OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::MorseBondType Class Reference

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

#include <MorseBondType.hpp>

Inheritance diagram for OpenMD::MorseBondType:
OpenMD::BondType

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)
 
virtual ~BondType ()
 
RealType getEquilibriumBondLength ()
 
void setEquilibriumBondLength (RealType myR0)
 

Private Attributes

RealType De
 
RealType beta
 

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 64 of file MorseBondType.hpp.

Constructor & Destructor Documentation

◆ MorseBondType()

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

Definition at line 68 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 87 of file MorseBondType.hpp.

References beta, De, and OpenMD::BondType::r0.

◆ getBeta()

RealType OpenMD::MorseBondType::getBeta ( )
inline

Definition at line 83 of file MorseBondType.hpp.

References beta.

◆ getForceConstant()

RealType OpenMD::MorseBondType::getForceConstant ( )
inline

Definition at line 85 of file MorseBondType.hpp.

References beta, and De.

◆ getWellDepth()

RealType OpenMD::MorseBondType::getWellDepth ( )
inline

Definition at line 81 of file MorseBondType.hpp.

References De.

◆ setBeta()

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

Definition at line 74 of file MorseBondType.hpp.

References beta.

◆ setWellDepth()

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

Definition at line 72 of file MorseBondType.hpp.

References De.

◆ setWellDepthAndForceConstant()

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

Definition at line 76 of file MorseBondType.hpp.

References beta, and De.

Member Data Documentation

◆ beta

RealType OpenMD::MorseBondType::beta
private

◆ De

RealType OpenMD::MorseBondType::De
private

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