espressopp.interaction.LennardJones

\[V(r) = 4 \varepsilon \left[ \left( \frac{\sigma}{r} \right)^{12} - \left( \frac{\sigma}{r} \right)^{6} \right]\]
espressopp.interaction.LennardJones(epsilon, sigma, cutoff, shift)
Parameters:
  • epsilon (real) – (default: 1.0)
  • sigma (real) – (default: 1.0)
  • cutoff (real or "infinity") – (default: infinity)
  • shift (real or "auto") – (default: “auto”)
espressopp.interaction.VerletListLennardJones(vl)

Defines a verletlist-based interaction using a Lennard-Jones potential.

Parameters:vl (shared_ptr<VerletList>) – Verletlist object
espressopp.interaction.VerletListLennardJones.getPotential(type1, type2)

Gets the LennardJones interaction potential for interacting particles of type1 and type2..

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
Return type:

shared_ptr<LennardJones>
espressopp.interaction.VerletListLennardJones.getVerletList()

Gets the verletlist used in VerletListLennardJones interaction.

Return type:shared_ptr<VerletList>
espressopp.interaction.VerletListLennardJones.setPotential(type1, type2, potential)

Sets the LennardJones interaction potential for interacting particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListAdressLennardJones(vl, fixedtupleList)

Defines a verletlist-based AdResS interaction using a LennardJones potential for the AT and a tabulated potential for the CG interaction.

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListAdressLennardJones.setPotentialAT(type1, type2, potential)

Sets the LennardJones interaction potential for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListAdressLennardJones.setPotentialCG(type1, type2, potential)

Sets the Tabulated interaction potential for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<Tabulated>) – tabulated interaction potential object
espressopp.interaction.VerletListAdressLennardJones2(vl, fixedtupleList)

Defines a verletlist-based AdResS interaction using a LennardJones potential for both the AT and the CG interaction.

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListAdressLennardJones2.setPotentialAT(type1, type2, potential)

Sets the LennardJones interaction potential for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListAdressLennardJones2.setPotentialCG(type1, type2, potential)

Sets the LennardJones interaction potential for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListAdressLennardJonesHarmonic(vl, fixedtupleList)

Defines a verletlist-based AdResS interaction using a LennardJones potential for the AT and a Harmonic potential for the CG interaction.

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListAdressLennardJonesHarmonic.setPotentialAT(type1, type2, potential)

Sets the LennardJones interaction potential for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListAdressLennardJonesHarmonic.setPotentialCG(type1, type2, potential)

Sets the Harmonic interaction potential for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<Harmonic>) – Harmonic potential object
espressopp.interaction.VerletListHadressLennardJones(vl, fixedtupleList)

Defines a verletlist-based H-AdResS interaction using a LennardJones potential for the AT and a tabulated potential for the CG interaction.

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListHadressLennardJones.setPotentialAT(type1, type2, potential)

Sets the LennardJones interaction potential for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListHadressLennardJones.setPotentialCG(type1, type2, potential)

Sets the Tabulated interaction potential for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<Tabulated>) – tabulated interaction potential object
espressopp.interaction.VerletListHadressLennardJones2(vl, fixedtupleList)

Defines a verletlist-based H-AdResS interaction using a LennardJones potential for both the AT and the CG interaction.

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListHadressLennardJones2.setPotentialAT(type1, type2, potential)

Sets the LennardJones interaction potential for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListHadressLennardJones2.setPotentialCG(type1, type2, potential)

Sets the LennardJones interaction potential for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListHadressLennardJonesHarmonic(vl, fixedtupleList)

Defines a verletlist-based H-AdResS interaction using a LennardJones potential for the AT and a Harmonic potential for the CG interaction.

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListHadressLennardJonesHarmonic.setPotentialAT(type1, type2, potential)

Sets the LennardJones interaction potential for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListHadressLennardJonesHarmonic.setPotentialCG(type1, type2, potential)

Sets the Harmonic interaction potential for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<Harmonic>) – Harmonic potential object
espressopp.interaction.CellListLennardJones(stor)

Defines a CellList-based interaction using a LennardJones potential.

Parameters:stor (shared_ptr <storage::Storage>) – storage object
espressopp.interaction.CellListLennardJones.setPotential(type1, type2, potential)

Sets the LennardJones interaction potential for interacting particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.FixedPairListLennardJones(system, vl, potential)

Defines a FixedPairList-based interaction using a LennardJones potential.

Parameters:
  • system (shared_ptr<System>) – system object
  • vl (shared_ptr<FixedPairList>) – FixedPairList object
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.FixedPairListLennardJones.getFixedPairList()

Gets the FixedPairList.

Return type:shared_ptr<FixedPairList>
espressopp.interaction.FixedPairListLennardJones.getPotential()

Gets the LennardJones interaction potential.

Return type:shared_ptr<LennardJones>
espressopp.interaction.FixedPairListLennardJones.setFixedPairList(fixedpairlist)

Sets the FixedPairList.

Parameters:fixedpairlist (shared_ptr<FixedPairList>) – FixedPairList object
espressopp.interaction.FixedPairListLennardJones.setPotential(potential)

Sets the LennardJones interaction potential.

Parameters:potential (shared_ptr<LennardJones>) – tabulated potential object
espressopp.interaction.VerletListAdressATLennardJones(vl, fixedtupleList)

Defines only the AT part of a verletlist-based AdResS interaction using a LennardJones potential for the AT interaction.

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListAdressATLennardJones.setPotential(type1, type2, potential)

Sets the AT potential in VerletListAdressATLennardJones interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListAdressATLennardJones.getPotential(type1, type2)

Gets the AT potential in VerletListAdressATLennardJones interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
Return type:

shared_ptr<LennardJones>
espressopp.interaction.VerletListAdressATLennardJones.getVerletList()

Gets the verletlist used in VerletListAdressATLennardJones interaction.

Return type:shared_ptr<VerletListAdress>
espressopp.interaction.VerletListHadressATLennardJones(vl, fixedtupleList)

Defines only the AT part of a verletlist-based H-AdResS interaction using a LennardJones potential for the AT interaction.

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListHadressATLennardJones.setPotential(type1, type2, potential)

Sets the AT potential in VerletListHadressATLennardJones interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListHadressATLennardJones.getPotential(type1, type2)

Gets the AT potential in VerletListHadressATLennardJones interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
Return type:

shared_ptr<LennardJones>
espressopp.interaction.VerletListHadressATLennardJones.getVerletList()

Gets the verletlist used in VerletListHadressATLennardJones interaction.

Return type:shared_ptr<VerletListAdress>
espressopp.interaction.VerletListAdressCGLennardJones(vl, fixedtupleList)

Defines only the CG part of a verletlist-based AdResS interaction using a LennardJones potential for the CG interaction. It’s defined as a “NonbondedSlow” interaction (which multiple time stepping integrators can make use of).

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListAdressCGLennardJones.setPotential(type1, type2, potential)

Sets the CG potential in VerletListAdressCGLennardJones interaction for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListAdressCGLennardJones.getPotential(type1, type2)

Gets the CG potential in VerletListAdressCGLennardJones interaction for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
Return type:

shared_ptr<LennardJones>
espressopp.interaction.VerletListAdressCGLennardJones.getVerletList()

Gets the verletlist used in VerletListAdressCGLennardJones interaction.

Return type:shared_ptr<VerletListAdress>
espressopp.interaction.VerletListHadressCGLennardJones(vl, fixedtupleList)

Defines only the CG part of a verletlist-based H-AdResS interaction using a LennardJones potential for the CG interaction. It’s defined as a “NonbondedSlow” interaction (which multiple time stepping integrators can make use of).

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListHadressCGLennardJones.setPotential(type1, type2, potential)

Sets the CG potential in VerletListHadressCGLennardJones interaction for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListHadressCGLennardJones.getPotential(type1, type2)

Gets the CG potential in VerletListHadressCGLennardJones interaction for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
Return type:

shared_ptr<LennardJones>
espressopp.interaction.VerletListHadressCGLennardJones.getVerletList()

Gets the verletlist used in VerletListHadressCGLennardJones interaction.

Return type:shared_ptr<VerletListAdress>
espressopp.interaction.VerletListAdressATLenJonesReacFieldGen(vl, fixedtupleList)

Defines only the AT part of a verletlist-based AdResS interaction using both a LennardJones potential and a ReactionFieldGeneralized potential for the AT interaction (this is implemented with a separate template to avoid looping twice over the particle pairs when using both a Lennard Jones and an electrostatic interaction).

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListAdressATLenJonesReacFieldGen.setPotential1(type1, type2, potential)

Sets the LennardJones AT potential in VerletListAdressATLenJonesReacFieldGen interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListAdressATLenJonesReacFieldGen.setPotential2(type1, type2, potential)

Sets the ReactionFieldGeneralized AT potential in VerletListAdressATLenJonesReacFieldGen interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object
espressopp.interaction.VerletListHadressATLenJonesReacFieldGen(vl, fixedtupleList)

Defines only the AT part of a verletlist-based H-AdResS interaction using both a LennardJones potential and a ReactionFieldGeneralized potential for the AT interaction (this is implemented with a separate template to avoid looping twice over the particle pairs when using both a Lennard Jones and an electrostatic interaction).

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListHadressATLenJonesReacFieldGen.setPotential1(type1, type2, potential)

Sets the LennardJones AT potential in VerletListHadressATLenJonesReacFieldGen interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListHadressATLenJonesReacFieldGen.setPotential2(type1, type2, potential)

Sets the ReactionFieldGeneralized AT potential in VerletListHadressATLenJonesReacFieldGen interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object
espressopp.interaction.VerletListAdressATLJReacFieldGenTab(vl, fixedtupleList)

Defines a verletlist-based AdResS interaction using both a LennardJones potential and a ReactionFieldGeneralized potential for the AT interaction and a Tabulated potential for the CG interaction (this is implemented with a separate template to avoid looping repeatedly over the particle pairs when using several interactions).

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListAdressATLJReacFieldGenTab.setPotentialAT1(type1, type2, potential)

Sets the LennardJones AT potential in VerletListAdressATLJReacFieldGenTab interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListAdressATLJReacFieldGenTab.setPotentialAT2(type1, type2, potential)

Sets the ReactionFieldGeneralized AT potential in VerletListAdressATLJReacFieldGenTab interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object
espressopp.interaction.VerletListAdressATLJReacFieldGenTab.setPotentialCG(type1, type2, potential)

Sets the Tabulated CG potential in VerletListAdressATLJReacFieldGenTab interaction for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<Tabulated>) – tabulated interaction potential object
espressopp.interaction.VerletListHadressATLJReacFieldGenTab(vl, fixedtupleList)

Defines a verletlist-based H-AdResS interaction using both a LennardJones potential and a ReactionFieldGeneralized potential for the AT interaction and a Tabulated potential for the CG interaction (this is implemented with a separate template to avoid looping repeatedly over the particle pairs when using several interactions).

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListHadressATLJReacFieldGenTab.setPotentialAT1(type1, type2, potential)

Sets the LennardJones AT potential in VerletListHadressATLJReacFieldGenTab interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListHadressATLJReacFieldGenTab.setPotentialAT2(type1, type2, potential)

Sets the ReactionFieldGeneralized AT potential in VerletListHadressATLJReacFieldGenTab interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object
espressopp.interaction.VerletListHadressATLJReacFieldGenTab.setPotentialCG(type1, type2, potential)

Sets the Tabulated CG potential in VerletListHadressATLJReacFieldGenTab interaction for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<Tabulated>) – tabulated interaction potential object
espressopp.interaction.VerletListAdressATLJReacFieldGenHarmonic(vl, fixedtupleList)

Defines a verletlist-based AdResS interaction using both a LennardJones potential and a ReactionFieldGeneralized potential for the AT interaction and a Harmonic potential for the CG interaction (this is implemented with a separate template to avoid looping repeatedly over the particle pairs when using several interactions).

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListAdressATLJReacFieldGenHarmonic.setPotentialAT1(type1, type2, potential)

Sets the LennardJones AT potential in VerletListAdressATLJReacFieldGenHarmonic interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListAdressATLJReacFieldGenHarmonic.setPotentialAT2(type1, type2, potential)

Sets the ReactionFieldGeneralized AT potential in VerletListAdressATLJReacFieldGenHarmonic interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object
espressopp.interaction.VerletListAdressATLJReacFieldGenHarmonic.setPotentialCG(type1, type2, potential)

Sets the Harmonic CG potential in VerletListAdressATLJReacFieldGenHarmonic interaction for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<Harmonic>) – Harmonic potential object
espressopp.interaction.VerletListHadressATLJReacFieldGenHarmonic(vl, fixedtupleList)

Defines a verletlist-based H-AdResS interaction using both a LennardJones potential and a ReactionFieldGeneralized potential for the AT interaction and a Harmonic potential for the CG interaction (this is implemented with a separate template to avoid looping repeatedly over the particle pairs when using several interactions).

Parameters:
  • vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
  • fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
espressopp.interaction.VerletListHadressATLJReacFieldGenHarmonic.setPotentialAT1(type1, type2, potential)

Sets the LennardJones AT potential in VerletListHadressATLJReacFieldGenHarmonic interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<LennardJones>) – LennardJones potential object
espressopp.interaction.VerletListHadressATLJReacFieldGenHarmonic.setPotentialAT2(type1, type2, potential)

Sets the ReactionFieldGeneralized AT potential in VerletListHadressATLJReacFieldGenHarmonic interaction for interacting AT particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object
espressopp.interaction.VerletListHadressATLJReacFieldGenHarmonic.setPotentialCG(type1, type2, potential)

Sets the Harmonic CG potential in VerletListHadressATLJReacFieldGenHarmonic interaction for interacting CG particles of type1 and type2.

Parameters:
  • type1 (int) – particle type 1
  • type2 (int) – particle type 2
  • potential (shared_ptr<Harmonic>) – Harmonic potential object
class espressopp.interaction.LennardJones.LennardJones

The Lennard-Jones potential.