[lammps-users] Fix ave/spatial

Hi all:

I am studying a grain boundary in the ZrO2-Y2O3 system. In order to make atoms move, I am applying a force to some of them. As a result of that, the whole system is moving, as the grain boundary does in particular. I have viewed this by VMD from the trajectory file.

However, I wonder if the ave/spatial fix takes into account the movement of the center of mass of the system. In other words, when I perform the fix ave/spatial and divide the simulation box into several bins, are these related to the initial box or they change with time?

Any help is welcome…

Thanks!!

Juanjo

From the fix ave/spatial doc page:

Every Nfreq steps, when averaging is being performed and the per-atom
property is calculated for the first time, the number of bins and the
bin sizes and boundaries are computed. Thus if the simulation box
changes size during a simulation, the number of bins and their
boundaries may also change.

Steve

2011/2/21 Juan J. Meléndez <[email protected]>: