How to simulate the quadrupole interaction between carbon and oxygen

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1

Dear lammps user,

I am trying to simulation the interaction between water and the Single-wall carbon nanotube (SWCNT). There is a quadrupole interaction between the charged sites of carbon atoms and oxygen atoms.

Is there any command in lammps that can simulate the quadrupole interaction ?

Thanks for your help.

2

Dear lammps user,

I am trying to simulation the interaction between water and the Single-wall carbon nanotube (SWCNT). There is a quadrupole interaction between the charged sites of carbon atoms and oxygen atoms.

Is there any command in lammps that can simulate the quadrupole interaction ?

no, there is not. you would have to write a new pair style. you can look at the styles in the DIPOLE package for guidance.

axel.