parameters in airebo potential file

Dear Lammps users,

I was trying to understand the parameters in the potential file CH.airebo provided under Lammps/potential directory, and I’m confused by the numbers after the first 5 cosine values in #gC1 and gC2 block. Are these values provided to fit spline function of gc term?

Thank you for your help!

These are the spline coefficients for g, i.e. 4 patches (with the
limits given before) of 6 coefficients (5th order polynomials) each.

Hope that helps,

2018-02-07 0:26 GMT+01:00 Shenli Zhang <[email protected]...>:

Hi Markus,

Thank you so much! I understand now.