I don't know. Try running your simulation without the
pair potential and see if the CNT atoms move with the box.
Then if you turn on the potential and they no longer do,
it indicated the pair potential is responsible for the change.
Steve
I don't know. Try running your simulation without the
pair potential and see if the CNT atoms move with the box.
Then if you turn on the potential and they no longer do,
it indicated the pair potential is responsible for the change.
Steve