Hi all, I am currently trying to figure out a way to extract data on specific atoms from a series of .xsd files. Basically I would like to write a script which gives me the cartesian coordinates of specific atoms (preferably by ID, as identified in an xsd file).

Just to give some background information, I am studying the effect on increasing strain on a particular molecule, so this will generate a large number of .xsd files. Then I would like to monitor 4 particular atoms in the system and get their cartesian coordinates from every generated file so as to see how these change with increasing stress. Preferably I would like to extract them through their ID, because I assume the ID number stays the same from one file to the other (?)

I would really appreciate if someone could help me with this. Thank you very much!

Christine