On 2013-08-07 22:50, 朱文鹏 wrote:
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.
Why not make a periodic graphene layer (you will have to generate the
topology yourself)? You can put anything you like on top of it, and the
have pressure coupling only in the normal direction.
Best,
Jason
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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