VMD-L Mailing List

From: Lechuga, Javier (j.lechuga_at_cranfield.ac.uk)
Date: Fri May 25 2007 - 08:10:27 CDT

Hello,

In order to get the coordinates of the atoms of one frame in a Molecular Dynamics simulation, I am using the script attached.

It seems to work fine, however, when I have periodic boundary conditions, I am getting the coordinate values of the periodic atom. Therefore, when I represent those values, I see the atoms jumping from one side to the other.

I wonder if there is a way to obtain the global coordinate values of the atoms.

Thank you