PaCS-Q: Python Toolkits for Path Sampling in MD and QM/MM MD Simulation - Duan, Lian; Hengphasatporn, Kowit; Shigeta, Yasuteru (Journal of chemical information and modeling, 2025)
Keywords: Algorithms; Complexity; Computational chemistry; Molecular Dynamics Simulation; Quantum Theory; Sampling; Simulation; Software; Structural analysis; Toolkits