BuckinghamInteractionType is one of the basic non-bonded interactions for representing the non-Coulombic contribution in ionic and networked solids like silica and alumina. More...

#include <BuckinghamInteractionType.hpp>

Inheritance diagram for OpenMD::BuckinghamInteractionType:

Public Member Functions
	BuckinghamInteractionType (RealType myA, RealType myB, RealType myC, BuckinghamType myType)

	BuckinghamInteractionType (RealType myA, RealType myB, RealType myC, RealType mySigma, RealType myEpsilon, BuckinghamType myType)

RealType	getA ()

RealType	getB ()

RealType	getC ()

RealType	getSigma ()

RealType	getEpsilon ()

BuckinghamType	getInteractionType ()

Public Member Functions inherited from OpenMD::NonBondedInteractionType
void	setLennardJones ()

bool	isLennardJones ()

void	setMorse ()

bool	isMorse ()

void	setMAW ()

bool	isMAW ()

void	setEAMTable ()

bool	isEAMTable ()

void	setEAMZhou ()

bool	isEAMZhou ()

void	setEAMOxides ()

bool	isEAMOxides ()

bool	isSC ()

void	setSC ()

bool	isMetal ()

void	setRepulsivePower ()

bool	isRepulsivePower ()

void	setMie ()

bool	isMie ()

void	setBuckingham ()

bool	isBuckingham ()

void	setInversePowerSeries ()

bool	isInversePowerSeries ()

void	setAtomTypes (std::pair< AtomType , AtomType > ats)

std::pair< AtomType , AtomType >	getAtomTypes ()

void	addProperty (std::shared_ptr< GenericData > genData)
	Adds property into property map.

void	removeProperty (const std::string &propName)
	Removes property from PropertyMap by name.

std::vector< std::string >	getPropertyNames ()
	Returns all names of properties.

std::vector< std::shared_ptr< GenericData > >	getProperties ()
	Returns all of the properties in PropertyMap.

std::shared_ptr< GenericData >	getPropertyByName (const std::string &propName)
	Returns property.

Additional Inherited Members
Protected Attributes inherited from OpenMD::NonBondedInteractionType
NonBondedInteractionTypeProperties	nbitp

std::pair< AtomType , AtomType >	atomTypes_

Detailed Description

BuckinghamInteractionType is one of the basic non-bonded interactions for representing the non-Coulombic contribution in ionic and networked solids like silica and alumina.

The Traditional form has an exponential-6 form, which diverges to negative infinity at short distances. The modified form corrects the divergence with a short range 30-6 potential.

Traditional:

\[ V = A \exp( -B r) - \frac{C}{r^6} \]

Modified:

\[ V = A \exp( -B r) - \frac{C}{r^6} + 4 \epsilon \left( \left( \frac{\sigma}{r} \right)^{30} - \left( \frac{\sigma}{r} \right)^6 \right) \]

Definition at line 74 of file BuckinghamInteractionType.hpp.

Constructor & Destructor Documentation

◆ BuckinghamInteractionType() [1/2]

OpenMD::BuckinghamInteractionType::BuckinghamInteractionType	(	RealType	myA,
		RealType	myB,
		RealType	myC,
		BuckinghamType	myType )

inline

Definition at line 76 of file BuckinghamInteractionType.hpp.

◆ BuckinghamInteractionType() [2/2]

OpenMD::BuckinghamInteractionType::BuckinghamInteractionType	(	RealType	myA,
		RealType	myB,
		RealType	myC,
		RealType	mySigma,
		RealType	myEpsilon,
		BuckinghamType	myType )