Data from: Molecular simulation and multistate analysis for efficient property estimation in polymeric systems: A case study on PIM-1

This dataset contains the input files, simulation outputs, and analysis scripts associated with molecular simulations of CO2 and CH4 adsorption in the polymer of intrinsic microporosity PIM-1. The data were generated using molecular dynamics and Monte Carlo simulations performed with LAMMPS and analyzed using the Multistate Bennett Acceptance Ratio (MBAR) method to estimate thermodynamic properties across multiple thermodynamic states. The dataset includes simulation input scripts, force field parameters, initial molecular configurations, and output log files produced during the simulations. Post-processing scripts used to extract thermodynamic quantities and compute MBAR estimates are also provided. Processed data files containing averaged thermodynamic properties and uncertainty estimates are included to facilitate reproduction of the reported results. The directory structure reflects the simulation workflow, including folders for system preparation, production simulations, and analysis.