Simulation data for "Optimal Rejection-Free Path Sampling". Trajectory files of the chignolin RFPS-AIMMD run "fps2"

This repository contains the trajectory files of the RFPS-AIMMD run "fps2" 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 |- fps2 (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Chignolin执行RFPS-AIMMD模拟任务“fps2”所生成的轨迹文件，涵盖围绕状态A与状态B的双向射击路径及自由模拟轨迹。 受文件大小限制，本数据集已拆分至多个独立仓库中。 运行核心分析流程无需依赖本仓库的轨迹文件，因为机器学习与路径重加权所需的全部必要信息均存储于主仓库内的PatEnsemble对象文件中。但如需将路径集合估计结果投影至任意一组集体变量（collective variables），则必须使用上述轨迹文件。 如需完整重构本数据集，请将主仓库中的data文件夹与本仓库内的data文件夹进行合并。 ### 数据结构与内容 data ├─ chignolin │ ├─ fps2（RFPS-AIMMD模拟任务fps2） │ │ ├─ equilibriumA（围绕状态A的自由模拟轨迹数据） │ │ │ ├─ traj000001.part0000.xtc │ │ │ ├─ traj000001.part0001.xtc │ │ │ ├─ …… │ │ │ ├─ traj000002.part0000.xtc │ │ │ └─ …… │ │ ├─ equilibriumB（围绕状态B的自由模拟轨迹数据） │ │ │ └─ …… │ │ └─ shots0（按顺序排列的路径采样链） │ │ ├─ path000001.xtc │ │ ├─ path000002.xtc │ │ └─ ……