Coarse grained (mW) water-graphene system

LAMMPS LAMMPS Mailing List Mirror
1

Dear Lammps users,

I want to simulate the ice nucleation on graphene surface. The simulation employs mW water model. The carbon?Cwater interaction is represented by the two-body term of the mW model, where the interaction parameters between water and carbon are 0.32 nm and 0.13 kcal/mol. The carbon atoms are fixed. If the atom ID of water is 1 and the atom ID of carbon is 2, then the command for water-water interactions may be written as

pair_style sw

pair_coeff * * sw Si.sw Si NULL

But I don’t know how to write the command for the water-carbon interactions. Should I modify the parameters in potential file ?

Law

2

Hi, if you are trying to simulate a water-graphene system, why are you starting from the input for the Stillinger-Weber model for Silicon?

I would start from reading the documentation for the pair style that you want to use, provided it’s implemented at all.

Giacomo