Please find more detailed comments in jupyter notebook. Question: how to choose the best time step $\Delta t$ in MD? A brief Numerical analysis of $\Delta t$. Molecular dynamics simulations are an ...

Dongqi Fu: Ph.D. student at the Department of Computer Science, University of Illinois at Urbana-Champaign Zhe Xu: Ph.D. student at the Department of Computer Science, University of Illinois at Urbana ...