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

The StillingerWeberTripleTerm potential.