espressopp.interaction.OPLS

This class provides methods to compute forces and energies of the OPLS dihedral potential. To create a new dihedral potential.

\[U = \sum^4_{j=1} K_j (1 + cos(j \phi))\]

espressopp.interaction.OPLS(K1, K2, K3, K4)

Parameters:

• K1 (real) – (default: 1.0)
• K2 (real) – (default: 0.0)
• K3 (real) – (default: 0.0)
• K4 (real) – (default: 0.0)

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

Parameters:

• system –
• vl –
• potential –

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

Parameters:

• type1 –
• type2 –
• potential –

class espressopp.interaction.OPLS.OPLS

The OPLS potential.