Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.
Public development project of the LAMMPS MD software package
翻译 - LAMMPS MD软件包的公共开发项目
#计算机科学# A deep learning package for many-body potential energy representation and molecular dynamics
翻译 - 用于多体势能表示和分子动力学的深度学习包
MDAnalysis is a Python library to analyze molecular dynamics simulations.