espressopp.interaction.LennardJonesCapped¶
\[V(r) = 4 \varepsilon \left[ \left( \frac{\sigma}{r} \right)^{12} -
\left( \frac{\sigma}{r} \right)^{6} \right]\]
where r is either the distance or the capped distance, depending on which is greater.
-
espressopp.interaction.
LennardJonesCapped
(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.
VerletListLennardJonesCapped
(vl)¶ Parameters: vl –
-
espressopp.interaction.VerletListLennardJonesCapped.
getPotential
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
-
espressopp.interaction.VerletListLennardJonesCapped.
setPotential
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.
VerletListAdressLennardJonesCapped
(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
-
espressopp.interaction.VerletListAdressLennardJonesCapped.
getPotentialAT
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
-
espressopp.interaction.VerletListAdressLennardJonesCapped.
getPotentialCG
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
-
espressopp.interaction.VerletListAdressLennardJonesCapped.
setPotentialAT
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.VerletListAdressLennardJonesCapped.
setPotentialCG
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.
VerletListHadressLennardJonesCapped
(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
-
espressopp.interaction.VerletListHadressLennardJonesCapped.
getPotentialAT
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
-
espressopp.interaction.VerletListHadressLennardJonesCapped.
getPotentialCG
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
-
espressopp.interaction.VerletListHadressLennardJonesCapped.
setPotentialAT
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.VerletListHadressLennardJonesCapped.
setPotentialCG
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.
CellListLennardJonesCapped
(stor)¶ Parameters: stor –
-
espressopp.interaction.CellListLennardJonesCapped.
getPotential
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
-
espressopp.interaction.CellListLennardJonesCapped.
setPotential
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.
FixedPairListLennardJonesCapped
(system, vl, potential)¶ Parameters: - system –
- vl –
- potential –
-
espressopp.interaction.FixedPairListLennardJonesCapped.
getPotential
()¶ Return type:
-
espressopp.interaction.FixedPairListLennardJonesCapped.
setPotential
(potential)¶ Parameters: potential –
-
class
espressopp.interaction.LennardJonesCapped.
LennardJonesCapped
¶ The Lennard-Jones potential.