Performance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics Simulations.

ABSTRACT: Molecular dynamics (MD) simulations are essential for understanding molecular phenomena at the atomic level, with their accuracy largely dependent on both the employed force field and sampling. Polarizable force fields, which incorporate atomic polarization effects, represent a significant advancement in simulation technology. The polarizable Gaussian multipole (pGM) model has been noted for its accurate reproduction of ab initio electrostatic interactions. In this study, we document our effort to enhance the computational efficiency and scalability of the pGM simulations within the AMBER framework using MPI (message passing interface). Performance evaluations reveal that our MPI-based pGM model significantly reduces runtime and scales effectively while maintaining computational accuracy.

SUBMITTER: Huang Z 

PROVIDER: S-EPMC11854381 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature