AMBER Archive (2003)

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

From: Jiri Sponer (sponer_at_ncbr.chemi.muni.cz)
Date: Thu Sep 25 2003 - 06:59:51 CDT

>
> >I would possibly try to reduce the charges below 1 in
> >absolute value to see if any change due to a shift in compensation
> >of errors.
>
> Very interesting idea; I'll have to play around with the charges a
> bit.

   Please do not expect too much, since this will worsen
   for example the water - ion and solute - ion
   direct interactions (these are already underestimated).
   Nevertheless, in your case you need to get rid of the
   pairs by any available mean.
   I would be very interested to see the outcome.

   Interestingly, we did some NaCl simulations before for
   G-DNA with no visible problem. KCl was not successfull.

   Best wishes, Jiri

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