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We present the extension of the SIBFA (Sum of Interactions Between FragmentsAb initio Computed many-body polarizable force field to condensed phaseMolecular Dynamics (MD) simulations. The Quantum-Inspired SIBFA procedure isgrounded on simplified integrals obtained from localized molecular orbitaltheory and achieves full separability of its intermolecular potential. Itembodies long-range multipolar electrostatics (up to quadrupole) coupled to ashort-range penetration correction (up to charge-quadrupole),exchange-repulsion, many-body polarization, many-body chargetransfer/delocalization, exchange-dispersion and dispersion (up to C10). Thisenables the reproduction of all energy contributions of ab initioSymmetry-Adapted Perturbation Theory (SAPT(DFT)) gas phase referencecomputations. The SIBFA approach has been integrated within the Tinker-HPmassively parallel MD package. To do so all SIBFA energy gradients have beenderived and the approach has been extended to enable periodic boundaryconditions simulations using Smooth Particle Mesh Ewald. This novelimplementation also notably includes a computationally tractable simplificationof the many-body charge transfer/delocalization contribution. As a proof ofconcept, we perform a first computational experiment defining a water modelfitted on a limited set of (SAPT(DFT)) data. SIBFA is shown to enable asatisfactory reproduction of both gas phase energetic contributions andcondensed phase properties highlighting the importance of itsphysically-motivated functional form.

Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed Phase Molecular Dynamics Simulations