AMBER: PME and counter ions

From: Chris Moth <>
Date: Wed, 19 Dec 2007 18:21:46 -0600 (CST)

> Does a simulation need to be charge equilibrated?
> I am running some MD simulations with my total charge equals -4

That should not work well in a periodic box. It certainly would seem to
be at least unphysical to simulate infinitely repeating, negatively
charged boxes.

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Received on Sun Dec 23 2007 - 06:07:11 PST
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