Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds

Polarizable force fields are pervasive in the fieldsof computationalchemistry and biochemistry; however, their empirical or semiempiricalnature gives them both weaknesses and strengths. Here, we have developeda hybrid water potential, named q-AQUA-pol, by combining our recent ab initio q-AQUA potential with the TTM3-F water potential.The new potential demonstrates unprecedented accuracy ranging fromgas-phase clusters, e.g., the eight low-lying isomers of the waterhexamer, to the condensed phase, e.g., radial distribution functions,the self-diffusion coefficient, triplet OOO distribution, and thetemperature dependence of the density. This represents a significantadvancement in the field of polarizable machine learning potentialand computational modeling.