espressopp.interaction.StillingerWeberPairTerm

This class provides methods to compute forces and energies of 2 body term of Stillinger-Weber potential.

\[U = \varepsilon A \left[ {\frac{d}{\sigma}}^{-p} (B - 1 )\right] exp\left(\frac{1}{\frac{d}{\sigma} - r_c}\right)\]

where \(r_c\) is the cutoff-radius.

espressopp.interaction.StillingerWeberPairTerm(A, B, p, q, epsilon, sigma, cutoff)

Parameters:

• A –
• B –
• p –
• q –
• epsilon (real) – (default: 1.0)
• sigma (real) – (default: 1.0)
• cutoff – (default: infinity)

espressopp.interaction.VerletListStillingerWeberPairTerm(vl)

Parameters:vl –

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

Parameters:

• type1 –
• type2 –

Return type:

espressopp.interaction.VerletListStillingerWeberPairTerm.getVerletList()

Return type:A Python list of lists.

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

Parameters:

• type1 –
• type2 –
• potential –

espressopp.interaction.VerletListAdressStillingerWeberPairTerm(vl, fixedtupleList)

Parameters:

• vl –
• fixedtupleList –

espressopp.interaction.VerletListAdressStillingerWeberPairTerm.setPotentialAT(type1, type2, potential)

Parameters:

• type1 –
• type2 –
• potential –

espressopp.interaction.VerletListAdressStillingerWeberPairTerm.setPotentialCG(type1, type2, potential)

Parameters:

• type1 –
• type2 –
• potential –

espressopp.interaction.VerletListHadressStillingerWeberPairTerm(vl, fixedtupleList)

Parameters:

• vl –
• fixedtupleList –

espressopp.interaction.VerletListHadressStillingerWeberPairTerm.setPotentialAT(type1, type2, potential)

Parameters:

• type1 –
• type2 –
• potential –

espressopp.interaction.VerletListHadressStillingerWeberPairTerm.setPotentialCG(type1, type2, potential)

Parameters:

• type1 –
• type2 –
• potential –

espressopp.interaction.CellListStillingerWeberPairTerm(stor)

Parameters:stor –

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

Parameters:

• type1 –
• type2 –
• potential –

espressopp.interaction.FixedPairListStillingerWeberPairTerm(system, vl, potential)

Parameters:

• system –
• vl –
• potential –

espressopp.interaction.FixedPairListStillingerWeberPairTerm.setPotential(potential)

Parameters:potential –

class espressopp.interaction.StillingerWeberPairTerm.StillingerWeberPairTerm

The Lennard-Jones potential.