Scripts to build Markov State Models to unveil the reaction kinetics of carbon in supercritical water based on first principles molecular dynamics simulations. C. Li, Y. Yao, D. Pan, https://doi.org/10.48550/arXiv.2401.07019
Qbox-script: an example of input script to perform ab initio molecular dynamics simulations using QBOX code;
Pre-analysis: scripts to get local atomic information for each carbon atom from the QBOX output.
MSM: scripts to build Markov State Models.