[lammps-users] pair_style table with Coulomb

LAMMPS LAMMPS Mailing List Mirror
1 
Hello,
   Is it possible to use "pair_style table" along with Coulombic interactions?

Specifically, I want to be able to model a system where the particles
carry a charge and in addition, interact via a 9-6 potential. In this, I

want the coulombic interactions to be treated using Ewald summation.

I was planning to use lammps and feed in the 9-6 part of the interaction
via tabular form for this purpose.

Thanks for your help,

Best,
Bala
2

Bala,

It definately is possible. However, you will have to write a new pair style, say pair_table_coul_long, that includes the coulombic interactions. You could do that to beg, borrow, and steal from other pair styles that already include coulombic interactions, like pair_lj_cut_coul_long. You would also have to register this new pair style with the kspace front end.

Pieter

3

I think you could include the Coulombic interactions in your
tabulation (and the Ewald damping part), assuming atoms
of a certain type have the same charge. Then you
can run pair table with PPPM or Ewald to add the long-range
part.

Steve