OpenMD 3.0
Molecular Dynamics in the Open
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MorseInteractionType is one of the basic non-bonded interactions. More...
#include <MorseInteractionType.hpp>
Public Member Functions | |
MorseInteractionType (RealType myD0, RealType myBeta0, RealType myR0, MorseType myType) | |
RealType | getD () |
RealType | getBeta () |
RealType | getR () |
MorseType | 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_ |
MorseInteractionType is one of the basic non-bonded interactions.
RepulsiveMorse:
\[ V = D_0 \exp(-2 * \beta_0 (r-r_0)) \]
ShiftedMorse:
\[ V = D_0 \exp(-\beta_0 (r - r_0)) * (\exp(-\beta_0 (r - r_0)) - 2) \]
Definition at line 67 of file MorseInteractionType.hpp.
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Definition at line 69 of file MorseInteractionType.hpp.
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Definition at line 80 of file MorseInteractionType.hpp.
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Definition at line 78 of file MorseInteractionType.hpp.
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Definition at line 84 of file MorseInteractionType.hpp.
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Definition at line 82 of file MorseInteractionType.hpp.