Most molecular dynamics simulations are carried out using isotropic atom-atom potentials to model non-bonded interactions. Such potentials can be insufficient to accurately model a variety of physical properties present in biologically relevant molecules. A proper description of the anisotropy of the electrostatic interactions is of particular importance, as it directly affects a variety of structural and transport properties such as hydrogen bonding and diffusion. We have recently developed a novel, algorithm to efficiently calculate coulombic forces in the CHARMM simulation package using an arbitrary order multipole expansion. Further work has extended this algorithm to efficiently account for dipolar polarization and dispersion. We present details of the algorithm, its implementation and initial calculations on condensed phase water enabled by this work.

Efficient high-accuracy non-bonded interactions in the CHARMM simulation package

248th National Meeting (2014)

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