Isotropic Periodic Sum for Polarizable Gaussian Multipole Model.

ABSTRACT: The isotropic periodic sum (IPS) method provides an efficient approach for computing long-range interactions by approximating distant molecular structures through isotropic periodic images of a local region. Here, we present a novel integration of IPS with the polarizable Gaussian multipole (pGM) model, extending its applicability to systems with Gaussian-distributed charges and dipoles. By developing and implementing the IPS multipole tensor theorem within the Gaussian multipole framework, we derive analytical expressions for IPS potentials that efficiently handle both permanent and induced multipole interactions. Our comprehensive validation includes energy conservation tests in the NVE ensemble, potential energy distributions in the NVT ensemble, structural analysis throug

SUBMITTER: Huang Z 

PROVIDER: S-EPMC12665509 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature