AMBER: AMBER question: perturbed charge twice the unperturbed

From: Edward M <>
Date: Sat, 8 Nov 2008 23:36:54 -0600

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

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
Received on Fri Dec 05 2008 - 11:29:57 PST
Custom Search