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Re: [ESPResSo-users] Question about the setting of agrid in L-B fluidics

From: Georg Rempfer
Subject: Re: [ESPResSo-users] Question about the setting of agrid in L-B fluidics
Date: Mon, 11 May 2015 17:43:20 +0200

We have had a similar question recently:

"simulating 4k long polymer with Langevin dynamics is hopeless. The dynamics of such a long chain is far too slow to obtain meaningful statistics in a reasonable time (human lifetime). The characteristic time scale increases roughly as N^{5/3}. If you need such long chains, you should use MC."
    - Peter Košovan 

On Mon, May 11, 2015 at 5:22 PM, Joe Ada <address@hidden> wrote:

I try to run a model with ions and polyelectrolyte in solution in external electric field. The polymer is a 20um long chain with 1600 beads and springs, and the total number of the coions and counterions are 3*1600. What I care about is the hydrodynamic interaction between different beads, beads-ions and ions from the LB part. 

What is the practical setting of this grid number? 

My understanding of the agrid is that it determines the spacial resolution of the fluid. In the user guide, it says "It should also be noted that the LB nodes are located at 0.5, 1.5, 2.5, etc (in terms of agrid).". May I assume the resolution is 0.5 agrid? Does that mean that I have to make this 0.5 *agrid smaller than the typical distance ion travels during time tau*MD time step? 


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