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: lee...@uiuc.edu
Phone: (217)778-9536
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