PME and net charge in the system

From: Salvatore Mario Cosseddu (
Date: Thu Oct 27 2011 - 12:00:12 CDT

Dear all,

How NAMD manages a net charge in the system? i.e. A very big system with
many charged elements where positive and negative charges are
unbalanced, let's say total charge +3 or -4. My idea was that PME do not
converge, But it seems that NAMD does not complain. May you tell me if
some different approximations are used to handle these events?


Salvatore Cosseddu
PhD student
Centre for Scientific Computing and School of Engineering
University of Warwick
Coventry CV4 7AL
United Kingdom

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