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

The LennardJonesGromacs potential.