espressopp.interaction.LennardJonesEnergyCapped

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

where r is either the distance or the capped distance, depending on which is greater.

espressopp.interaction.LennardJonesEnergyCapped(epsilon, sigma, cutoff, caprad, shift)
Parameters:

  • epsilon (real) – (default: 1.0)

  • sigma (real) – (default: 1.0)

  • cutoff – (default: infinity)

  • caprad (real) – (default: 0.0)

  • shift – (default: “auto”)

espressopp.interaction.VerletListLennardJonesEnergyCapped(vl)
Parameters:

vl

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

  • type1

  • type2

Return type:

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

  • type1

  • type2

  • potential

espressopp.interaction.VerletListAdressLennardJonesEnergyCapped(vl, fixedtupleList)
Parameters:

  • vl

  • fixedtupleList

espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.getPotentialAT(type1, type2)
Parameters:

  • type1

  • type2

Return type:

espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.getPotentialCG(type1, type2)
Parameters:

  • type1

  • type2

Return type:

espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.setPotentialAT(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.setPotentialCG(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.VerletListHadressLennardJonesEnergyCapped(vl, fixedtupleList)
Parameters:

  • vl

  • fixedtupleList

espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.getPotentialAT(type1, type2)
Parameters:

  • type1

  • type2

Return type:

espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.getPotentialCG(type1, type2)
Parameters:

  • type1

  • type2

Return type:

espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.setPotentialAT(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.setPotentialCG(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.CellListLennardJonesEnergyCapped(stor)
Parameters:

stor

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

  • type1

  • type2

Return type:

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

  • type1

  • type2

  • potential

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

  • system

  • vl

  • potential

espressopp.interaction.FixedPairListLennardJonesEnergyCapped.getPotential()
Return type:

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

potential

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

The Lennard-Jones potential.