Force field polarizable AMOEBA

AMOEBA has been implemented in several widely used software packages including TINKER, OpenMM, AMBER, and Force Field The AMOEBA polarizable force field was first implemented... 

As electric fields and potential of molecules can be generated upon distributed p, the second order energies schemes of the SIBFA approach can be directly fueled by the density fitted coefficients. To conclude, an important asset of the GEM approach is the possibility of generating a general framework to perform Periodic Boundary Conditions (PBC) simulations. Indeed, such process can be used for second generation APMM such as SIBFA since PBC methodology has been shown to be a key issue in polarizable molecular dynamics with the efficient PBC implementation [60] of the multipole based AMOEBA force field [61]. 

Piquemal J-P, Perera L, Cisneros GA, Ren P, Pedersen LG, Darden TA (2006) Towards accurate solvation dynamics of divalent cations in water using the polarizable Amoeba force field from energetics to structure. J Chem Phys 125 054511... 

Shi, Y., et al.. Polarizable atomic multipole-based AMOEBA force field for proteins./. Chem. Theory Comput, 2013. 9, 4046-4064. 

Some examples for transferable polarizable force fields are Drude [83], TraPPE-pol, CHARMM-FQ [164], PIPE [165-167], and AMOEBA [168]. A review on polarizable force fields can be found, e.g., in [45]. Many of the mentioned force fields for biochemical applications as well as the polarizable force fields are being... 

Ponder JW, Wu C, Ren P (2010) Current status of the AMOEBA polarizable force field. J Phys Chem B 114 2549-2564... 

The AMOEBA polarizable force field has been used to model a number of anions and cations, including Na" ", K" ", Mg" ", Ca" ", Zn" ", Cl , Br , and Parameters for these ions, including the vdW parameters... 

The vast majority of CSP has been limited to using intermolecular potentials that lack explicit inclusion of polarization,although its importance has become a topic of interest.Nonpolarizable force fields, based on fixed partial charges or fixed atomic multipoles, must implicitly account for the 20-40% of the lattice energy attributable induction. " On the contrary, polarizable models such as the AMOEBA force field for organic molecules... 

E. Johnson, and T. Head-Gordon,/. Phys. Chem. B, 114(8), 2549—2564 (2010). Current Status of the AMOEBA Polarizable Force Field. 

J.-P. Piquemal, L. Perera, G. A. Cisneros, P. Ren, L. G. Pedersen, and T. A. Darden,/. Chem. Phys., 125 (5), 054511 -7 (2006). Towards Accurate Solvation Dynamics of Divalent Cations in Water Using the Polarizable AMOEBA Force Field From Energetics to Structure. 

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