Multipoles are used in modern classical force fields to increase the accuracy of non-covalent interactions. They are also used to provide an accurate, tractable description of inter-fragment electrostatic interactions in quantum mechanical fragmentation approaches, such as the effective fragment potential. We discuss efficient methods for evaluating multipole interaction energies, and energy derivatives which are crucial for molecular dynamics simulations. Our methodology combines the compact spherical harmonic representation with Ewald summation to yield a method that is well suited to large molecular mechanics and QM/MM alike.

Efficient algorithms for evaluating multipole interactions

248th National Meeting (2014)

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