I had a hard time looking for the 'real' units version of AIREBO in lammps, so i made one myself and its available for all at https://sites.google.com/site/mechapple1501/pages/CH.airebo_real?attredirects=0&d=1
Cheers
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Thanks for the effort.
I tested the validation of the converted AIREBO. Ceteris paribus, it gives a strength 30% greater than that obtained using the original AIREBO for a CNT.
I scrutinized both of the files and compared them against each other. You have changed merely the energy terms using the conversion 1 ev = 23.06 kcal/mol. However, if you look at the AIREBO paper, Stuart et al. (2000), there is a bunch of dimensionless factors defined to regulate the interactions. I presume they have been obtained with the energy terms in ev as an underlying assumption. Therefore, it totally makes sense to me that no potential, including Tersoff and PCFF (as a colleague of mine and I have already tested), could be simply adjusted to other units without taking every single factor and parameter into consideration.
Cheers,
Hessam
students.ou.edu/Y/Hessam.Yazdani-1/
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