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
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espressopp.interaction.DihedralHarmonicNCos(K, phi0, multiplicity)¶ Parameters: - K (real) – (default: 0.0)
- phi0 (real) – (default: 0.0)
- multiplicity (int) – (default: 1)
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espressopp.interaction.FixedQuadrupleListDihedralHarmonicNCos(system, fql, potential)¶ Parameters: - system –
- fql –
- potential –
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espressopp.interaction.FixedQuadrupleListDihedralHarmonicNCos.getFixedQuadrupleList()¶ Return type: A Python list of lists.
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espressopp.interaction.FixedQuadrupleListDihedralHarmonicNCos.setPotential(potential)¶ Parameters: potential –
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class
espressopp.interaction.DihedralHarmonicNCos.DihedralHarmonicNCos¶ The DihedralHarmonicNCos potential.
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class
espressopp.interaction.DihedralHarmonicNCos.FixedQuadrupleListDihedralHarmonicNCosLocal(system, fql, potential)¶ The (local) DihedralHarmonicNCos interaction using FixedQuadruple lists.