Ashbaugh-Hatch pair potential. More...

#include <potentials.h>

Inheritance diagram for Faunus::pairpotential::AshbaughHatch:

Collaboration diagram for Faunus::pairpotential::AshbaughHatch:

Public Member Functions
	AshbaughHatch (const std::string &name="ashbaugh-hatch", const std::string &cite="doi:10.1063/1.2895747", CombinationRuleType combination_rule=CombinationRuleType::LORENTZ_BERTHELOT)

double	operator() (const Particle &a, const Particle &b, double squared_distance, [[maybe_unused]] const Point &b_towards_a) const override

Point	force (const Particle &a, const Particle &b, double squared_distance, const Point &b_towards_a) const override
	Force on particle a due to particle b. More...

Public Member Functions inherited from Faunus::pairpotential::MixerPairPotentialBase
	MixerPairPotentialBase (const std::string &name=std::string(), const std::string &cite=std::string(), CombinationRuleType combination_rule=CombinationRuleType::UNDEFINED, bool isotropic=true)

void	from_json (const json &j) override

void	to_json (json &j) const override

Public Member Functions inherited from Faunus::pairpotential::PairPotential
virtual double	operator() (const Particle &particle_a, const Particle &particle_b, double squared_distance, const Point &b_towards_a) const =0
	Pair energy between two particles. More...

Protected Member Functions
void	initPairMatrices () override
	potential-specific initialization of parameter matrices

void	extractorsFromJson (const json &j) override
	potential-specific assignment of coefficient extracting functions

Protected Member Functions inherited from Faunus::pairpotential::MixerPairPotentialBase
void	init ()
	initialize the potential when data, e.g., atom parameters, are available

Protected Member Functions inherited from Faunus::pairpotential::PairPotential
	PairPotential (std::string name=std::string(), std::string cite=std::string(), bool isotropic=true)

Protected Attributes
TPairMatrixPtr	sigma_squared
	σ_ij²

TPairMatrixPtr	epsilon_quadruple
	4 * ε_ij

TPairMatrixPtr	epsilon
	ε_ij.

TPairMatrixPtr	lambda
	λ_ij (hydrophobicity parameter)

Protected Attributes inherited from Faunus::pairpotential::MixerPairPotentialBase
CombinationRuleType	combination_rule

std::shared_ptr< std::vector< CustomInteractionData > >	custom_pairs

json	json_extra_params
	pickled extra parameters like a coefficient names mapping

Additional Inherited Members
Public Attributes inherited from Faunus::pairpotential::PairPotential
std::string	name
	unique name per polymorphic call; used in FunctorPotential::combinePairPotentials

std::string	cite
	Typically a short-doi litterature reference.

bool	isotropic = true
	true if pair-potential is independent of particle orientation

std::function< double(const Particle &)>	selfEnergy = nullptr
	self energy of particle (kT)

Detailed Description

Ashbaugh-Hatch pair potential.

The Ashbaugh-Hatch potential is a modified Lennard-Jones potential with a hydrophobicity parameter λ ∈ [0,1]:

\[ V_{AH}(r) = \begin{cases} V_{LJ}(r) + \epsilon(1 - \lambda), & r \leq 2^{1/6}\sigma \\ \lambda V_{LJ}(r), & r > 2^{1/6}\sigma \end{cases} \]

where \( V_{LJ}(r) = 4\epsilon[(\sigma/r)^{12} - (\sigma/r)^6] \).

Mixing rules (Lorentz-Berthelot + arithmetic for λ):

Reference: Ashbaugh & Hatch, J. Chem. Phys. 128, 154115 (2008) https://doi.org/10.1063/1.2895747

Member Function Documentation

Point Faunus::pairpotential::AshbaughHatch::force	(	const Particle &	a,
		const Particle &	b,
		double	squared_distance,
		const Point &	b_towards_a
	)		const

inlineoverridevirtual

Force on particle a due to particle b.

Calculates force on particle a due to another particle, b.

Parameters

Parameters

The documentation for this class was generated from the following files: