Re: Shear flow: Lees-Edwards Boundary Conditions

From: Richard Wood (rwoodphd_at_yahoo.com)
Date: Sat Jan 19 2008 - 12:57:12 CST

Good luck simulating fluid flow, that's all I can say.

Richard
 
Richard L. Wood, Ph. D.
University of Minnesota
Dept. of Medicinal Chemistry,
College of Pharmacy
717 Delaware St. SE
Minneapolis, MN 55414-2959

----- Original Message ----
From: Prabhakar Bhimalapuram <prabhakar.bhimalapuram_at_gmail.com>
To: namd-l_at_ks.uiuc.edu
Sent: Friday, January 18, 2008 5:44:10 PM
Subject: namd-l: Shear flow: Lees-Edwards Boundary Conditions

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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