DFTB MD Simulation Data for Gaseous CO2 and CH4 Using an Equipartion-Based Thermostat Strategy

This dataset contains recovered DFTB MD simulation data used to investigate and control the distribution of the kinetic energy among translational, rotational, and vibrational degrees of freedom in simulations of gaseous carbon dioxide and methane investigated in the associated publication in the Journal of Chemical Theory and Computation: "Equipartitioning of Molecular Degrees of Freedom in MD Simulations of Gaseous Systems via an Advanced Thermostatization Strategy"; Jakob Gamper, Josef M. Gallmetzer, Risnita Vicky Listyarini, Alexander K. H. Weiss, Thomas S. Hofer; Journal of Chemical Theory and Computation 2025 21(1) 102 -- 113 DOI: 10.1021/acs.jctc.4c01580 This data includes: initial configurations of the MD simulations of gaseous CO2 and CH4 at different pressures (0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0, 8.0, 9.0, 10.0, 11.0, 21.0, 31.0, 41.0, 51.0, 61.0, 71.0, 81.0, 91.0, 101.0 bar) and 298.15K an extensive set of configurations with data to restart individual DFTB MD simulations a complete set of instruction files for individual MD simulations including simulation settings the utilized parameter files including the definition of molecular builiding units, SHAKE constraint bond lengths and the settings for the DFTB calculations 248, 273, 298, 325, 350K) and different loadings (DFTB: 0, 1, 2, 4, 8, 16; MACE-MP: 8, 16, 24, 32, 34) Time evolution of pressure and decomposed temperatures obtained from DFTB MD simulations of gaseous CO2 without the use of an equipartition thermostat Time evolution of pressure and decomposed temperature data obtained from an DFTB MD simulations of gaseous CO2 with the use of an equipartition thermostat Interpolation table for intramolecular pressure contributions in CO2 pressure-volume isotherms (298.15 K) obtained from DFTB MD simulations of gaseous CO2 and CH4 with the use of an equipartition thermostat C-C radial distribution function data for gaseous CO2 and CO2 embedded in the metal-organic framework MOF-5 Since the entire combined trajectories of the MD runs amount to >500 GB of data, they were not recovered. Reproducibility of the simulations is guaranteed by the collected metadata (i.e. restart and input files along with the simulation parameters). Published paper figure images and plotting scripts are intentionally excluded. The retained reproducibility path is provided by the recovered source data. This research was funded in whole or in part by the Austrian Science Fund (FWF) grant DOI 10.55776/P35427. For open access purposes, the author has applied a CC BY public copyright license to any author accepted manuscript version arising from this submission. The computational results presented have been achieved (in part) using the HPC infrastructure LEO of the University of Innsbruck.