espressopp.interaction.MirrorLennardJones¶
This class provides methods to compute forces and energies of the Mirror Lennard-Jones potential.
\[V(r) = V_{LJ}(r_m - |r-r_m|)\]
where \(V_{LJ}\) is the 6-12 purely repulsive Lennard-Jones potential. This potential is introduced in R.L.C. Akkermans, S. Toxvaerd and & W. J. Briels. Molecular dynamics of polymer growth. The Journal of Chemical Physics, 1998, 109, 2929-2940.
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espressopp.interaction.MirrorLennardJones(epsilon, sigma)¶ Parameters: - epsilon (real) – (default: 1.0)
- sigma (real) – (default: 0.0)
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espressopp.interaction.FixedPairListMirrorLennardJones(system, vl, potential)¶ Parameters: - system –
- vl –
- potential –
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espressopp.interaction.FixedPairListMirrorLennardJones.getFixedPairList()¶ Return type: A Python list of lists.
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espressopp.interaction.FixedPairListMirrorLennardJones.getPotential()¶ Return type:
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espressopp.interaction.FixedPairListMirrorLennardJones.setFixedPairList(fixedpairlist)¶ Parameters: fixedpairlist –
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espressopp.interaction.FixedPairListMirrorLennardJones.setPotential(potential)¶ Parameters: potential –
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class
espressopp.interaction.MirrorLennardJones.MirrorLennardJones¶ The MirrorLennardJones potential.