The Fast Multipole Method and Point Dipole Moment Polarizable Force Fields

Abstract

We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that approach by performing single energy point calculations on hexamer protein subunits of the mature HIV-1 capsid. We also show the long time energy conservation in molecular dynamics at the nanosecond scale by performing simulations of a protein complex embedded in a coarse-grained solvent using a standard integrator and a multiple time step integrator. Our tests show the applicability of FMM combined with state-of-the-art chemical models in molecular dynamical systems.

11 pages, 8 figures, accepted by J. Chem. Phys

References in corpus (5)

• Clumps and streams in the local dark matter distribution
• Quantifying the heart of darkness with GHALO - a multi-billion particle simulation of our galactic halo
• A Hierarchical O(N) Force Calculation Algorithm
• Polarization effects in ionic solids and melts
• A Tuned and Scalable Fast Multipole Method as a Preeminent Algorithm for Exascale Systems

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