MSM/RD generated data/plots

This repository holds the data generated with the MSM/RD software to produce the plots for the paper: ``Multiscale molecular kinetics by coupling Markov state models and reaction-diffusion dynamics'' by Mauricio J. del Razo, Manuel Dibak, Christof Schütte and Frank Noé. The plots are stored in the plots directory. The plotting scripts are written using jupyter notebooks and require numpy and matplotlib. To produce the plots yourself, just run the notebooks included in this folder. The MSM/RD code is written in c++ with python bindings. The code is still in constant development, and there is no official release. Active development of the code is done on this github repository. The exact version of the code used for the paper can be found on this Zenodo repository.本仓库存储了由MSM/RD软件生成的数据集，该数据集用于绘制Mauricio J. del Razo、Manuel Dibak、Christof Schütte与Frank Noé合著的论文"耦合马尔可夫状态模型（Markov state model）与反应扩散动力学的多尺度分子动力学"中的配图。所有配图均存储于plots目录下。绘图脚本采用Jupyter Notebook编写，依赖numpy与matplotlib库。若需自行复现绘图结果，仅需运行本文件夹内附带的Notebook文件即可。MSM/RD代码采用C++编写，并提供Python绑定接口。该代码目前仍处于持续开发阶段，尚未发布正式版本，当前的活跃开发工作均在本GitHub仓库中进行。本论文所使用的代码精确版本可在该Zenodo仓库中获取。