Fix acks2/reaxff


I have a question about Acks2/reaxff and I would be thankful if you could help me. This is my force field:
Microsoft Word - 1784953_File000015_28716715.docx (

As is mentioned in the LAMMPS manual these parameters should be defined in the potential file so that we can use FIX ACKS2/REAXFF command:
bond_softness, itype, chi, eta, gamma, bcut

I looked at the potential file and I found these parameters which have been defined in this file:

do these parameters which have been define for EEM work for ACKS2?
My program is running but I am not sure about the accuracy of my outputs.

Thank you in advance for your help.

To confirm accuracy and correctness, you have to try and reproduce the results from the publication you are studying. Nobody can tell you from just a few quoted comments from a potential file.
Also, there are many possible opportunities in a simulation input that can result in inaccurate data (that is, worse than the approximations already included in the model) beyond just the potential parameters.
The publication where you have taken the parameters / potential file from should clearly state how those are to be used. So you are in a better position to figure out what you are asking than any of us here.

Thank you. Actually, my question is:

when my program runs with this fix does it mean my potential file has all parameters that fix acks2/reaxff need them?

No. A simulation that does not crash is not automatically correct. It can still be completely bogus.

Technically speaking, even if you can reproduce published results, you may still have errors that just don’t show when computing the properties you are checking against. MD results can be “wrong” in very subtle ways. That said, results may look different, but can be statistically equivalent and thus still correct.