A collection of scripts to manipulate the output of DL_POLY when simulating guest diffusion through porous organic cages:

• dl_poly_parse returns physical properties from OUTPUT for plotting
• dl_poly_conv converts REVCON to .pdb or .xyz
• dl_poly_com finds the centre of mass of cage molecules and guests to follow guest motion, calculates mean squared displacement and cage pore and window radii. It is a victim of feature creep.