[DFTB-Plus-User] KeepStationary

Ben Hourahine benjamin.hourahine at strath.ac.uk
Wed Feb 27 18:59:18 CET 2013


Dear Linas,

which positions are you tracking, for example have you tried setting 
ShowFoldedCoords = No ?
The folded case won't preserve the centre of mass, since every time an 
atom moves over the
central cell boundary and is folded back, the CM will jump.

Regards

Ben


On 27/02/13 16:58, Linas Vilciauskas wrote:
> Dear dftb+ community,
> I'm doing NVE md with a bulk periodic system, and I've just noticed
> that the center of mass starts to move in a longer run even with the
> KeepStationary explicitly set to "Yes". Can somebody comment on this?
>
> Cheers,
>

-- 
       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
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     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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