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 –
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()
espressopp.interaction.FixedPairListLennardJonesGeneric.setFixedPairList(fixedpairlist)
Parameters: fixedpairlist –
espressopp.interaction.FixedPairListLennardJonesGeneric.setPotential(potential)
Parameters: potential –
class espressopp.interaction.LennardJonesGeneric.LennardJonesGeneric

The generic Lennard-Jones potential.