[CPMD-list] isolated molecule translation during dynamics

[Juerg Hutter]

Hi

check the manual for the keywords

SUBTRACT COMVEL
SUBTRACT ROTVEL

regards

Juerg Hutter

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Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Sat, 20 Jan 2007, Yong Zhang wrote:

> 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
>