cljff.add(mol) ms = t.elapsed() print("Parameterised all of the water molecules (in %d ms)!" % ms) system = System() system.add(solvent) system.add(cljff) t.start() print("Initial energy = %s" % system.energy()) print("(took %d ms)" % t.elapsed()) print(system.property("space")) print(system.property("switchingFunction")) print(system.groupNumbers()) print(system.groupNames()) print(system.energies()) mc = RigidBodyMC(solvent) moves = SameMoves(mc) moves.setGenerator( RanGenerator(42) ) print("Running 10000 moves without saving the trajectory...") t.start() system = moves.move(system, 10000, True) ms = t.elapsed() print("Done! (took %d ms)" % ms)