Counting the number of molecules at a region

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1

Hi all,

How can i count the number of atoms or molecules at a region? molecules are added to the region during simulation time continuously.

Thanks a lot
Yasti

2

Hi all,

How can i count the number of atoms or molecules at a region? molecules are
added to the region during simulation time continuously.

there is a compute reduce/region, that you can utilize and there are a
bunch of per-region functions including count() for equal style
variables.
those are easy to apply to atoms, but counting molecules is tricky, as
they may only be partially inside a region.
thus for molecules, you'd have to use some kind of heuristics, either
via counting atoms and dividing through the number of atoms per
molecule,
or by picking a particular reference atom (e.g. the oxygen atom in
water molecules) and only count these atoms.

axel.