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

The LennardJonesExpand potential.