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

Joonho Lee lee263 at illinois.edu
Fri Apr 16 02:47:19 CEST 2010

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

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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