[CPMD-list] isolated molecule translation during dynamics

[Yong Zhang]

Hi,

I am running BOMD on a isolated, neutral, small molecule (with dimension <
5A). I used symmetry=1 with a "large enough cell" of 12A. No" NOSE" was
used. I found the molecule translated a lot during the MD: the molecule was
at the center of the box (0,0,0) in the beginning, but the coordinates
changed to something like (-80, 95, -130) after a while, which is much
larger than the box dimension. I checked the molecule structure, it seems
ok. But will this cause any problem? Is there a way to remove this
translation?
Thanks

Yong
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