Output the first to the third shell around an atom

LAMMPS LAMMPS General Discussion
1

Hi everybody,

Can you please let me know how I can output (XYZ file) the first to the third shell around a special atom?

Thanks.

2

This is most easily done in post-processing.

A very, very long time ago (almost 20 years!), I did some demos for selecting water molecules around a central ion with VMD. You can find an archived copy here: Visualization and Analysis of Quantum Chemical and Molecular Dynamics Data with VMD

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3

Thanks a lot!