Table 1.

Molecular anions and their abbreviations studied in this work. Molecules not previously in the Drude force field are indicated by *. Molecules ACET, PHET, MES and ETS were optimized in recent study by Lin et. al.[42]

Molecule names	Formula	Abbreviations (Residue ID)
Dimethylphosphate	(CH3)2PO4	DMP
Methylphosphate (neutral)	CH3PO4H2	MP_0
Methylphosphate (anionic)	CH3PO4H−	MP_1
Methylphosphate (dianionic)	CH3PO42−	MP_2
Phosphate (anionic)	H2PO4−	HP_1*
Phosphate (dianionic)	HPO42−	HP_2
Sulfate	SO42−	SO4*
Methylsulfate	CH3SO4−	MSO4*
Methylsulfonate	CH3SO3−	MSNA*
N-methylsulfamate	CH3NHSO3−	NMSM*
N-ethylsulfamate	C2H5NHSO3−	NESM*
Methoxide	CH3O−	MEO*
Ethoxide	C2H5O−	ETO*
Acetate	CH3COO−	ACET
Phenolate	C6H5O−	PHET
Methanethiolate	CH3S−	MES
Ethanethiolate	C2H5S−	ETS