espressopp.interaction.StillingerWeberTripleTerm

This class provides methods to compute forces and energies of the Stillinger Weber Triple Term potential.

if \(d_{12} >= r_{c_1}\) or \(d_{32} >= r_{c_2}\)

\[U = 0.0\]

else

\[U = \varepsilon \lambda e^{\frac{\sigma \gamma_1}{|r_{12}| - \sigma r_{c_1}}} + \frac{\sigma \gamma_2}{|r_{32}| - \sigma r_{c_2}} \left(\frac{r_{12} r_{32}}{|r_{12}|\cdot |r_{32}|} - cos(\theta_0) \right)^2\]
espressopp.interaction.StillingerWeberTripleTerm(gamma, theta0, lmbd, epsilon, sigma, cutoff)
Parameters:

  • gamma (real) – (default: 0.0)

  • theta0 (real) – (default: 0.0)

  • lmbd (real) – (default: 0.0)

  • epsilon (real) – (default: 1.0)

  • sigma (real) – (default: 1.0)

  • cutoff – (default: infinity)

espressopp.interaction.VerletListStillingerWeberTripleTerm(system, vl3)
Parameters:

  • system

  • vl3

espressopp.interaction.VerletListStillingerWeberTripleTerm.getPotential(type1, type2, type3)
Parameters:

  • type1

  • type2

  • type3

Return type:

espressopp.interaction.VerletListStillingerWeberTripleTerm.getVerletListTriple()
Return type:

A Python list of lists.

espressopp.interaction.VerletListStillingerWeberTripleTerm.setPotential(type1, type2, type3, potential)
Parameters:

  • type1

  • type2

  • type3

  • potential

espressopp.interaction.FixedTripleListStillingerWeberTripleTerm(system, ftl, potential)
Parameters:

  • system

  • ftl

  • potential

espressopp.interaction.FixedTripleListStillingerWeberTripleTerm.getFixedTripleList()
Return type:

A Python list of lists.

espressopp.interaction.FixedTripleListStillingerWeberTripleTerm.setPotential(type1, type2, type3, potential)
Parameters:

  • type1

  • type2

  • type3

  • potential

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

The StillingerWeberTripleTerm potential.