We are working on the area of crystal structure prediction on polymer-small molecular ordered systems as well as crystalline organic structures. There are papers in the polymer industry where scientists have successfully predicted the order or arrangement of polymers in the crystalline polymers materials. Also few interesting papers in the material science area, where crystal structures of C, Si are predicted applying MD or AIMD calculations starting from disordered systems (amorphous) transformed into ordered systems.

We are looking forward to developing similar methodologies for small molecules and polymer-small molecule cocrystal materials. Could you please comment on the feasibility of the development of such methodologies for these materials? Also, please help us with some tips on the procedure and selection of forcite and basis sets for these calculations as a starting point.