espressopp.interaction.LennardJonesEnergyCapped¶
\[V(r) = 4 \varepsilon \left[ \left( \frac{\sigma}{r} \right)^{12} -
\left( \frac{\sigma}{r} \right)^{6} \right]\]
where r is either the distance or the capped distance, depending on which is greater.
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espressopp.interaction.LennardJonesEnergyCapped(epsilon, sigma, cutoff, caprad, shift)¶ Parameters: - epsilon (real) – (default: 1.0)
- sigma (real) – (default: 1.0)
- cutoff – (default: infinity)
- caprad (real) – (default: 0.0)
- shift – (default: “auto”)
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espressopp.interaction.VerletListLennardJonesEnergyCapped(vl)¶ Parameters: vl –
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espressopp.interaction.VerletListLennardJonesEnergyCapped.getPotential(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
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espressopp.interaction.VerletListLennardJonesEnergyCapped.setPotential(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListAdressLennardJonesEnergyCapped(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
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espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.getPotentialAT(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
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espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.getPotentialCG(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
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espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.setPotentialAT(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.setPotentialCG(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListHadressLennardJonesEnergyCapped(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
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espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.getPotentialAT(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
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espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.getPotentialCG(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
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espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.setPotentialAT(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.setPotentialCG(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.CellListLennardJonesEnergyCapped(stor)¶ Parameters: stor –
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espressopp.interaction.CellListLennardJonesEnergyCapped.getPotential(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
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espressopp.interaction.CellListLennardJonesEnergyCapped.setPotential(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.FixedPairListLennardJonesEnergyCapped(system, vl, potential)¶ Parameters: - system –
- vl –
- potential –
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espressopp.interaction.FixedPairListLennardJonesEnergyCapped.getPotential()¶ Return type:
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espressopp.interaction.FixedPairListLennardJonesEnergyCapped.setPotential(potential)¶ Parameters: potential –
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class
espressopp.interaction.LennardJonesEnergyCapped.LennardJonesEnergyCapped¶ The Lennard-Jones potential.