[gmx-users] Infinite system PBC and Bonded Interaction

[Mark Abraham]

Eudes Fileti wrote:
> I am simulating a infinite graphene sheet in water.
> The expected is that the system it is infinite in xy plane.
> But after the simulation I note that the edges of the box (in particular
> the graphene) are not replicables, i. e., it do not match with its
> images. I suspect that I may be wrong in using any option mdp  file
> I got the same result for both full and xyz for option pbd.
>  
> What have I to do to my system be infinitely replicated,
> with all its bonded interaction matching?

There's some advice here for an analogous problem that might help - 
http://wiki.gromacs.org/index.php/Carbon_Nanotube

Mark