Getting ids from compute coord/atom

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1

Hi all,

I know that compute coord/atom calculates the coordination number for each atom in a group. I was wondering if there is any way to not only get the number of atoms, but also the ids of those atoms. I know I could output the full neighbor list, but in that case I would get all the atoms inside the lj cutoff distance and I just want those that are in the cutoff defined in this compute. Is there any way for doing this?

Thanks a lot.

2

Hi all,

I know that compute coord/atom calculates the coordination number for each
atom in a group. I was wondering if there is any way to not only get the
number of atoms, but also the ids of those atoms. I know I could output the
full neighbor list, but in that case I would get all the atoms inside the lj
cutoff distance and I just want those that are in the cutoff defined in this
compute. Is there any way for doing this?

i don't think, compute coord/atom is the right place to look for the
information you are looking for.

instead, i would try to set up a post-processing calculation for using
rerun and then set the cutoff to the desired value and use compute
pair/local to output the matching pairs.

axel.