espressopp.interaction.VSpherePair

This class provides methods to compute forces and energies of the VSpherePair potential.

\[V(r_{ij}, \sigma_{ij}) = \varepsilon \left( \frac{2 \pi}{3} \sigma_{ij}\right)^{- \frac{3}{2}} e^{- \frac{3}{2} \frac{r_{ij}^2}{\sigma_{ij}}} , r_{ij} = \left| \vec{r_i} - \vec{r_j} \right| , \sigma_{ij} = \sigma_i^2 + \sigma_j^2\]

Reference: Flactuating soft-sphere approach to coars-graining of polymer melts, Soft matter, 2010, 6, 2282

espressopp.interaction.VSpherePair(epsilon, cutoff, shift)

Parameters:

• epsilon (real) – (default: 1.0)
• cutoff – (default: infinity)
• shift – (default: “auto”)

espressopp.interaction.VerletListVSpherePair(vl)

Parameters:vl –

espressopp.interaction.VerletListVSpherePair.getPotential(type1, type2)

Parameters:

• type1 –
• type2 –

Return type:

espressopp.interaction.VerletListVSpherePair.getVerletList()

Return type:A Python list of lists.

espressopp.interaction.VerletListVSpherePair.setPotential(type1, type2, potential)

Parameters:

• type1 –
• type2 –
• potential –

class espressopp.interaction.VSpherePair.VSpherePair

The Lennard-Jones potential.