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 - 12:00:02 PDT
