AMBER Archive (2003)

Subject: Re: AMBER: NaCl ion pairs in TIP3P water box

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Wed Sep 24 2003 - 15:53:39 CDT

> 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
    O
  + +
    O
   H H

Bill Ross

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu