espressopp.analysis.PotentialEnergy

The object that computes potential energy of different interactions.

espressopp.analysis.PotentialEnergy(system, potential, compute_method=None)

Parameters:

• system (espressopp.System) – The system object
• interaction (espressopp.interaction.Interaction) – The interaction object.
• compute_method (str) – If set to ALL (default) then compute total potential energies, if set to CG then compute only coarse-grained part (if feasible), if set to AT then compute only atomitic part of potential energy.