how to determine the derivatives in void PairAIREBO::spline_init() in the file pair_airebo.cpp

Dear all,

This is from Southeast University, China.
I am a PhD candidate and right now I am writing a program which relates to the airebo potential.
I have read the code in a file named as “pair_airebo.cpp” as the listed references.
I am confused that there is an difference between the values of derivatives you chose in the code and the referenced values in J. Chem. Phys. 112 (2000) 6472-6486.
The values in the code in line 4152~4162 are 0.0187723882, 0.031209…, while they are 0, -0.026250… in the Table IX, Page 6484, in reference (J. Chem. Phys. 112 (2000) 6472-6486) accordingly.
I really appreciate that you would like to give some clues on this.


I suggest you contact Steve Stuart's group (CCd). They have verified
that the AIREBO in LAMMPS is essentially an exact match to their published