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We introduce a new random batch Ewald (RBE) method for efficient molecular dynamics simulations of charged particles in the NPT ensemble. This scalable approach significantly reduces computational cost, enabling accurate simulations of complex systems.

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Area of Science:

  • Computational Physics
  • Physical Chemistry
  • Biophysics

Background:

  • Molecular dynamics simulations are crucial for understanding molecular behavior.
  • Simulating charged particles in the isothermal-isobaric (NPT) ensemble presents computational challenges.
  • Existing methods may lack efficiency and scalability for large systems.

Purpose of the Study:

  • To develop an accurate, efficient, and scalable random batch Ewald (RBE) method.
  • To enable molecular dynamics simulations of charged particles in the NPT ensemble.
  • To reduce the computational cost of Ewald summation in simulations.

Main Methods:

  • Discretization of Langevin equations of motion derived from suitable Lagrangians.
  • Implementation of a mini-batch strategy within the Fourier space of the Ewald summation.
  • Application of the RBE method to calculate pressure and forces in simulations.
  • Integration into the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) package.

Main Results:

  • Achieved a computational cost of O(N) per time step for Ewald summation.
  • Demonstrated accurate simulation results for dynamical quantities and equilibrium statistics.
  • Successfully simulated all-atom bulk water and a semi-isotropic membrane system.
  • Showcased promising central processing unit (CPU) efficiency through large-scale supercomputing simulations.

Conclusions:

  • The RBE method offers a significant advancement in simulating charged systems within the NPT ensemble.
  • The method provides a computationally efficient and scalable alternative for molecular dynamics.
  • Its accuracy and performance are validated across diverse and complex molecular systems.