This ensured that the ring does not "break apart" during during the pulling simulation. For the AA OPLS model, a complete PMF curve from 0.0-3.5 nm was achieved; however, the main focus was on the π-π stacking, which occurs experimentally approximately between 0.3 and 0.4 nm. 9,52 Therefore, for the CG MARTINI partial charge sweep of the TP1 and TP2 beads, the focus was on the sampling windows where the center of mass distance (COMD) between the rosette rings was between 0.0-1.0 nm. The partial charge sweep was performed initially from q = ±0.0 -±1.0. Then simulations were done with the partial charges q = ±0.25, ±0.35, ±0.45, ±0.55 and compared to the AA PMF curve. These results are shown in Figure shows models q = ±0.3, ±0.35, ±0.4 where the COMD is between 0.0-1.0 nm. The q = ±0.35 PMF curve (green line) qualitatively matches the curvature of the AA PMF (blue dots), with small peaks at approximately 0.28 nm and 0.34 nm. Therefore, that was the partial charge was was chosen for the CG model of the RNT.