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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Received on Wed May 23 2007 - 06:07:24 PDT
