[gmx-users] Is PME related to nslist??

Mark Abraham Mark.Abraham at anu.edu.au
Fri Apr 16 15:43:29 CEST 2010

On 16/04/2010 10:47 AM, Joonho Lee wrote:
> Dear all,
> I am a little bit confused about electrostatic force calculation
> and need some clarification about PME.
> I normaly use PME for electrostatic force
> and rlist(=rcoulomb) is the parameter for real-space calculation.
> As you know, rlist is related NS and nstlist (the neighbor list update frequency).
> If I set nstlist=10, the neighbor list does not change between successive NS.

The neighbour list changes at each step whose remainder after division 
by nstlist is zero.

> Q : In the real-space calculation procedure of PME,
>       are the particles in the neighbor list only considered??

Yes. All particles that might be involved in non-bonded interactions are 

> If it is, when a new particle comes into the rlist,
> the PME calculation does not reflect the change until the next neighbor list update.



> Thanks,
> Joon
> ------------------------------------------------------------------------------
> Joonho Lee
> Department of Mechanical Science and Engineering
> 3213 Beckman Institute
> University of Illinois at Urbana-Champaign
> 405 N. Mathews Avenue
> Urbana, IL 61801
> Email: lee263 at uiuc.edu
> Phone: (217)778-9536

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