structure_cif_files:
cif files of all rotamers and functionalized derivatives generated using the MOF functionalizer and rotation code

gcmc_simulation_setup:
intput files for GCMC simulations using RASPA

lammps_simulation_setup: 
in.deposit_H - example initial simulation to insert desired number of guest molecules into MOF
in.diffusion - example simulation input to sample 30 ns of trajectory, using a restart file ouput from in.deposit_H
calc_msd.py - a script to read dump.lammpstrj trajectory output to calculate the MSD

lammps_datafiles: 
lammps datafiles generated using Lammps_interface to convert CIF file structures


