<br/>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 extended the capabilities of the CHARMM simulation package to handle point multipole interactions through hexadecapole, polarization through dipole and C6 terms for dispersion, all within a Particle Mesh Ewald framework. We present details of the algorithms, implementations and the initial calculations on condensed phase water enabled by this work.

Recent developments in high accuracy nonbonded interactions in the CHARMM simulation package

249th National Meeting (2015)

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