39inline double buck_force_r(
double A,
double B,
double C,
double D,
double r) {
40 return (A * B * exp(-B * r) - 6.0 * C / pow(r, 7) - 4.0 * D / pow(r, 5));
46 double shift,
double r) {
47 return (A * exp(-B * r) - C / pow(r, 6) - D / pow(r, 4) + shift);
double buck_pair_force_factor(IA_parameters const &ia_params, double dist)
Calculate Buckingham force factor.
double buck_pair_energy(IA_parameters const &ia_params, double dist)
Calculate Buckingham energy.
double buck_energy_r(double A, double B, double C, double D, double shift, double r)
Potential Energy due to a Buckingham potential between two particles at interatomic separation r grea...
double buck_force_r(double A, double B, double C, double D, double r)
Resultant Force due to a Buckingham potential between two particles at interatomic separation r great...
This file contains the defaults for ESPResSo.
Various procedures concerning interactions between particles.
Parameters for non-bonded interactions.
Buckingham_Parameters buckingham