All,

I have some energy minimised polymers in a periodic box and would like to perform some tests to find the radial distribution function of the adsorbed molecules with respect to specific atoms within the polymer. I don't see a way of doing this is materials studio though. I performed the adsorption using the sorption tool (setting were fixed pressure and metropolis method with the energy distribution, density and energy fields returned using CO2 as the molecule being adsorpbed) which seems to return the adsorption points as a field. However, the only analytical tools for calculating the RDF are either in the Forcite or Mesocite modules require either centroids or atoms.

Is there a way of displaying the adsorbed molecules in the .xsd output as atoms rather than as a field? Can I do this using the sorption tool or do I have to use some other module?