espressopp.interaction.LennardJonesGeneric¶
This class provides methods to compute forces and energies of a generic Lennard Jones potential with arbitrary integers a and b.
\[V(r) = 4 \varepsilon \left[ \left( \frac{\sigma}{r} \right)^{a} -
\left( \frac{\sigma}{r} \right)^{b} \right]\]
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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”)
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espressopp.interaction.VerletListLennardJonesGeneric(vl)¶ Parameters: vl –
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espressopp.interaction.VerletListLennardJonesGeneric.getPotential(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
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espressopp.interaction.VerletListLennardJonesGeneric.getVerletList()¶ Return type: A Python list of lists.
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espressopp.interaction.VerletListLennardJonesGeneric.setPotential(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListAdressLennardJonesGeneric(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
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espressopp.interaction.VerletListAdressLennardJonesGeneric.setPotentialAT(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListAdressLennardJonesGeneric.setPotentialCG(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListAdressLennardJonesGeneric2(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
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espressopp.interaction.VerletListAdressLennardJonesGeneric2.setPotentialAT(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListAdressLennardJonesGeneric2.setPotentialCG(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListHadressLennardJonesGeneric(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
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espressopp.interaction.VerletListHadressLennardJonesGeneric.setPotentialAT(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListHadressLennardJonesGeneric.setPotentialCG(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListHadressLennardJonesGeneric2(vl, fixedtupleList, KTI)¶ Parameters: - vl –
- fixedtupleList –
- KTI – (default: False)
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espressopp.interaction.VerletListHadressLennardJonesGeneric2.setPotentialAT(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.VerletListHadressLennardJonesGeneric2.setPotentialCG(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.CellListLennardJonesGeneric(stor)¶ Parameters: stor –
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espressopp.interaction.CellListLennardJonesGeneric.setPotential(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
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espressopp.interaction.FixedPairListLennardJonesGeneric(system, vl, potential)¶ Parameters: - system –
- vl –
- potential –
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espressopp.interaction.FixedPairListLennardJonesGeneric.getFixedPairList()¶ Return type: A Python list of lists.
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espressopp.interaction.FixedPairListLennardJonesGeneric.getPotential()¶ Return type:
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espressopp.interaction.FixedPairListLennardJonesGeneric.setFixedPairList(fixedpairlist)¶ Parameters: fixedpairlist –
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espressopp.interaction.FixedPairListLennardJonesGeneric.setPotential(potential)¶ Parameters: potential –
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class
espressopp.interaction.LennardJonesGeneric.LennardJonesGeneric¶ The generic Lennard-Jones potential.