Table 1.

Breakdown of the different classical Hamiltonians relevant to the QM/MM submissions for the SAMPL8 challenge

Classical FF key	Charge treatment	Bonded treatment
S6	Parameters from SAMPL6 (host only)
FM(GFN-2)	HF/6-311G**/PCM/CM5s	FM with GFN-2
FM(PM6-D3H4)	HF/6-311G**/PCM/CM5s	FM with PM6-D3H4
FM($\omega$B97X-D)	HF/6-311G**/PCM/CM5s	FM with $\omega$B97X-D/def2-SVP