How can I improve my input file?

Dear all,

Thank you for your time in advance. I am conducting some research for my master’s thesis and I am using ReaxFF to study the pyrolysis reactions happening in lignocellulosic biomass. I am very interested to know how the energy of the bonds decreases as the pyrolytic process goes on but I am not quite sure what command I should use. Will I be able to obtain information about the energy of the bonds by just analysing the bond order? Or am I supposed to introduce a compute command that might have gone over my head?

Any suggestion is welcome. Thank you in advance for your time again

Grass3.lmp (7.5 KB)

You are already accessing the total energy of the bonded interactions through compute pair. That is all there is in terms of bond energy.
If you want more detailed information, you will need to modify the source code according to your specific needs.

P.S.: Your input is not consistent, though, you are using “pair_style reaxff” and “compute pair reax/c”.

1 Like

Yes, thank you. I noticed that as soon as I got the script running. And also, in write_data, I was not allowed to type temperature nor temp, it reported “error”. Thank you Mr. Kohlmeyer