espressopp.interaction.LennardJonesExpand¶
\[V(r) = 4 \varepsilon \left[ \left( \frac{\sigma}{r} \right)^{12} -
\left( \frac{\sigma}{r} \right)^{6} \right]\]
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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”)
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espressopp.interaction.
VerletListLennardJonesExpand
(vl)¶ Parameters: vl –
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espressopp.interaction.VerletListLennardJonesExpand.
getPotential
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
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espressopp.interaction.VerletListLennardJonesExpand.
setPotential
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.
CellListLennardJonesExpand
(stor)¶ Parameters: stor –
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espressopp.interaction.CellListLennardJonesExpand.
setPotential
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.
FixedPairListLennardJonesExpand
(system, vl, potential)¶ Parameters: - system –
- vl –
- potential –
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espressopp.interaction.FixedPairListLennardJonesExpand.
setPotential
(potential)¶ Parameters: potential –
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class
espressopp.interaction.LennardJonesExpand.
LennardJonesExpand
¶ The LennardJonesExpand potential.