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Zhen Huang
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2025 / Journal article

Performance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics Simulations

Zhen Huang, Yongxian Wu, Yong Duan, Ray Luo

Journal of Chemical Theory and Computation 21(2), 847–858

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MPI implementation and performance optimization of the polarizable Gaussian multipole model in AMBER, with accuracy and energy-conservation tests.

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Selected papers

A Density-Consistent, Finite van der Waals Potential from Gaussian Atomic DensitiesDEGAUSS: A Novel Softcore Force Field Using Double Exponential van der Waals and Gaussian Charge for Molecular Dynamics Simulations I: Theory and ValidationIsotropic Periodic Sum for Polarizable Gaussian Multipole ModelPerformance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics SimulationsOptimal Scheme to Achieve Energy Conservation in Induced Dipole Models
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