[gmx-users] Periodic Boundary Conditions & Location of Atoms Near Box Edges

Tsjerk Wassenaar tsjerkw at gmail.com
Thu Sep 17 16:05:48 CEST 2009

Hi Darrell,

No, you just have to make sure that the bond lengths are correct in
the periodic system. The PBC are invariant under translation.



On 9/17/09, Darrell Koskinen <darrellk at ece.ubc.ca> wrote:
> Dear GROMACS Gurus,
>  In order to correctly model an infinite graphene sheet using periodic
> boundary conditions, should the box edges be located at the midpoints
> between the atomic bonds?
>  Thanks.
>  Darrell
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
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