Re: AMBER: NaCl ion pairs in TIP3P water box

From: Bill Ross <>
Date: Wed, 24 Sep 2003 13:53:39 -0700 (PDT)

> However, I invariably end up with ion pairs by the time I reach the
> 150-200 K stage of this procedure. The appearance of ion pairs does
> occurs with or without Step 4; I added that as an additional attempt
> to keep the ions apart.
> Does anyone have an idea what I might be doing wrong here?

That's the norm. Same-charge ions form pairs with pairs of
waters, e.g.

   H H
  + +
   H H

Bill Ross

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Received on Wed Sep 24 2003 - 22:53:01 PDT
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