All MD simulations were conducted with a modified version of the LAMMPS software package (version 3Mar20) incorporating the modified S-function pair potential (Eq. ( )). All-atom FG simulations used parameters from the OPLS-AA force field without modification, using a cut-off distance for short-ranged non-bonded interactions of 10 Å and calculating the long-ranged component of the electrostatic interactions with the particle-particle particle-mesh (PPPM) method. The lengths of bonds involving hydrogen atoms were constrained using the SHAKE algorithm 63 in these simulations. These simulations were carried out at constant temperature and pressure (NPT ensemble), with the pressure set to 1 atm. Although the derivation of the AFM-CG method given above is for the constant-volume conditions of the NVT ensemble rather than constant pressure, volume fluctuations (as measured by their standard deviation) were less than 1% of the average system volume in the FG simulations used for CG parametrization for all systems studied, and so the use of NPT simulations is expected to have minimal impact on coarse-graining.