AMBER Archive (2008)

Subject: AMBER: AMBER question: perturbed charge twice the unperturbed

From: Edward M (
Date: Sat Nov 08 2008 - 23:36:54 CST

I was just wondering why the unperturbed charge is one half of the perturbed
one (or the other way around). Some time ago I read a justification on why
not neutralizing charge is ok for a very long cell, however this situation
makes me wonder.

Please help!


> charge CMPLX
Total unperturbed charge: -0.9998
Total perturbed charge: -1.9996

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