How to simulate the eletrostatic quadrupole interaction between carbon and water?

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1

Dear lammps uses,

Now I’m trying to simulate the interaction between carbon and water. There is an eletrostatic quadrupole interaction between the carbon atoms and the partial charges
on the water hydrogen and oxygen atoms in the form of [1]
.
Is there any command in “pair_style” that can directly do this?

I’m looking forwad to having your help.
Best wishes
Ruo-Yu Dong

[1] Catch.jpg

![_)5R$BH]GT)C_AFGD5U3@…866…jpg|293x67

2

no - you’d have to write code for a new pair style to do this.

Steve

![_)5R$BH]GT)C_AFGD5U3@…866…jpg|293x67

Catch.jpg