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(*args, **kwds)

The OPLS potential.