Skip to content
Zhen Huang
← All publications

2025 / Journal article

DEGAUSS: A Novel Softcore Force Field Using Double Exponential van der Waals and Gaussian Charge for Molecular Dynamics Simulations I: Theory and Validation

Zhen Huang, Yong Duan, Xiongwu Wu, Ray Luo

Journal of Chemical Theory and Computation 21(22), 11657–11668

Read paper (PDF) ↗Publisher article ↗

A singularity-free force-field framework combining Gaussian-charge electrostatics and double-exponential van der Waals interactions for molecular dynamics and alchemical calculations.

Jump to

Explore

Home Research Molecular multipoles Alchemical transformations Publications About Writing Talks Games

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
↑ ↓ to move · Enter to open