Simulation data for "Optimal Rejection-Free Path Sampling". Trajectory files of the chignolin RFPS-AIMMD run "fps0"

This repository contains the trajectory files of the RFPS-AIMMD run "fps0" on chignolin. It includes the two-way shooting paths and the free simulations around state A and state B. Due to size constraints, the data has been split into separate repositories. The trajectory files are not required for running the main analysis, as all necessary information for machine learning and path reweighting is contained in the "PatEnsemble" object files stored in the main repository. However, these trajectories are essential for projecting the path ensemble estimate onto an arbitrary set of collective variables. To reconstruct the full dataset, please merge the data folder from the main repository with the one you find here. Data structure and content data|- chignolin |- fps0 (the RFPS-AIMMD run) |- equilibriumA (the trajectory data for the free simulations around A) |- traj000001.part0000.xtc |- traj000001.part0001.xtc |- ... |- traj000002.part0000.xtc |- ... |- equilibriumB (the trajectory data for the free simulations around B) |- ... |- shots0 (the path sampling chain, with the paths in order) |- path000001.xtc |- path000002.xtc |- ...本仓库包含针对奇谷诺林（chignolin）开展的RFPS-AIMMD模拟任务“fps0”的轨迹文件，涵盖双向射击路径与状态A、状态B附近的自由模拟轨迹。 受限于存储规模，本数据集已拆分至多个独立仓库中。 主仓库中存储的PatEnsemble对象文件已包含机器学习与路径重加权所需的全部必要信息，因此执行核心分析时无需依赖本仓库的轨迹文件。但若需将路径集合估计结果投影至任意一组集体变量（collective variables）上，则这些轨迹文件为必需资源。 如需重建完整数据集，请将主仓库中的data文件夹与本仓库的data文件夹进行合并。 ### 数据结构与内容 data └── chignolin ├── fps0 （RFPS-AIMMD模拟任务） │ ├── equilibriumA （状态A附近的自由模拟轨迹数据） │ │ ├── traj000001.part0000.xtc │ │ ├── traj000001.part0001.xtc │ │ ├── ... │ │ ├── traj000002.part0000.xtc │ │ └── ... │ ├── equilibriumB （状态B附近的自由模拟轨迹数据） │ │ └── ... │ └── shots0 （按顺序存储路径的路径采样链） │ ├── path000001.xtc │ ├── path000002.xtc │ └── ...