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(*args, **kwds)

The Morse potential.