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Polarizable force fields have changed the landscape of biomolecular simulation, mostly by featuring improved electrostatic potential energy terms (Jing et al., 2019). These novel energy functions allow environment-driven changes in charge distribution, which yield simulations with improved geometries and molecular properties. In particular, the AMOEBA polarizable force field exhibits two fundamental changes compared to more traditional fixed charge force fields (Shi et al., 2013; Zhang et al., 2018). The first one relates to permanent electrostatics, expressed in AMOEBA in terms of atomic multipoles (truncated at quadrupoles) that account for anisotropy in the computed charge distributions. The second one represents polarizability through an induced dipole term that can respond to the chemical environment. These modified terms make the AMOEBA force field more physically grounded than other force fields and is the basis for more realistic simulations of biomolecular systems.

ELECTRIC: Electric fields Leveraged from multipole Expansion Calculations in Tinker Rapid Interface Code