how to introduce a repulsive term to Buckingham potential?

LAMMPS LAMMPS Mailing List Mirror
1

Dear all,
Recently, i am studying the silica system. Many articles refer to the BKS potential: U = Aexp(r/rho)-C/r6, and some introduce a repulsive term to avoid the diverging at small interatomic distance, i think the potential like this: U = Aexp(r/rho)-(C/r6)*(D/r**12). I want to konw which pair_style can describe this modified BKS potential?
Looking forward you replying.

Yours
Sincerely

2

Dear all,
Recently, i am studying the silica system. Many articles refer to the BKS potential: U = Aexp(r/rho)-C/r6, and some introduce a repulsive term to avoid the diverging at small interatomic distance, i think the potential like this: U = Aexp(r/rho)-(C/r6)*(D/r**12). I want to konw which pair_style can describe this modified BKS potential?

​you have three options:

  • write a custom pair style in C++ based on the existing buckingham potential
  • use pair style table (please search the mailing list archives, suitable tables have been posted to the list multiple times)
  • use pair style python to implement the interaction and then use pair_write to generate suitable tables (unless you don’t care about performance).

axel.

​