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