If you want to calculate reaction coordinates between two structures you need to make sure that the structures haven't been rotated or t...

This is another post where I'm cheating a bit -- this is a windows program running in wine. Let me explain. Sometimes you absolutely n...

This is a silly little script -- ECCE, which I use to manage all my computations, is very particular about what XYZ files it can and cannot ...

What I'm showing here is probably overkill -- there may be better ways of doing this with sed/awk*. However, since I had most of the cod...