espressopp.interaction.LennardJones93Wall

This class defines a Lennard-Jones 9-3 SingleParticlePotential in the direction x.

\[V(r) = \epsilon \left( \left(\frac{\sigma}{r}\right)^9 - \left(\frac{\sigma}{r}\right)^3 \right)\]

where \(r\) is the distance from the lower or upper wall in the x direction. \(V(r)=0\) after a distance sigmaCutoff.

The parameters have to be defined for every species present in the system with setParams and can be retrieved with getParams.

Example:

>>> LJ93 = espressopp.interaction.LennardJones93Wall()
>>> LJ93.setParams(0, 6., 1., wall_cutoff)
>>> SPLJ93 = espressopp.interaction.SingleParticleLennardJones93Wall(system, LJ93)
>>> system.addInteraction(SPLJ93)

espressopp.interaction.LennardJones93Wall()

espressopp.interaction.LennardJones93Wall.getParams(type_var)

Parameters:type_var – Return type:

espressopp.interaction.LennardJones93Wall.setParams(type_var, epsilon, sigma, sigmaCutoff, r0)

Parameters:

• type_var –
• epsilon –
• sigma –
• sigmaCutoff –
• r0 –

espressopp.interaction.SingleParticleLennardJones93Wall(system, potential)

Parameters:

• system –
• potential –

espressopp.interaction.SingleParticleLennardJones93Wall.setPotential(potential)

Parameters:potential –

class espressopp.interaction.LennardJones93Wall.LennardJones93Wall

The LennardJones93Wall potential.