LennardJones

LennardJonesWallPotential #

It is a 6-12 Lennard Jones potential between particle and a spatial structure.

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

Example #

[[forcefields.external]]
interaction    = "Distance"
potential      = "LennardJonesWall"
shape.name     = "AxisAlignedPlane"
shape.axis     = "X"
shape.position = 0.0
shape.margin   = 0.5

parameters  = [
    {index = 0, sigma = 1.0, epsilon = 0.1},
    # ...
]

Input Reference #

  • sigma: Floating
    • It determines the effective size of the particle.
  • epsilon: Floating
    • It determines the strength of the potential.