For all of the molecular dynamics simulations in this study, the simulations were performed using GROMACS 2020.2 . All bond lengths in 1-octanol, and bond lengths involving a hydrogen for the SAMPL7 molecules were constrained using P-LINCS . Water was modeled as completely rigid using the SETTLE algorithm . The Verlet neighbor list was used and LJ interactions were cut-off at 1.4 nm. Long-range analytic dispersion corrections were applied to the energy and pressure to accommodate the truncation . Lorentz-Berthelot mixing rules were used for unlike LJ sites . The electrostatic terms were evaluated with the smooth particle-mesh-Ewald method (SPME) with tin-foil boundary conditions with real space interactions truncated at 1.4 nm. The SPME B-spline was order 4, the Fourier spacing was 0.12 nm, and the relative tolerance between long and short-range energies was 10 -8 . The equations of motion were integrated with a timestep of 2 fs, the time constant for the thermostat was 1 ps and the time constant for the barostat was 4 ps.