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

[Joonho Lee]

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.
 
 
Thanks,
Joon


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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