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.