FW: [gmx-users] couette flow

[Berk Hess]

From: gmx3 at hotmail.com
To: schneemilch at yahoo.com
Subject: RE: [gmx-users] couette flow
Date: Wed, 23 Apr 2008 11:57:17 +0200











> 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.


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