Version 9c is now available for use with DS 2.1. This script was originally developed to display the periodic boundary constraint limits defined in a msv or mol2 file. However, it also can write information about the xyz limits of the molecule system. If run from Discovery Studio the periodic boundary constraints (PBC) are displayed as plane monitors. If requested the output will contain the actual xyz extents, geometric center, center-of-mass, and PBC limits (if any are set). This DiscoveryScript should recognize if it is run from DS or run standalone and generate appropriate results. A sample input file and example output are given.
* New as of version 9 is the ability to display the current xyz extents if no periodic boundary conditions are in the file. Note the file header describes how to add pbc data to a mol2 file if you want to use it for pbc calculations but did not create the file in Discovery Studio using the Solvate protocol.