espressopp.interaction.LennardJonesExpand

\[V(r) = 4 \varepsilon \left[ \left( \frac{\sigma}{r} \right)^{12} - \left( \frac{\sigma}{r} \right)^{6} \right]\]
espressopp.interaction.LennardJonesExpand(epsilon, sigma, delta, cutoff, shift)
Parameters:

  • epsilon (real) – (default: 1.0)

  • sigma (real) – (default: 1.0)

  • delta (real) – (default: 0.0)

  • cutoff – (default: infinity)

  • shift – (default: “auto”)

espressopp.interaction.VerletListLennardJonesExpand(vl)
Parameters:

vl

espressopp.interaction.VerletListLennardJonesExpand.getPotential(type1, type2)
Parameters:

  • type1

  • type2

Return type:

espressopp.interaction.VerletListLennardJonesExpand.setPotential(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.CellListLennardJonesExpand(stor)
Parameters:

stor

espressopp.interaction.CellListLennardJonesExpand.setPotential(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.FixedPairListLennardJonesExpand(system, vl, potential)
Parameters:

  • system

  • vl

  • potential

espressopp.interaction.FixedPairListLennardJonesExpand.setPotential(potential)
Parameters:

potential

class espressopp.interaction.LennardJonesExpand.LennardJonesExpand(*args, **kwds)

The LennardJonesExpand potential.