what is the AIREBO potential file structure?

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1

Hi, all,

Could anybody help me to figure out what is that file structure of AIREBO potential file? Is that the first part for Brenner potential and LJ potential and the second for torsion potential? Where can I find Manuel for meanings of each term?

Thanks!

Best,
Jing

2

It is same as the values given in “A reactive potential for hydrocarbons with intermolecular interactions” by S. J. Stuart. Most of the values are same as those in REBO.
The general format is parameter name followed by it’s values. Initially for parameters with single value, it is value followed by the parameter.

3

Thank you!

But what are those huge amount of numbers listed below “# gC1 and gC2”? What are they stand for?

Appreciated!

Best,
Jing

4

Read the source code. Read the Stuart papers.
If that fails, send an email to the Stuart group ...

Steve