Over the past several years, there has been increasing interest in real space methods for calculating electrostatic interactions in computer simulations of condensed molecular systems. We have extended our original damped-shifted force (DSF) electrostatic kernel and have been able to derive a set of interaction models for higher-order multipoles based on truncated Taylor expansions around the cutoff. For multipole-multipole interactions, we find that each of the distinct orientational contributions has a separate radial function to ensure that the overall forces and torques vanish at the cutoff radius. We have tested how the multipolar contributions behave in predicting dielectric properties of solvents and show comparisons from our shifted force method with results from a multipole-capable Ewald sum.

Interaction models for higher-order charge multipoles in molecular dynamics simulation

246th National Meeting (2013)

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