Morse
The Morse potential is an interatomic interaction model that better describes the anharmonicity of real bonds compared to the harmonic potential. It allows bond breaking and is often used for modeling diatomic molecules or metal surfaces.
where:
\(E\) is the well depth (depth of the potential energy minimum)
\(D\) is a parameter controlling the width of the potential
\(r\) is the current distance between the bonded particles
\(r0\) is the equilibrium bond distance
type:
Bond2,Morseparameters:
Nonedata:
id_i:int: Id of one particleid_j:int: Id of the other particler0:real: Equilibrium bond distance \([distance]\)E:real: Well depth \([energy]\)D:real: Bond width \([distance]\)
Example:
"morseBonds":{
"type":["Bond2","Morse"],
"parameters":{},
"labels":["id_i", "id_j", "r0", "E", "D"],
"data":[[0, 1, 1.0, 100.0, 10.0],
[1, 2, 1.1, 100.0, 10.0],
[2, 3, 0.9, 100.0, 10.0]]
}
MorseCommon_D
Morse bonds variant with a common \(D\) parameter for all bonds.
type:
Bond2,MorseCommon_Dparameters:
D:real: Potential width, common for all bonds \([distance]\)
data:
id_i:int: Id of one particleid_j:int: Id of the other particler0:real: Equilibrium bond distance \([distance]\)E:real: Well depth \([energy]\)
Example:
"morseBondsCommonD":{
"type":["Bond2","MorseCommon_D"],
"parameters":{"D":10.0},
"labels":["id_i", "id_j", "r0", "E"],
"data":[[0, 1, 1.0, 100.0],
[1, 2, 1.1, 100.0],
[2, 3, 0.9, 100.0]]
}
MorseCommon_r0_E_D
Morse bonds variant with common parameters (r0, E, and D) for all bonds.
type:
Bond2,MorseCommon_r0_E_Dparameters:
r0:real: Common equilibrium bond distance for all bonds \([distance]\)E:real: Common well depth for all bonds \([energy]\)D:real: Common potential width for all bonds \([distance]\)
data:
id_i:int: Id of one particleid_j:int: Id of the other particle
Example:
"morseBondsCommonR0ED":{
"type":["Bond2","MorseCommon_r0_E_D"],
"parameters":{"r0":1.0,
"E":100.0,
"D":10.0},
"labels":["id_i", "id_j"],
"data":[[0, 1],
[1, 2],
[2, 3]]
}