I ran three simulations: (1) Water and quartz, (2) quartz only, and (3)
water only.
With pp.x I obtained the electron density along a coordinate for each
simulation. Then I did:
deltaRho = Rho(Water) - Rho(WaterOnly) - Rho(QuartzOnly)
Which yielded how the electron density is perturbed on each
How did you compute the "charge on water"?
Paolo
On Mon, Oct 15, 2018 at 5:57 PM Dan Gil wrote:
> Dear QE Users,
>
> I am trying looking at how the electron density redistributes itself when
> two objects are in close proximity. The two objects in questions is a water
> molecule and a quartz
