Shear flow: Lees-Edwards Boundary Conditions

From: Prabhakar Bhimalapuram (prabhakar.bhimalapuram_at_gmail.com)
Date: Fri Jan 18 2008 - 17:44:10 CST

Hi:
  I am interested in simulating the shear flow in atomic fluid, at
constant pressure. I came across this informative tutorial
http://www.ks.uiuc.edu/Training/Tutorials/science/forces/forces-tutorial-html/node3.html#SECTION00035000000000000000
. I can see that the shear force is added to each atom, but I am not
sure if the Lees-Edwards Boundary condition is applied when
calculating the inter-atomic forces.

  What, if any, boundary conditions are applied in that particular
tutorial ? How can the Lees-Edwards boundary condition be applied in
NAMD ?

Thank you in advance,
Prabhakar

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