espressopp.interaction.DihedralHarmonicNCos

The dihedral harmonic potential

\[U(\phi_{ijkl}) = K[1+cos(N\cdot\phi_{ijkl} - \phi_0)]\]

where the K is a constant, the angles should be provided in radians. The N is a multiplicity.

Reference: http://www.uark.edu/ua/fengwang/DLPOLY2/node49.html

espressopp.interaction.DihedralHarmonicNCos(K, phi0, multiplicity)
Parameters:

  • K (real) – (default: 0.0)

  • phi0 (real) – (default: 0.0)

  • multiplicity (int) – (default: 1)

espressopp.interaction.FixedQuadrupleListDihedralHarmonicNCos(system, fql, potential)
Parameters:

  • system

  • fql

  • potential

espressopp.interaction.FixedQuadrupleListDihedralHarmonicNCos.getFixedQuadrupleList()
Return type:

A Python list of lists.

espressopp.interaction.FixedQuadrupleListDihedralHarmonicNCos.setPotential(potential)
Parameters:

potential

class espressopp.interaction.DihedralHarmonicNCos.DihedralHarmonicNCos(*args, **kwds)

The DihedralHarmonicNCos potential.

class espressopp.interaction.DihedralHarmonicNCos.FixedQuadrupleListDihedralHarmonicNCosLocal(system, fql, potential)

The (local) DihedralHarmonicNCos interaction using FixedQuadruple lists.

getFixedQuadrupleList((interaction_FixedQuadrupleListDihedralHarmonicNCos)arg1) → FixedQuadrupleList :
C++ signature :

std::shared_ptr<espressopp::FixedQuadrupleList> getFixedQuadrupleList(espressopp::interaction::FixedQuadrupleListInteractionTemplate<espressopp::interaction::DihedralHarmonicNCos> {lvalue})

setPotential((interaction_FixedQuadrupleListDihedralHarmonicNCos)arg1, (interaction_DihedralHarmonicNCos)arg2) → None :
C++ signature :

void setPotential(espressopp::interaction::FixedQuadrupleListInteractionTemplate<espressopp::interaction::DihedralHarmonicNCos> {lvalue},std::shared_ptr<espressopp::interaction::DihedralHarmonicNCos>)