Atom missing problems in bond break simulation

Hi Hao,

How do you know a reaction is occurring? The only sure way to know, aside from the topology change, is to print it out. For example, in your script, you can add f_1[1] to your thermo_style command. This will print out the cumulative number of reaction occurrences. If bond/react indicates a reaction occurs, but there is still no topology change, then I will take a closer look.


Hi Jacob, thanks for the suggestion. You are right. My bonds didnt break when I wrote to you. I believe there should be some breakage because there is a sudden drop of the stress curve, which normally corresponds to bond breakage. However when using Morse bond style, the bond force will rise first and then drop suddenly with bond stretching without any bond breakage. I have modified the template and everything goes well now. Btw, bond/react is a really good tool. It basically solve all the ‘atom missing’ problems in my simulation.

Best regards