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.

espressopp.interaction.MirrorLennardJones(epsilon, sigma)
Parameters:

  • epsilon (real) – (default: 1.0)

  • sigma (real) – (default: 0.0)

espressopp.interaction.FixedPairListMirrorLennardJones(system, vl, potential)
Parameters:

  • system

  • vl

  • potential

espressopp.interaction.FixedPairListMirrorLennardJones.getFixedPairList()
Return type:

A Python list of lists.

espressopp.interaction.FixedPairListMirrorLennardJones.getPotential()
Return type:

espressopp.interaction.FixedPairListMirrorLennardJones.setFixedPairList(fixedpairlist)
Parameters:

fixedpairlist

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

potential

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

The MirrorLennardJones potential.