ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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Routines to calculate the Thole damping potential between particle pairs. More...
#include "config/config.hpp"
#include "Particle.hpp"
#include "bonded_interactions/bonded_interaction_data.hpp"
#include "electrostatics/coulomb.hpp"
#include "electrostatics/coulomb_inline.hpp"
#include "nonbonded_interactions/nonbonded_interaction_data.hpp"
#include <utils/Vector.hpp>
#include <cmath>
Go to the source code of this file.
Functions | |
Utils::Vector3d | thole_pair_force (Particle const &p1, Particle const &p2, IA_parameters const &ia_params, Utils::Vector3d const &d, double dist, BondedInteractionsMap const &bonded_ias, Coulomb::ShortRangeForceKernel::kernel_type const *kernel) |
Calculate Thole force. | |
double | thole_pair_energy (Particle const &p1, Particle const &p2, IA_parameters const &ia_params, Utils::Vector3d const &d, double dist, BondedInteractionsMap const &bonded_ias, Coulomb::ShortRangeEnergyKernel::kernel_type const *kernel) |
Calculate Thole energy. | |
Routines to calculate the Thole damping potential between particle pairs.
See [41].
Definition in file thole.hpp.
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inline |
Calculate Thole energy.
Definition at line 67 of file thole.hpp.
References Coulomb::get_coulomb(), BondedInteractionsMap::pair_bond_exists_between(), Thole_Parameters::q1q2, Thole_Parameters::scaling_coeff, and IA_parameters::thole.
Referenced by calc_non_bonded_pair_energy().
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inline |
Calculate Thole force.
Definition at line 44 of file thole.hpp.
References BondedInteractionsMap::pair_bond_exists_between(), Thole_Parameters::q1q2, Thole_Parameters::scaling_coeff, and IA_parameters::thole.
Referenced by add_non_bonded_pair_force(), add_non_bonded_pair_virials(), and Constraints::ShapeBasedConstraint::force().