The Fast Multipole Method and Point Dipole Moment Polarizable Force Fields

TL;DR

This paper introduces an efficient implementation of the fast multipole method for calculating electrostatic and polarization forces in polarizable force fields, demonstrating its scalability and energy conservation in molecular dynamics simulations.

Contribution

It presents a scalable FMM implementation for polarizable force fields and validates its effectiveness in large-scale molecular dynamics simulations.

Findings

Achieves expected O(N) scaling in energy calculations

Maintains long-term energy conservation in MD simulations

Applicable to complex biomolecular systems

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.