Coarse-grained methanol trajectory

This dataset is a supplement to the paper "Thermodynamic Transferability in Coarse-Grained Force Fields using Graph Neural Networks," available at https://arxiv.org/abs/2406.12112. To create this dataset, an all-atom trajectory of liquid methanol was generated using the GROMOS 54A7 force field and the LAMMPS software package. The coarse-grained mapping described in the aforementioned paper was applied to the trajectory; the resulting positions, velocities, and forces are provided here. Additionally, the periodic cell is reported, as well as values of the radial distribution function calculated using the coarse-grained positions. For completeness, mass and species arrays are also included. The original all-atom trajectory was generated using a Nosé-Hoover thermostat at 700 K. After equilibration, 50,000 timesteps of 1 fs were computed and every 500th frame recorded. The resulting 100 frames were used to generate this dataset. The data is stored in a single Numpy .npz file, which contains eight arrays: key shape size (bytes) data units cells (100, 3, 3) 7200 Å forces (100, 1024, 3) 2457600 kcal/mol/Å masses (100, 1024) 819200 amu positions (100, 1024, 3) 2457600 Å rdf_bins (300,) 2400 Å rdf_values (300,) 2400 unitless species (100, 1024) 819200 unitless velocities (100, 1024, 3) 2457600 Å/ps Total size of file: 9.03 MB