From: Olaf Lenz (
Date: Sat Jun 27 2009 - 10:44:53 CDT


Alberto Sergio Garay wrote:
> I also want to ask you if there is any way to come back to my starting
> coordinates system after it has been wrapped, using pbctools. Or do I
> have to reload my trajectory again if I need to run the calculation on
> other residue?

There is no unique way to return to the original coordinates than to
reload the trajectory. Of course, if all coordinates initially were in a
single image of the unitcell, you can simply wrap the system into that
cell, but otherwise, the operation is irreversible.