Apr 7, 2025
Isotropic Periodic Sum for Polarizable Gaussian Multipole Model
An isotropic-periodic-sum treatment of Gaussian multipoles, validated against PME for polarizable molecular simulations.
Zhen Huang / Research
Polarizable Models.
Jan 8, 2025
Performance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics Simulations
MPI implementation and performance optimization of the polarizable Gaussian multipole model in AMBER, with accuracy and energy-conservation tests.
Jul 13, 2023
Optimal Scheme to Achieve Energy Conservation in Induced Dipole Models
An induced-dipole convergence and iteration scheme designed to preserve energy conservation while using dipole prediction to accelerate polarization calculations.