[gmx-users] couette flow
gmx3 at hotmail.com
Wed Apr 23 14:55:12 CEST 2008
> Date: Wed, 23 Apr 2008 05:29:26 -0700
> From: schneemilch at yahoo.com
> Subject: RE: [gmx-users] couette flow
> To: gmx3 at hotmail.com
> --- On Wed, 4/23/08, Berk Hess <gmx3 at hotmail.com> wrote:
> > From: Berk Hess <gmx3 at hotmail.com>
> > Subject: RE: [gmx-users] couette flow
> > To: schneemilch at yahoo.com
> > Date: Wednesday, April 23, 2008, 7:27 PM
> > > Date: Wed, 23 Apr 2008 02:34:49 -0700
> > > From: schneemilch at yahoo.com
> > > To: gmx-users at gromacs.org
> > > Subject: [gmx-users] couette flow
> > >
> > > Hi,
> > > Has anyone here used gromacs to simulate couette flows
> > in slit pores? I can see that it would be possible to use
> > the pull code but I would like to be able to run in
> > parallel. Any tips before I begin modifying source code
> > would be greatly appreciated.
> > >
> > > Cheers, Matt
> > I don't see what this has to do with the pull code. The
> > pull code is made for forces between
> > centers of mass of groups.
> > There are already some external force options in the mdp
> > file.
> > But I don't see how you would set up an unbiased
> > couette flow.
> > In reality the flow is generated by a pressure difference.
> > In a simulation you can apply an external force or impose a
> > velocity profile.
> > But both these options make presumptions about the
> > force/flow profile.
> > Berk.
> Couette flow is shear driven, all you need is to have one pore wall moving relative to the other. I figure this could be done using the pull code by assigning each wall to a different group and using the pull code to increase the lateral distance between them at a constant rate. But it seems that the pull code does not work in parallel. Is there another way to prescribe the motion of one of the walls?
> Cheers, Matt
Ah, sorry, I confused it with Poiseuille.
The deform option does shear boundary conditions.
But if you want to move real walls, there is currently no simple option that gives
a group a constant velocity. The pull code should indeed do it. In the CVS version
the pull code also works in parallel.
BTW the reply address in your mail is your own address, instead of gmx-users,
I don't you if you caused this, or if something is wrong on the server.
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