Mark.Abraham at anu.edu.au
Mon Feb 4 12:04:51 CET 2008
rohit gole wrote:
> Dear All,
Please use a descriptive subject line so that people can use that to
work out whether they might be able to help you.
> I am trying to simulate tetrahydrofuran molecules with 3 layer gold surface.
> However, I would like to constrain my system in Z direction. I have
> tried to do that by increasing the box size in z direction by 3 fold but
> I still found few molecules coming toward other side. Is there any other
> way to implement the boundary conditions only in XY plane?
I'm afraid I don't understand this description of what you're trying to
do. Please have a read of the manual sections on *restraints* (not
> or to have a
> repulsive wall potential at some z?
That's not implemented.
> And is it possible to place the system at the z=0 plane instead of
> having it at the center of simulation box either by using editconf or
> some other?
No, but you can use trjconv after the simulation to get various effects.
It's just a translation anyway....
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