OpenMD::MorseBondType Class Reference

MorseBondType is a more realistic bond potential. More...

#include <MorseBondType.hpp>

Inheritance diagram for OpenMD::MorseBondType:

Public Member Functions
	MorseBondType (RealType myR0, RealType myD, RealType myBeta)
void	setWellDepth (RealType myD)
void	setBeta (RealType myBeta)
void	setWellDepthAndForceConstant (RealType myD, RealType myK)
RealType	getWellDepth ()
RealType	getBeta ()
RealType	getForceConstant ()
virtual void	calcForce (RealType r, RealType &V, RealType &dVdr)
Public Member Functions inherited from OpenMD::BondType
	BondType (RealType myR0)
RealType	getEquilibriumBondLength ()
void	setEquilibriumBondLength (RealType myR0)

Additional Inherited Members
Protected Attributes inherited from OpenMD::BondType
RealType	r0

Detailed Description

MorseBondType is a more realistic bond potential.

The functional form is given by:

\[ V(r) = D_e (1 - e^{-\beta (r - r_0)})^2 \]

where \(D_e\) is the bond dissociation energy (in kcal / mol), \(\beta\) is an inverse distance parameter related to the force constant. \(\beta = \sqrt{\frac{k}{2 D_e}}\), and \(r_0\) is the equilibrium bond length.

Definition at line 68 of file MorseBondType.hpp.

Constructor & Destructor Documentation

MorseBondType()

OpenMD::MorseBondType::MorseBondType ( RealType myR0, RealType myD, RealType myBeta )

inline

Definition at line 70 of file MorseBondType.hpp.

Member Function Documentation

calcForce()

virtual void OpenMD::MorseBondType::calcForce ( RealType r, RealType & V, RealType & dVdr )

inlinevirtual

Implements OpenMD::BondType.

Definition at line 88 of file MorseBondType.hpp.

getBeta()

RealType OpenMD::MorseBondType::getBeta ( )

inline

Definition at line 84 of file MorseBondType.hpp.

getForceConstant()

RealType OpenMD::MorseBondType::getForceConstant ( )

inline

Definition at line 86 of file MorseBondType.hpp.

getWellDepth()

RealType OpenMD::MorseBondType::getWellDepth ( )

inline

Definition at line 82 of file MorseBondType.hpp.

setBeta()

void OpenMD::MorseBondType::setBeta ( RealType myBeta )

inline

Definition at line 75 of file MorseBondType.hpp.

setWellDepth()

void OpenMD::MorseBondType::setWellDepth ( RealType myD )

inline

Definition at line 73 of file MorseBondType.hpp.

setWellDepthAndForceConstant()

void OpenMD::MorseBondType::setWellDepthAndForceConstant ( RealType myD, RealType myK )

inline

Definition at line 77 of file MorseBondType.hpp.

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

• types/MorseBondType.hpp