using hybird potential

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1

I want to use a potential joined with ZBL and polynomial in LAMMPS. The potential is given by

F®=ZBL r<=r1;

F®= p5r^5+p4r4^4+p3r^3+p2r^2+p1*r+p0 r1<=r<r2

F®=(a+b/r)e^(-cr)*Fc® r=>r2

Where Fc® is a cut-off function, given by

Fc®=1 r<=rc-rd

Fc®=0.5*(1-sin(Pi*(r-rc)/2*rd)) |rc-r|<=rd

Fc®=0 r=>rc+rd

I want to know is there a suitable pair_style to describe the polynomial and the long-range part of potential? or I could only use the pair_style table to fit the potential into LAMMPS.

Thanks

Yi YU

2

My guess is that using "pair_style table" is probably your best choice.

Hope this helps
Andrew

(Speed: I suspect that using "pair_style table" would be faster than
writing your own pair style which calculates e^(-c*r) or
sin(Pi*(r-rc)/2*rd). I have noticed that "pair_style hybrid" +
"table" can sometimes be slow.)