AMBER Archive (2007)

Subject: Re: AMBER: Pi-pi interactions

From: Jiri Sponer (sponer_at_ncbr.chemi.muni.cz)
Date: Mon May 21 2007 - 08:28:22 CDT


Aromatic base stacking (with neutral stacking systems) is one of the
best approximated contributions in amber, deviations from
full quantum surfaces (MP2 as well as recently complete basis set
MP2 + noniterative triple excitations corrections) are minimal and
do not indicate presence of any specific pi-pi terms.

Best wishes, Jiri

> No, there are no pi-pi interactions in any of the AMBER forcefields. This
> is a quantum effect, and is not treated in any classical forcefield.
> Emulation of this effect can come about only via favorable van-der Waals
> interactions, and hopefully the physics is not upset by the qq/r
> point charge interactions.
>
> Dave
>
>
> On Mon, 21 May 2007, Roberto Veiga wrote:
>
> > Dear all:
> >
> > are the Amber force fields suitable to this kind of interaction (pi-pi)?
> >
> > []s,
> >
> > Roberto
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