inquiry about force field implementation

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1

Dear Lammps developer,

I was wondering if you could help me to implement a modified Tersoff potential in Lammps?

In the current tersoff/mod pair style, comparing to the cited paper (M.V.R. Murty, H.A. Atwater, Phys Rev B, 51, 4889 (1995)), it lacks of F1(N) and F2(N) terms in the equation. Is it possible to add these two terms in it?

F1(N) and F2(N) are functions of coordination number N. They are obtained by spline fit of discrete values with integer N number.

Thank you for your help!

Best regards,
Shenli

2

I think you can always take a copy of the tersoff potential .cpp and .h files in the src folder and the first step would be to rename all instances in the copied files of TersoffMod to the new name of your potential.

Thereafter, you should need to modify both the “compute” and “single” methods to reflect your changes.

Regards,

Khalid Abdelaziz

3

Dear Lammps developer,

I was wondering if you could help me to implement a modified Tersoff
potential in Lammps?

http://lammps.sandia.gov/doc/Section_modify.html