some quertions about compute centro/atom command

Dec 25th
Dear Axel,

Thank you for replying me. My question is that I use the compute centro/atom command to calculate the value of the centro-symmetry parameter CS. And I want to get the atoms’ id which CS=9~20. Then I want to put these atoms in a group. I used a matlab file to choose these atoms,and put these atoms’ id in a file (like 1.txt), then I have writed a script compile into lammps to read this file (1.txt) . I feel this is complicated , do you have a better way to solve this problem?


The problem here is that the group’s members will change every time you calculate CS. Hence the traditional mechanism is to post-process dumps.

If you use a logical mask you can identify them that way, and store that in a variable. If that helps. If you are after the position of some feature (eg a dislocation) you can use this method to locate the feature ‘on the fly’.