Distributed moment analysis potential models

It is has been known that the atomic multipole moments for atoms in AMOEBA model can be calculated through quantum mechanics method and Stone s distributed multipole analysis [61]. Thus, it is straightforward to obtain the parameters of electric multipole potentials based on the distributed multipole analysis after the EMP sites of Gay-Berne particles are decided or directly from AMOEBA force field. However, the EMP parameters of Gay-Berne particles need to be optimized because they are derived based on the gas-phase ab initio quantum mechanics. One possible solution would be to match GBEMP and AMOEBA results for the electrostatic energies between CG particles and water molecules, or between CG particle dimers, at various separations and/or in different orientations. 

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