11 citations · 25 across the 11 of their papers we have counts for
4 papers · 1 filter
OpenMM-Python-Force: Deploying Accelerated Python Modules in Molecular Dynamics Simulation
Zhi Wang, Wen Yan
We present OpenMM-Python-Force, a plugin designed to extend OpenMM's functionality by enabling integration of energy and force calculations from external Python programs via a call…
Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage
Tianze Zheng, Ailun Wang, Xu Han +9
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanic…
Enhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework
Xiaojie Wu, Qiming Sun, Zhichen Pu +11
We describe our contribution as industrial stakeholders to the existing open-source GPU4PySCF project (https: //github.com/pyscf/gpu4pyscf), a GPU-accelerated Python quantum chemis…
A predictive machine learning force field framework for liquid electrolyte development
Sheng Gong, Yumin Zhang, Zhenliang Mu +13
Despite the widespread applications of machine learning force fields (MLFF) in solids and small molecules, there is a notable gap in applying MLFF to simulate liquid electrolyte, a…