[DFTB-Plus-User] KeepStationary

Linas Vilciauskas l.vilciauskas at gmail.com
Wed Feb 27 19:27:20 CET 2013


Dear Ben,
I'm tracking the coordinates as printed in the .xyz file. I can see
that they are not folded back into the box, which should also be the
default behaviour (ShowFoldedCoords = No; according to the manual).
Moreover with folded positions it would be impossible to see the COM
moving.

Cheers,

Linas

On Wed, Feb 27, 2013 at 12:59 PM, Ben Hourahine
<benjamin.hourahine at strath.ac.uk> wrote:
> 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,
>             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
>
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>         registered in Scotland, number SC015263
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