About the ReaxFF/bonds

[Shusen_Guo1]

Hello, everyone!

I have a question about the fix reaxff/bonds.
When using fix reaxff/bonds, I can get the bond order of each bond. But when I calculate the atom bond order (sum of all bonds), I find that the atom bond order does not equal the sum of each bond order. Could you please help me about this question?

Another question is: whether the output bond order have been corrected for overcoordination?

Appreciate for your help!

Best regards,
Shusen Guo

[akohlmey]

@Shusen_Guo1

I find that the atom bond order does not equal the sum of each bond order. Could you please help me about this question?

From your description it is not clear to me what it is exactly that you are computing and what you are comparing to what.

@Shusen_Guo1

Another question is: whether the output bond order have been corrected for overcoordination?

The bond order information is taken from the ReaxFF calculation, the fix does not calculate anything, it just post-processes the available data. So any corrections would have to be applied directly to the ReaxFF calculation and thus depend on the ReaxFF parameter file settings.