get x y z id of atom in region

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1

Hello,

I would like to specify a region and get the atom ID so that I can then use it’s x, y, z coordinates. The goal is to be able to output the distance of two atoms as the simulation runs.

Any ideas?

Thanks

2

Hello,

I would like to specify a region and get the atom ID so that I can then use
it's x, y, z coordinates.

this is not directly possible, since a region can have multiple atom
ids or none in them. how do you propose to handle this?
also, this approach has lots of complications due to inefficient
communication patterns and having to handle PBC and minimum image
conventions.
if anything, it might be possible in a python style variable using the
lammps python wrapper to obtain per atom information. but as mentioned
above, this is likely to be complex, tedious and not very efficient.

The goal is to be able to output the distance of
two atoms as the simulation runs.

have you considered using compute pair/local?

axel.