Modeling Nitric Oxide and Its Dimer: Force Field Development and Thermodynamics of Dimerization

The input files used for the Brick software in this work have been uploaded. The dataset contains the input files (forcefield_RNO-N2O2.in, settings_RNO-N2O2.in, topology_RNO-N2O2.in, NO_RNO-N2O2, N2O2_RNO-N2O2, restart_RNO-N2O2.in, weightfunction_RNO-N2O2.in) for the reactive NO-(NO)2 system in the reactive Gibbs ensemble. The VLE properties of the reactive NO-(NO)2 system were calculated using this method. The input files for the pure component Gibbs ensemble of NO (forcefield_GNO.in, settings_GNO.in, topology_GNO.in, NO_GNO,) and (NO)2 (forcefield_GN2O2.in, settings_GN2O2.in, topology_GN2O2.in, N2O2_GN2O2) have also been uploaded. This method was used to calculate the VLE properties of pure NO and (NO)2. Note: The names of the files have been modified to distinguish between the input files of different systems. Brick recognises inputs with names such as forcefield.in, settings.in, topology.in etc. For more details, please refer to the Brick manual.