espressopp.interaction.TabulatedDihedral

Calculates energies and forces for a dihedral tabulated potential. In the tabulated potential file, angles should be in radians, and the file should cover the range -pi radians to +pi radians (-180 to +180 degrees).

Note that this class has only been tested for symmetric tabulated potentials.

espressopp.interaction.TabulatedDihedral(itype, filename)
Parameters:

itype – The interpolation type: 1 - linear, 2 - akima spline, 3 - cubic spline :param filename: The tabulated potential filename. :type itype: int :type filename: str

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

  • system (espressopp.System) – The Espresso++ system object.

  • fql (espressopp.FixedQuadrupleList) – The FixedQuadrupleList.

  • potential (espressopp.interaction.Potential) – The potential.

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

potential (espressopp.interaction.Potential) – The potential object.

espressopp.interaction.FixedQuadrupleListTypesTabulatedDihedral(system, fql)
Parameters:

  • system (espressopp.System) – The Espresso++ system object.

  • ftl (espressopp.FixedQuadrupleList) – The FixedQuadrupleList list.

espressopp.interaction.FixedQuadrupleListTypesTabulatedDihedral(system, ftl)
Parameters:

  • system (espressopp.System) – The Espresso++ system object.

  • ftl (espressopp.FixedQuadrupleList) – The FixedQuadruple list.

espressopp.interaction.FixedQuadrupleListTypesTabulatedDihedral.setPotential(type1, type2, type3, type4, potential)

Defines dihedral potential for interaction between particles of types type1-type2-type3-type4.

Parameters:

  • type1 (int) – Type of particle 1.

  • type2 (int) – Type of particle 2.

  • type3 (int) – Type of particle 3.

  • type4 (int) – Type of particle 4.

  • potential (espressopp.interaction.DihedralPotential) – The potential to set up.

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

The TabulatedDihedral potential.