near zero.

Public Functions

void precompute(const ModelParams &existing)

Precompute model parameters based on existing model parameters.

void serialize(std::ostream &ostr) const

Output a serialized version of the existing model.