Convergence of the Many-Body Expansion for Energy and Forces for Classical Polarizable Models in the Condensed Phase.


We analyze convergence of energies and forces for the AMOEBA classical polarizable model when evaluated as a many-body expansion (MBE) against the corresponding N-body parent potential in the context of a condensed-phase water simulation. This is in contrast to most MBE formulations based on quantum mechanics, which focus only on convergence of energies for… (More)
DOI: 10.1021/acs.jctc.6b00335