COM moves after restarting calculation

[LS]

Hi,

Thanks for your reply. Yes I have "Center coordinates" as True in my
input. But I thought it was mandatory to give that when asked to
perform the Poisson solver?! Is that not correct?

Thanks again
Lakshmi

On May 23, 10:18 am, Teodoro Laino <teodor... at gmail.com> wrote:
> switch off the "center molecule" (which very probably is in your input file)
>
> On May 23, 2011, at 5:12 PM, LS wrote:
>
> > Hi,
>
> > I am performing a BOMD on an isolated system in a box with Wavelet Poisson solver. I center the coordinates within the cell as required by the Poisson solver. I find that when I restart the BOMD calculation (to do more time steps), right at the beginning, there is a movement of the center of mass of the entire system. Although, this is not going to affect the physics, it is a distracting feature when viewing the final trajectory (for all the time steps before and after the restart). Is there some way this can be avoided?
>
> > Thanks
> > Lakshmi
>
> > --
> > You received this message because you are subscribed to the Google Groups "cp2k" group.
> > To post to this group, send email to cp... at googlegroups.com.
> > To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
> > For more options, visit this group athttp://groups.google.com/group/cp2k?hl=en.