UniformLennardJones

UniformLennardJonesPotential #

The well-known Lennard-Jones potential.

\[U(r) = 4\epsilon \left[\left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^6\right]\]

It is a special case where all the particles has the same parameter.

Example #

[[forcefields.global]]
interaction = "Pair"
potential   = "UniformLennardJones"
ignore.molecule = "Nothing"
ignore.particles_within.bond    = 3
ignore.particles_within.contact = 1
spatial_partition = {type = "CellList", margin = 0.2}

cutoff  = 2.5
sigma   = 2.0
epsilon = 0.5
parameters = [
    {index = 0, offset = 100}, # to control which particle participates
]

Input Reference #

  • cutoff: Floating (Optional. By default, 2.5.)
    • The cutoff distance relative to the maximum \(\sigma_{ij}\) .
  • index: Integer
    • The index of the particle.
  • offset: Integer (ptional. By default, 0.)
    • Offset of the index.
  • sigma: Floating
    • It determines the effective particle size.
  • epsilon: Integer
    • It determines the strength of the potential.

For other values, see Pair.