Compute for Finding Nearby Atoms


I’ve looked through the computes, and not sure if I missed something. I want to make a compute, and then dump, that records the IDs of atoms (of a certain type) within a certain distance R of a given atom i, for each atom. So an output file might include the following:

ID Nearby
1 5 462 1020
2 4 3265

I’m wondering if there is a compute that achieves something like this, or if a custom compute will be necessary.


how about this one?
you can output pairs with their distance and then post-process it into the list you want.



Thank you for your reply. It looks like this should work! I followed this template from the compute page:

compute 1 all property/local patom1 patom2
compute 2 all pair/local dist eng force
dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_2[1] c_2[2] c_2[3]
And this gives the information I need.  I appreciate the advice!