benjamin.hourahine at strath.ac.uk
Wed Feb 27 18:59:18 CET 2013
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.
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?
Dr. B. Hourahine, SUPA, Department of Physics,
University of Strathclyde, John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine at strath.ac.uk
Strathclyde 2012 THE Awards UK University of the Year
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263
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