We report the iAMOEBA (“inexpensive AMOEBA”) classical polarizable water model. The
iAMOEBA model uses a direct approximation to describe electronic polarizability, in which
the induced dipoles are determined directly from the permanent multipole electric fields and
do not interact with one another. The direct approximation reduces the computational cost
relative to a fully self-consistent polarizable model such as AMOEBA. The model is
parameterized using ForceBalance, a systematic optimization method that simultaneously …