The effective fragment potential (EFP) method is developed as a non-empirical alternative to force-field based QM/MM [day:1996,Gordon:2007,Gordon:EFP:01,gamess].
EFP, which is a QM based potential, is a more sophisticated method
than simple parameterized MM methods. EFP describes the interaction
between the fragments as sum of Coulombic and polarization terms, as well
as exchange-repulsion and dispersion. It has no fitted parameters.
The EFP Hamiltonian is mostly pairwise, however,
leading many-body effects are included through a
self-consistent treatment of polarization.
EFP is a computationally inexpensive alternative to
high-level ab initio calculations.
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