Skip to content
Zhen Huang
← All publications

2026 / Submitted manuscript

GPU-Accelerated DEGAUSS in AMBER for Molecular Dynamics and Alchemical Free-Energy Calculations

Zhen Huang, Yong Duan, Xiongwu Wu, Ray Luo

Submitted

GPU implementation of DEGAUSS in AMBER for molecular dynamics and alchemical free-energy calculations. Manuscript submitted, 2026.

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