Simulation data and code for "Optimal Rejection-Free Path Sampling"

This repository contains the main data of the paper "Optimal Rejection-Free Path Sampling," and the source code for generating/appending the independent RFPS-AIMMD and AIMMD runs. Due to size constraints, the data has been split into separate repositories. The following repositories contain the trajectory files generated by the runs: all the WQ runs: 10.5281/zenodo.14830317chignolin, fps0: 10.5281/zenodo.14826023chignolin, fps1: 10.5281/zenodo.14830200chignolin, fps2: 10.5281/zenodo.14830224chignolin, tps0: 10.5281/zenodo.14830251chignolin, tps1: 10.5281/zenodo.14830270chignolin, tps2: 10.5281/zenodo.14830280 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 this 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 all the data folders you find in the supplemental repositories.