espressopp.interaction.LennardJonesAutoBonds¶
\[V(r) = 4 \varepsilon \left[ \left( \frac{\sigma}{r} \right)^{12} -
\left( \frac{\sigma}{r} \right)^{6} \right]\]
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espressopp.interaction.LennardJonesAutoBonds(epsilon, sigma, cutoff, bondlist, maxcrosslinks)¶ Parameters: - epsilon (real) – (default: 1.0)
- sigma (real) – (default: 1.0)
- cutoff – (default: infinity)
- bondlist – (default: None)
- maxcrosslinks (int) – (default: 2)
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espressopp.interaction.VerletListLennardJonesAutoBonds(vl)¶ Parameters: vl –
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espressopp.interaction.VerletListLennardJonesAutoBonds.getPotential(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
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espressopp.interaction.VerletListLennardJonesAutoBonds.getVerletList()¶ Return type: A Python list of lists.
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espressopp.interaction.VerletListLennardJonesAutoBonds.setPotential(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListAdressLennardJonesAutoBonds(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
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espressopp.interaction.VerletListAdressLennardJonesAutoBonds.setPotential(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListHadressLennardJonesAutoBonds(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
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espressopp.interaction.VerletListHadressLennardJonesAutoBonds.setPotential(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.CellListLennardJonesAutoBonds(stor)¶ Parameters: stor –
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espressopp.interaction.CellListLennardJonesAutoBonds.setPotential(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.FixedPairListLennardJonesAutoBonds(system, vl, potential)¶ Parameters: - system –
- vl –
- potential –
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espressopp.interaction.FixedPairListLennardJonesAutoBonds.setPotential(potential)¶ Parameters: potential –
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class
espressopp.interaction.LennardJonesAutoBonds.LennardJonesAutoBonds¶ The Lennard-Jones auto bonds potential.