espressopp.interaction.StillingerWeberPairTermCapped

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

If the distance is smaller than the cap-radius:

\[U = A [ d_{12}^{-p} (B - 1) ] e^{ \frac{1}{d_{12}-r_c}}\]

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

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

Parameters:

• A –
• B –
• p –
• q –
• epsilon (real) – (default: 1.0)
• sigma (real) – (default: 1.0)
• cutoff – (default: infinity)
• caprad (real) – (default: 0.0)

espressopp.interaction.VerletListStillingerWeberPairTermCapped(vl)

Parameters:vl –

espressopp.interaction.VerletListStillingerWeberPairTermCapped.getCaprad()

Return type:

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

Parameters:

• type1 –
• type2 –

Return type:

espressopp.interaction.VerletListStillingerWeberPairTermCapped.getVerletList()

Return type:A Python list of lists.

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

Parameters:

• type1 –
• type2 –
• potential –

espressopp.interaction.VerletListAdressStillingerWeberPairTermCapped(vl, fixedtupleList)

Parameters:

• vl –
• fixedtupleList –

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

Parameters:

• type1 –
• type2 –
• potential –

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

Parameters:

• type1 –
• type2 –
• potential –

espressopp.interaction.VerletListHadressStillingerWeberPairTermCapped(vl, fixedtupleList)

Parameters:

• vl –
• fixedtupleList –

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

Parameters:

• type1 –
• type2 –
• potential –

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

Parameters:

• type1 –
• type2 –
• potential –

espressopp.interaction.CellListStillingerWeberPairTermCapped(stor)

Parameters:stor –

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

Parameters:

• type1 –
• type2 –
• potential –

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

Parameters:

• system –
• vl –
• potential –

espressopp.interaction.FixedPairListStillingerWeberPairTermCapped.setPotential(potential)

Parameters:potential –

class espressopp.interaction.StillingerWeberPairTermCapped.StillingerWeberPairTermCapped

The Lennard-Jones potential.