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

Darrell Koskinen darrellk at ece.ubc.ca
Thu Sep 17 10:39:15 CEST 2009

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?



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