A softer equilibration protocol was required for some systems for which flexible bonds were used within the ring moieties during the first steps of equilibration. Specifically, these systems were firstly energy minimized for 500 steps with steepest descent and flexible bonds, followed by three equilibration steps in NVT at 300K: 25 ns with a timestep of 10 fs, 50 ns with a timestep of 20 fs and 50 ns with a timestep of 20 fs and constrained bonds in the ring moieties. The protocols for the production run were as previously described.