espressopp.interaction.LennardJonesGromacs

if \(d^2 > r_1^2\)

\[U = 4 \varepsilon (\frac{sigma^{12}}{d^{12}} - \frac{sigma^6}{d^6}) + (d-r_1)^3 (ljsw3 + ljsw4 (d-r_1) + ljsw5)\]

else

\[U = 4 \varepsilon (\frac{\sigma^{12}}{d^{12}} - \frac{\sigma^6}{d^6})\]
espressopp.interaction.LennardJonesGromacs(epsilon, sigma, r1, cutoff, shift)
Parameters:

  • epsilon (real) – (default: 1.0)

  • sigma (real) – (default: 1.0)

  • r1 (real) – (default: 0.0)

  • cutoff – (default: infinity)

  • shift – (default: “auto”)

espressopp.interaction.VerletListLennardJonesGromacs(vl)
Parameters:

vl

espressopp.interaction.VerletListLennardJonesGromacs.getPotential(type1, type2)
Parameters:

  • type1

  • type2

Return type:

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

  • type1

  • type2

  • potential

espressopp.interaction.CellListLennardJonesGromacs(stor)
Parameters:

stor

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

  • type1

  • type2

  • potential

espressopp.interaction.FixedPairListLennardJonesGromacs(system, vl, potential)
Parameters:

  • system

  • vl

  • potential

espressopp.interaction.FixedPairListLennardJonesGromacs.setPotential(potential)
Parameters:

potential

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

The LennardJonesGromacs potential.