We also performed a similar routine to determine the rotation distributions in the toluene case, except we performed MD/MC or MD/NCMC sampling as previously described in Sec 2.6. For toluene, we ran 5 MD/MC trials consisting of 10000 iterations, with each iteration consisting of 10 MC moves attempts followed by 1000 steps of MD. For MD/NCMC we ran one trial consisting of 10000 iterations, with each iteration consisting of a NCMC move of 10000 NCMC switching steps and 1000 steps of MD.