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”)
-
espressopp.interaction.
VerletListLennardJonesEnergyCapped
(vl)¶ Parameters: vl –
-
espressopp.interaction.VerletListLennardJonesEnergyCapped.
getPotential
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
-
espressopp.interaction.VerletListLennardJonesEnergyCapped.
setPotential
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.
VerletListAdressLennardJonesEnergyCapped
(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
-
espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.
getPotentialAT
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
-
espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.
getPotentialCG
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
-
espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.
setPotentialAT
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.
setPotentialCG
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.
VerletListHadressLennardJonesEnergyCapped
(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
-
espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.
getPotentialAT
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
-
espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.
getPotentialCG
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
-
espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.
setPotentialAT
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.
setPotentialCG
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.
CellListLennardJonesEnergyCapped
(stor)¶ Parameters: stor –
-
espressopp.interaction.CellListLennardJonesEnergyCapped.
getPotential
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
-
espressopp.interaction.CellListLennardJonesEnergyCapped.
setPotential
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.
FixedPairListLennardJonesEnergyCapped
(system, vl, potential)¶ Parameters: - system –
- vl –
- potential –
-
espressopp.interaction.FixedPairListLennardJonesEnergyCapped.
getPotential
()¶ Return type:
-
espressopp.interaction.FixedPairListLennardJonesEnergyCapped.
setPotential
(potential)¶ Parameters: potential –
-
class
espressopp.interaction.LennardJonesEnergyCapped.
LennardJonesEnergyCapped
¶ The Lennard-Jones potential.