OpenMD 3.0
Molecular Dynamics in the Open
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MorseBondType is a more realistic bond potential. More...
#include <MorseBondType.hpp>
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 |
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.
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Definition at line 70 of file MorseBondType.hpp.
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Implements OpenMD::BondType.
Definition at line 88 of file MorseBondType.hpp.
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Definition at line 84 of file MorseBondType.hpp.
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Definition at line 86 of file MorseBondType.hpp.
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Definition at line 82 of file MorseBondType.hpp.
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Definition at line 75 of file MorseBondType.hpp.
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Definition at line 73 of file MorseBondType.hpp.
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Definition at line 77 of file MorseBondType.hpp.