COM moves after restarting calculation

LS laksh... at gmail.com
Mon May 23 15:12:31 UTC 2011


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20110523/a7e957a3/attachment.htm>


More information about the CP2K-user mailing list