[Top][All Lists]

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [ESPResSo] Shear Flow without NEMD

From: Olaf Lenz
Subject: Re: [ESPResSo] Shear Flow without NEMD
Date: Mon, 02 Mar 2009 13:54:21 +0100
User-agent: Thunderbird (X11/20090105)


Vincent Buerger wrote:
is it possible to apply a shear flow or velocity gradient to a simulation
box in ESPResSo without making use of the NEMD (non-equilibrium molecular
dynamics) algorithm?

So far, only the NEMD algorithm to create a shear flow has been implemented. One could think of other algorithms to create a shear flow, but you would have to implement the required extensions yourself. I don't think it should be very complicated.
The question, however, is: why do you want to do that?
The NEMD algorithm is an advanced algorithm that allows to do a shear flow simulation at constant temperature. What alternative do you want to use?

For example, can one play with the simulation box boundaries, and move the
top plate of the simulation box along one coordinate axis?

The problem is that there is no "top plate" in an ESPReSo simulation box. The box is periodic in all directions. Even if you would create a wall constraint, which is probably what you would think of as a plate, it is not suitable for transferring momentum to particles in the box.

Best regards


reply via email to

[Prev in Thread] Current Thread [Next in Thread]