Partial atomic charges for the [8]CPP molecule were computed at the B3LYP/cc-pVTZ//B3LYP/6-31G* level, employing Gaussian09 D.01, by their fitting to the electrostatic potential. For the Force Field (FF) simulations, 1-4 intramolecular interactions were scaled by a factor of 5/6 for the case of electrostatic and 1/2 for Lennard-Jones (LJ) interactions, typical of the AMBER family of force fields. A cutoff of 18 Å was adopted for the evaluation of the LJ interactions, and fully periodic electrostatics was included by using the smooth Particle Mesh Ewald (PME) method with a grid spacing of 1.5 Å. The FF fine-tuning is discussed in detail in section 3.1. A timestep of 1 fs was used and non-bonded and full electrostatics were evaluated each 2 fs. Velocities were rescaled to a specific temperature each 1 ps during simulations. For simulations in the NPT ensemble (e.g. [8]CPP crystal simulation), the Berensend barostat was employed with a target pressure of 1 atm (1.01325 bar). Atomistic molecular dynamics simulations were carried out employing the NAMD 2.11 package.