AMBER Archive (2007)

Subject: AMBER: PME and counter ions

From: Chris Moth (chris.moth_at_vanderbilt.edu)
Date: Wed Dec 19 2007 - 18:21:46 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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