This dataset contains the molecular dynamics (MD) simulations used in the paper "Combining Quasielastic Neutron Scattering and Molecular Dynamics to Study Methane Motions in ZSM-5" (A. P. Hawkins, A. Zachariou, I. P. Silverwood, C. Yong, P. Collier, I. Todorov, R. F. Howe, S. F. Parker and D. Lennon, J. Chem. Phys., 2022, 157, 184702)

4 simulations were performed using the DL_POLY MD package (I. T. Todorov, W. Smith, K. Trachenko and M. T. Dove, J. Mater. Chem., 2006, 16, 1911–1918.):
	Sim1: 4x methane molecules per unit cell in Silicalite
	Sim2: 4x methane molecules per unit cell in ZSM-5
	Sim3: 9x methane molecules per unit cell in Silicalite
	Sim4: 4x methane molecules per unit cell in ZSM-5


The top-level structure contains a folder for each simulation and a folder for the initial build of the model files ("CH4Sim_BuildModels").


"CH4Sim_BuildModels" contains a subfolder for each Model.
	
	Each Model folder contains coordinate files for the initial layout in .xyz file format.
		.xyz files have a two header rows with the total number of atoms (R1), the layout type (R2), and a row for each atom (R3-n)
			Each atom row has the atom type (C1) and the X (C2), Y (C3) and Z (C4) coordinates in Angstroms. C5 is not used at this stage.
	
	Each Model folder contains a subfolder containing the files which were used to turn the folded 2x2x2 supercell model into a set of DL_POLY compatible inputs using the DL_FIELD software package (C. W. Yong, J. Chem. Inf. Model., 2016, 56, 1405–1409).
		All files in this folder are human-readable UTF-8, the reader is referred to the DL_FIELD documentation for details.


Each top-level simulation folder contains a subfolder for each temperature the simulation was performed at (5 K, 95 K, 130 K, 170 K, 225 K, 270 K, 325 K, 375 K).
	
	Each temperature folder contains a subfolder for the equilibration and production runs which were simulated for each temperature as described in the paper.
		
		Each run folder contains the DL_POLY input (CONFIG, CONTROL, FIELD) and output (HISTORY, OUTPUT, REVCON, REVIVE, STATIS) files.
			All these files are human-readable UTF-8, the reader is referred to the DL_POLY documentation for details.
			The HISTORY files are the simulation trajectory, containing the positions, velocities and energies of all atoms in the simulation at 1 ps intervals. These trajectories were the basis for all analysis reported in the paper.
			
			Each production run has a subfolder containing the results of analysing the simulation trajectories using the MDANSE software package (G. Goret, B. Aoun and E. Pellegrini, J. Chem. Inf. Model., 2017, 57, 1–5)
				
				The .nc files are the internal MDANSE results files and are not human-readable.
				
				Each subfolder within the MDANSE folder contains the results of a single analysis as human-readable .dat files.
					
					"MSD" subfolder contains the calculated average mean squared displacement (MSD) of each atom type at 1ps intervals. The average MSD of the C atoms (equivalent to the centre of mass of the methane molecules) was the MSD value used in the paper.
					
					"SQw" subfolder contains the calculated scattering function for the simulation trajectories, simulating how the molecular movements would appear to a quasielastic neutron scattering measurement as described in the paper.