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Zhen Huang
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2025 / Journal article

Optimization of Lennard–Jones Parameters for Induced Dipole Polarizable Gaussian Multipole Force Field

Taoyu Niu, Junmei Wang, Zhen Huang, Ray Luo, Piotr Cieplak, Yong Duan

The Journal of Physical Chemistry B 129(42), 10985–10997

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Lennard–Jones parameter optimization for the pGM force field using dimer interaction energies and liquid properties.

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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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