[gmx-users] Lipid Bilayer on the Graphene or GO substrate

[朱文鹏]

Dear all,

I am trying to set up an all-atom MD simulation to investigate the
interaction between lipid bilayer and infinite substrate of graphene or
graphene oxide. The edge effects of graphene and graphene oxide are not
what I am concerned. The lipid bilayer is placed on the
substrate parallelly in the x-y direction.

I know the pressure coupling method of "surface-tension" can control the
surface tension in the x-y plane. But it is only for the whole system. The
lipid layer and graphene substrate are both infinite in the x-y direction.
Can I control the pressure of lipid bilayer and infinite substrate
separately? Otherwise, should I change the lipid bilayer to a finite one
but still with zero surface tension, or change the graphene substrate to a
finite one but without edge effects?

How can I remove the edge effects from a finite graphene or GO layer? Do
you have any suggestions? I will very appreciate that. Looking forwards to
your reply.

Best,
Jason