espressopp.interaction.VSphereSelf

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

\[U = e_1\left(\frac{4}{3}\pi \sigma^2\right)^{\frac{3}{2}} + \frac{a_1 {N_b}^3}{\sigma^6} + \frac{a_2}{N_b} \sigma^2\]

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

espressopp.interaction.VSphereSelf(e1, a1, a2, Nb, cutoff, shift)
Parameters:

  • e1 (real) – (default: 0.0)

  • a1 (real) – (default: 1.0)

  • a2 (real) – (default: 0.0)

  • Nb (int) – (default: 1)

  • cutoff – (default: infinity)

  • shift (real) – (default: 0.0)

espressopp.interaction.SelfVSphere(system, potential)
Parameters:

  • system

  • potential

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

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

potential

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

The VSphereSelf potential.