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(*args, **kwds)
The Lennard-Jones potential.