Thanks for the clarification.
On Fri, Aug 2, 2019 at 11:52 AM David Cerutti <dscerutti.gmail.com> wrote:
> In fact, the anti-correlation between the 1-4 and other non-bonded energies
> is pretty strong. There are other ripples one can encounter, like the
> average solvent charge density around a molecule as a function of distance
> from the molecular surface. It'll go net positive, net negative, net
> positive again, until it finally flatlines a few solvent particle shells
> out.
>
> Dave
>
>
> On Fri, Aug 2, 2019 at 8:42 AM David A Case <david.case.rutgers.edu>
> wrote:
>
> > On Thu, Aug 01, 2019, Lod King wrote:
> >
> > >I wondered why the sighs of 1-4 E terms are opposite with VDW and EEL?
> >
> > Why not? On average, (in your simulation) the 1-4 nonbonded terms are
> > repulsive (atoms involved tend to be closer together, and often have the
> > same charges). On average, other nonbonded terms are net negative.
> >
> > I see no reason to treat this as an odd behavior.
> >
> > ...dac
> >
> >
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Received on Fri Aug 02 2019 - 12:00:04 PDT
