🚀 mdapy - Molecular Dynamics Analysis with Python¶

Overview¶

mdapy provides a comprehensive suite of powerful, flexible, and straightforward tools for analyzing atomic trajectories generated from Molecular Dynamics (MD) simulations.

Dependencies¶

Citation¶

If you find mdapy useful, you can star it! If you use mdapy in your scientific publications, please cite the paper:

@article{mdapy023,
   title = {mdapy: A flexible and efficient analysis software for molecular dynamics simulations},
   journal = {Computer Physics Communications},
   pages = {108764},
   year = {2023},
   issn = {0010-4655},
   doi = {https://doi.org/10.1016/j.cpc.2023.108764},
   url = {https://www.sciencedirect.com/science/article/pii/S0010465523001091},
   author = {Yong-Chao Wu and Jian-Li Shao},
   keywords = {Simulation analysis, Molecular dynamics, Polycrystal, TaiChi, Parallel computing}
   }

Release Notes¶

Getting Started¶

Mdapy Python API¶