Hi All,
Is there a way to dump out atom pairs whose seperation distance ( or distance between atom pairs) lie in a certain range or lie above some cut off. I am trying to locate position of a crack tip and want to dump out atom pairs for which bond is beleived to be broken.
Thank you
Yojna
NCAT
Dump local can dump out all pairs and their distance using output
from compute pair/local. But you'd have
to post-process the dump file to extract the ones with dist > value.
You might be able to run the values from compute pair/local thru
something like fix ave/histo or compute reduce to find the biggest
one(s).
Steve