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
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