espressopp.interaction.LennardJonesGeneric

This class provides methods to compute forces and energies of a generic Lennard Jones potential with arbitrary integers a and b.

\[V(r) = 4 \varepsilon \left[ \left( \frac{\sigma}{r} \right)^{a} - \left( \frac{\sigma}{r} \right)^{b} \right]\]
espressopp.interaction.LennardJonesGeneric(epsilon, sigma, a, b, cutoff, shift)
Parameters:

  • epsilon (real) – (default: 1.0)

  • sigma (real) – (default: 1.0)

  • a (int) – (default: 12)

  • b (int) – (default: 6)

  • cutoff – (default: infinity)

  • shift – (default: “auto”)

espressopp.interaction.VerletListLennardJonesGeneric(vl)
Parameters:

vl

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

  • type1

  • type2

Return type:

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

A Python list of lists.

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

  • type1

  • type2

  • potential

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

  • vl

  • fixedtupleList

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

  • type1

  • type2

  • potential

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

  • type1

  • type2

  • potential

espressopp.interaction.VerletListAdressLennardJonesGeneric2(vl, fixedtupleList)
Parameters:

  • vl

  • fixedtupleList

espressopp.interaction.VerletListAdressLennardJonesGeneric2.setPotentialAT(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.VerletListAdressLennardJonesGeneric2.setPotentialCG(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

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

  • vl

  • fixedtupleList

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

  • type1

  • type2

  • potential

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

  • type1

  • type2

  • potential

espressopp.interaction.VerletListHadressLennardJonesGeneric2(vl, fixedtupleList, KTI)
Parameters:

  • vl

  • fixedtupleList

  • KTI – (default: False)

espressopp.interaction.VerletListHadressLennardJonesGeneric2.setPotentialAT(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.VerletListHadressLennardJonesGeneric2.setPotentialCG(type1, type2, potential)
Parameters:

  • type1

  • type2

  • potential

espressopp.interaction.CellListLennardJonesGeneric(stor)
Parameters:

stor

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

  • type1

  • type2

  • potential

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

  • system

  • vl

  • potential

espressopp.interaction.FixedPairListLennardJonesGeneric.getFixedPairList()
Return type:

A Python list of lists.

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

espressopp.interaction.FixedPairListLennardJonesGeneric.setFixedPairList(fixedpairlist)
Parameters:

fixedpairlist

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

potential

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

The generic Lennard-Jones potential.