1- Examples of coordinate, topology, and run files can be found in "Topology_Coordinate_Run" folder. 2- The code which identifies and calculates π-π interactions and examples of required coordinate and index files for this calculation are provided in "pi-stacking" folder. 3- The code by which the scattering patterns were calculated is provided in "Xray" folder. The input files for each model are placed in the corresponding folder.
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