[gmx-users] Infinite system PBC and Bonded Interaction
fileti at ufabc.edu.br
Thu Apr 24 20:49:18 CEST 2008
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?
Eudes Eterno Fileti
Centro de Ciência Naturais e Humanas
Universidade Federal do ABC
Rua Catequese, 242 - 3º Andar
09090-400 Santo André - SP Brasil
Tel: +55 11 4437-1600 ramal 408
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users