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[icamps]

Hello,

I am trying to add water molecules to a nanoring made of Si.

When using 300 water molecules, they are always distributed outside the ring. Only when I add 500, will there be water molecules inside the ring.

How can I force PACKMOL to always start adding water molecules from the center or inside the nanoring?

Regards,

Camps

[lmiq]

You have to add some constraint to the water molecules such that the are in the region you want. Without further information, I would guess that you need a inside cylinder constraint (see constraints of type 9 in https://m3g.github.io/packmol/userguide.shtml).

[icamps]

As my system is a ring, won't the sphere be the better constraint, thinking on a 3D distribution of water molecules?

[lmiq]

I don't know... That depends on what you need.