[ase-users] Function delete atoms within a certain distance

[Michael Walter]

Am Mo., 18. Nov. 2019 um 19:01 Uhr schrieb Daria Tombolelli via ase-users <
ase-users at listserv.fysik.dtu.dk>:

> Hi all,
> ASE users.
>
> Is there an already implemented function that greps atoms within a certain
> distance from other atoms?
>

you might want to use the function find_connected() implemented in
gpaw.cluster.Cluster (
https://gitlab.com/gpaw/gpaw/blob/master/gpaw/cluster.py#L40)

Michael


> To explain: I have an equilibrated water box and want to insert a molecule
> in it and delete the water molecules that happen to be within 2Ang from any
> atom of the molecule.
>
> I wrote myself a function of course but I was wondering if there might be
> already a function implemented that I have been able to find.
>
> Best regards,
> Daria Tombolelli
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PD Dr Michael Walter
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