espressopp.interaction.Morse¶
This class provides methods to compute forces and energies of the Morse potential.
\[U = \varepsilon \left(e^{-2 \alpha (r - r_{min})} - 2 e^{-\alpha (r - r_{min})}\right)\]
-
espressopp.interaction.
Morse
(epsilon, alpha, rMin, cutoff, shift)¶ Parameters: - epsilon (real) – (default: 1.0)
- alpha (real) – (default: 1.0)
- rMin (real) – (default: 0.0)
- cutoff – (default: infinity)
- shift – (default: “auto”)
-
espressopp.interaction.
VerletListMorse
(vl)¶ Parameters: vl –
-
espressopp.interaction.VerletListMorse.
getPotential
(type1, type2)¶ Parameters: - type1 –
- type2 –
Return type:
-
espressopp.interaction.VerletListMorse.
setPotential
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.
VerletListAdressMorse
(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
-
espressopp.interaction.VerletListAdressMorse.
setPotentialAT
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.VerletListAdressMorse.
setPotentialCG
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.
VerletListHadressMorse
(vl, fixedtupleList)¶ Parameters: - vl –
- fixedtupleList –
-
espressopp.interaction.VerletListHadressMorse.
setPotentialAT
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.VerletListHadressMorse.
setPotentialCG
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.
CellListMorse
(stor)¶ Parameters: stor –
-
espressopp.interaction.CellListMorse.
setPotential
(type1, type2, potential)¶ Parameters: - type1 –
- type2 –
- potential –
-
espressopp.interaction.
FixedPairListMorse
(system, vl, potential)¶ Parameters: - system –
- vl –
- potential –
-
espressopp.interaction.FixedPairListMorse.
setPotential
(potential)¶ Parameters: potential –
-
class
espressopp.interaction.Morse.
Morse
¶ The Morse potential.