espressopp.interaction.LennardJonesAutoBonds

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

  • epsilon (real) – (default: 1.0)

  • sigma (real) – (default: 1.0)

  • cutoff – (default: infinity)

  • bondlist – (default: None)

  • maxcrosslinks (int) – (default: 2)

espressopp.interaction.VerletListLennardJonesAutoBonds(vl)
Parameters:

vl

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

  • type1

  • type2

Return type:

espressopp.interaction.VerletListLennardJonesAutoBonds.getVerletList()
Return type:

A Python list of lists.

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

  • type1

  • type2

  • potential

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

  • vl

  • fixedtupleList

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

  • type1

  • type2

  • potential

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

  • vl

  • fixedtupleList

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

  • type1

  • type2

  • potential

espressopp.interaction.CellListLennardJonesAutoBonds(stor)
Parameters:

stor

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

  • type1

  • type2

  • potential

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

  • system

  • vl

  • potential

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

potential

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

The Lennard-Jones auto bonds potential.