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Zhen Huang
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2023 / Journal article

Optimal Scheme to Achieve Energy Conservation in Induced Dipole Models

Zhen Huang, Shiji Zhao, Piotr Cieplak, Yong Duan, Ray Luo, Haixin Wei

Journal of Chemical Theory and Computation 19(15), 5047–5057

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An induced-dipole convergence and iteration scheme designed to preserve energy conservation while using dipole prediction to accelerate polarization calculations.

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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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