Atom ε (kJ/mol) σ (nm) q PVMEa       C1 0.276 0.350 -0.12 (-0.18b) C2 0.276 0.350 0.17 (0.14b) C3 0.276 0.350 0.11 Op 0.586 0.290 -0.4 H 0.126 0.250 0.06 (0.03c) TIP4P       Ow 0.649 0.315 0.00 Hw 0.000 0.000 0.52 Mwd 0.000 0.000 -1.04

aC1 and C2 are backbone carbons and C2 connects with the side group; bChargesfor carbons at chain ends; cCharge for hydrogens bonded to the carbon next to Op;dThe dummy atom in the TIP4P water model.

Table 1: Non-bonded Potential Parameters for PVME and the TIP4P water model.