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

[Mark Abraham]

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 
listed.

> 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.

Yep.

Mark

> 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