Hi all,

This may be a very simple question, but how should I write a script that assigns each penetrant molecule to a set? I currently have 50 N2 molecules in a unit cell, and manually grouping two N atoms and defining a set is too tedious. Could anyone please help me with the scripting?

Also, on that note, once I have each of the penetrants defined as individual sets, how would I go about writing a script that calculates the MSD of all penetrants, generating 50 different MSD data? It seems that this could be simply done by naming each penetrant as "pentrant1," "pentrant2," and so on, and changing the numbers and using an iterative process. I'm just not sure about how to change the "#" part of the script my \$setName = "pentrant#" in an iterative process.

Any help will be greatly appreciated!

Best Regards,

Matthew